argument 1 = diamond-pspw.nw
argument 2 = -np
argument 3 = 2
============================== echo of input deck ==============================
title "Diamond 8 atom cubic cell - geometry and unit cell optimization"
echo
permanent_dir ./perm
scratch_dir ./scratch
start diamond-pspw
memory 950 mb
#**** Enter the geometry using fractional coordinates ****
geometry center noautosym noautoz print
system crystal
lat_a 3.56d0
lat_b 3.56d0
lat_c 3.56d0
alpha 90.0d0
beta 90.0d0
gamma 90.0d0
end
C -0.50000d0 -0.50000d0 -0.50000d0
C 0.00000d0 0.00000d0 -0.50000d0
C 0.00000d0 -0.50000d0 0.00000d0
C -0.50000d0 0.00000d0 0.00000d0
C -0.25000d0 -0.25000d0 -0.25000d0
C 0.25000d0 0.25000d0 -0.25000d0
C 0.25000d0 -0.25000d0 0.25000d0
C -0.25000d0 0.25000d0 0.25000d0
end
nwpw
ewald_rcut 3.0
ewald_ncut 8 #The default value of 1 needs to be increased
lmbfgs
xc pbe96
end
driver
clear
maxiter 40
end
set includestress .true. # option tells driver to optimize the unit cell
task pspw optimize ignore
================================================================================
Northwest Computational Chemistry Package (NWChem) 5.1.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999,
2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008,
2009, 2010
Pacific Northwest National Laboratory,
Battelle Memorial Institute.
>>> All Rights Reserved <<<
DISCLAIMER
----------
This material was prepared as an account of work sponsored
by an agency of the United States Government. Neither the
United States Government nor the United States Department
of Energy, nor Battelle, nor any of their employees, MAKES
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
LIMITED USE
-----------
This software (including any documentation) is being made
available to you for your internal use only, solely for use
in performance of work directly for the U.S. Federal
Government or work under contracts with the U.S. Department
of Energy or other U.S. Federal Government agencies. This
software is a version which has not yet been evaluated and
cleared for commercialization. Adherence to this notice
may be necessary for the author, Battelle Memorial
Institute, to successfully assert copyright in and
commercialize this software. This software is not intended
for duplication or distribution to third parties without
the permission of the Manager of Software Products at
Pacific Northwest National Laboratory, Richland,
Washington, 99352.
ACKNOWLEDGMENT
--------------
This software and its documentation were produced with
Government support under Contract Number DE-AC05-76RL01830
awarded by the United States Department of Energy. The
Government retains a paid-up non-exclusive, irrevocable
worldwide license to reproduce, prepare derivative works,
perform publicly and display publicly by or for the
Government, including the right to distribute to other
Government contractors.
Job information
---------------
hostname = seattle-1
program = nwchem
date = Wed Aug 25 18:26:06 2010
compiled = Fri_Aug_20_12:08:24_2010
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
input = diamond-pspw.nw
prefix = diamond-pspw.
data base = ./perm/diamond-pspw.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 31129601 doubles = 237.5 Mbytes
stack = 31129601 doubles = 237.5 Mbytes
global = 62259200 doubles = 475.0 Mbytes (distinct from heap & stack)
total = 124518402 doubles = 950.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = ./perm
0 scratch = ./scratch
NWChem Input Module
-------------------
Diamond 8 atom cubic cell - geometry and unit cell optimization
---------------------------------------------------------------
!!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!!
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 1.78000000 1.78000000 1.78000000
2 C 6.0000 0.00000000 0.00000000 1.78000000
3 C 6.0000 0.00000000 1.78000000 0.00000000
4 C 6.0000 1.78000000 0.00000000 0.00000000
5 C 6.0000 2.67000000 2.67000000 2.67000000
6 C 6.0000 0.89000000 0.89000000 2.67000000
7 C 6.0000 0.89000000 2.67000000 0.89000000
8 C 6.0000 2.67000000 0.89000000 0.89000000
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 3.560 0.000 0.000 >
a2=< 0.000 3.560 0.000 >
a3=< 0.000 0.000 3.560 >
a= 3.560 b= 3.560 c= 3.560
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 45.1
reciprocal lattice vectors in a.u.
b1=< 0.934 0.000 0.000 >
b2=< 0.000 0.934 0.000 >
b3=< 0.000 0.000 0.934 >
Atomic Mass
-----------
C 12.000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
5 C | 1 C | 2.91306 | 1.54153
6 C | 1 C | 2.91306 | 1.54153
6 C | 2 C | 2.91306 | 1.54153
7 C | 1 C | 2.91306 | 1.54153
7 C | 3 C | 2.91306 | 1.54153
8 C | 1 C | 2.91306 | 1.54153
8 C | 4 C | 2.91306 | 1.54153
------------------------------------------------------------------------------
number of included internuclear distances: 7
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
5 C | 1 C | 6 C | 109.47
5 C | 1 C | 7 C | 109.47
5 C | 1 C | 8 C | 109.47
6 C | 1 C | 7 C | 109.47
6 C | 1 C | 8 C | 109.47
7 C | 1 C | 8 C | 109.47
1 C | 6 C | 2 C | 109.47
1 C | 7 C | 3 C | 109.47
1 C | 8 C | 4 C | 109.47
------------------------------------------------------------------------------
number of included internuclear angles: 9
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
Diamond 8 atom cubic cell - geometry and unit cell optimization
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 1.0D-07
maximum number of steps (nptopt) = 40
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =
-------------------
Energy Minimization
-------------------
INCLUDING STRESS !!!!!!!!!!!!!!!!
Using diagonal initial Hessian
The initial hessian
1 2 3 4 5 6 7 8
1 22.6291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 22.6291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 22.6291 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 22.6291 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 22.6291 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 22.6291 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.6291 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.6291
9 10 11 12 13 14 15 16
9 22.6291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 22.6291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11 0.0000 0.0000 22.6291 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 22.6291 0.0000 0.0000 0.0000 0.0000
13 0.0000 0.0000 0.0000 0.0000 22.6291 0.0000 0.0000 0.0000
14 0.0000 0.0000 0.0000 0.0000 0.0000 22.6291 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.6291 0.0000
16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.6291
17 18 19 20 21 22 23 24
17 22.6291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
18 0.0000 22.6291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
19 0.0000 0.0000 22.6291 0.0000 0.0000 0.0000 0.0000 0.0000
20 0.0000 0.0000 0.0000 22.6291 0.0000 0.0000 0.0000 0.0000
21 0.0000 0.0000 0.0000 0.0000 22.6291 0.0000 0.0000 0.0000
22 0.0000 0.0000 0.0000 0.0000 0.0000 22.6291 0.0000 0.0000
23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.6291 0.0000
24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.6291
25 26 27 28 29 30 31 32
25 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
26 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
27 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000
28 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000
29 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000
30 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000
31 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000
32 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000
33
33 0.5000
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 1.78000000 1.78000000 1.78000000
2 C 6.0000 0.00000000 0.00000000 1.78000000
3 C 6.0000 0.00000000 1.78000000 0.00000000
4 C 6.0000 1.78000000 0.00000000 0.00000000
5 C 6.0000 2.67000000 2.67000000 2.67000000
6 C 6.0000 0.89000000 0.89000000 2.67000000
7 C 6.0000 0.89000000 2.67000000 0.89000000
8 C 6.0000 2.67000000 0.89000000 0.89000000
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 3.560 0.000 0.000 >
a2=< 0.000 3.560 0.000 >
a3=< 0.000 0.000 3.560 >
a= 3.560 b= 3.560 c= 3.560
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 45.1
reciprocal lattice vectors in a.u.
b1=< 0.934 0.000 0.000 >
b2=< 0.000 0.934 0.000 >
b3=< 0.000 0.000 0.934 >
Atomic Mass
-----------
C 12.000000
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: <
/home/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/>
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassman/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Aug 25 18:26:09 2010 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: <
/home/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/>
Generating 1d pseudopotential for C
Generated formatted_filename: ./perm/C.vpp
random planewave guess, initial psi:
diamond-pspw.movecs
- spin, nalpha, nbeta: 1 16
0
input psi filename:./perm/diamond-pspw.movecs
Warning - Gram-Schmidt being performed on psi: 16.0000000000000
10.2916313402693 16.0000000000000 5.70836865973073
number of processors used: 2
processor grid : 2 x 1
parallel mapping : hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C core charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
C : 8
number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 6.727 0.000 0.000 >
a2=< 0.000 6.727 0.000 >
a3=< 0.000 0.000 6.727 >
reciprocal: b1=< 0.934 0.000 0.000 >
b2=< 0.000 0.934 0.000 >
b3=< 0.000 0.000 0.934 >
lattice: a= 6.727 b= 6.727 c= 6.727
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 304.5
density cutoff= 70.000 fft= 28x 28x 28( 4205 waves 2103 per task)
wavefnc cutoff= 35.000 fft= 28x 28x 28( 1485 waves 743 per task)
ewald summation: cut radius= 3.00 and 8
madelung= 1.76011888
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Aug 25 18:26:18 2010 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
Warning: Lagrange Multiplier tolerance too high: 1.776356839400250E-015
+Try using a smaller time step
+Gram-Schmidt being performed, spin: 1
- 15 steepest descent iterations performed
10 -0.3971906880E+02 -0.64967E+00 0.12795E+01
- 10 steepest descent iterations performed
20 -0.4297063571E+02 -0.92846E-01 0.95660E-01
- 10 steepest descent iterations performed
30 -0.4356234876E+02 -0.10673E+00 0.71201E-01
- 10 steepest descent iterations performed
40 -0.4445912927E+02 -0.37247E-01 0.49185E-01
- 10 steepest descent iterations performed
50 -0.4494631617E+02 -0.13366E-01 0.35011E-01
- 10 steepest descent iterations performed
60 -0.4504800058E+02 -0.14542E-02 0.68460E-02
70 -0.4505748792E+02 -0.76855E-04 0.88516E-03
80 -0.4505768187E+02 -0.28817E-05 0.62605E-05
90 -0.4505769172E+02 -0.15904E-06 0.78377E-06
100 -0.4505769182E+02 -0.92653E-07 0.72857E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Aug 25 18:26:48 2010 <<<
== Summary Of Results ==
number of electrons: spin up= 16.00000 down= 16.00000 (real space)
total energy : -0.4505769182E+02 ( -0.56322E+01/ion)
total orbital energy: 0.6105459745E+01 ( 0.38159E+00/electron)
hartree energy : 0.4294091360E+01 ( 0.26838E+00/electron)
exc-corr energy : -0.1444654233E+02 ( -0.90291E+00/electron)
ion-ion energy : -0.5124621968E+02 ( -0.64058E+01/ion)
kinetic (planewave) : 0.3477051778E+02 ( 0.21732E+01/electron)
V_local (planewave) : -0.1730018464E+02 ( -0.10813E+01/electron)
V_nl (planewave) : -0.1129354299E+01 ( -0.70585E-01/electron)
V_Coul (planewave) : 0.8588182720E+01 ( 0.53676E+00/electron)
V_xc. (planewave) : -0.1882370181E+02 ( -0.11765E+01/electron)
Virial Coefficient : -0.8244069938E+00
orbital energies:
0.5036739E+00 ( 13.706eV)
0.5036725E+00 ( 13.706eV)
0.5036713E+00 ( 13.706eV)
0.2701198E+00 ( 7.350eV)
0.2701180E+00 ( 7.350eV)
0.2701167E+00 ( 7.350eV)
0.2701160E+00 ( 7.350eV)
0.2701137E+00 ( 7.350eV)
0.2701116E+00 ( 7.350eV)
0.3486147E-01 ( 0.949eV)
0.3486029E-01 ( 0.949eV)
0.3485739E-01 ( 0.949eV)
0.3485290E-01 ( 0.948eV)
0.3485216E-01 ( 0.948eV)
0.3484997E-01 ( 0.948eV)
-0.2881178E+00 ( -7.840eV)
Total PSPW energy : -0.4505769182E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.8409, 0.8409, 0.8409 )
crystal ( 0.0000, 0.0000, 0.0000 )
== Crystal Dipole ==
mu = ( -0.0001, 0.0002, -0.0001 ) au
|mu| = 0.0002 au, 0.0005 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( 26.9096, 26.9099, 26.9096 ) au
|mu| = 46.6090 au, 118.4613 Debye
Translation force removed: ( 0.00002 0.00002 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.00002 0.00012 -0.00008 )
2 C ( -0.00002 -0.00010 0.00010 )
3 C ( -0.00002 -0.00006 0.00002 )
4 C ( -0.00005 0.00000 -0.00001 )
5 C ( -0.00001 0.00000 0.00009 )
6 C ( 0.00009 0.00009 -0.00010 )
7 C ( -0.00004 0.00007 -0.00006 )
8 C ( 0.00003 -0.00011 0.00005 )
C.O.M. ( 0.00000 0.00000 0.00000 )
===============================================
|F| = 0.327344E-03
|F|/nion = 0.409180E-04
max|Fatom|= 0.159459E-03 ( 0.008eV/Angstrom)
Outputing formatted_stress_filename: ./perm/C.vpp2
======================
= Stress calculation =
======================
============= total gradient ==============
S = ( -0.04889 -0.00001 0.00001 )
( -0.00001 -0.04885 -0.00002 )
( 0.00001 -0.00002 -0.04885 )
===================================================
|S| = 0.84636E-01
pressure = -.489E-01 au
= -.144E+02 Mbar
= -.144E+04 GPa
= -.142E+08 atm
dE/da = -0.04889
dE/db = -0.04885
dE/dc = -0.04885
dE/dalpha = 0.00000
dE/dbeta = -0.00006
dE/dgamma = 0.00017
output psi filename:./perm/diamond-pspw.movecs
== Timing ==
cputime in seconds
prologue : 0.737484E+01
main loop : 0.316526E+02
epilogue : 0.374439E-01
total : 0.390648E+02
cputime/step: 0.115100E+00 ( 275 evalulations, 91 linesearches)
Time spent doing total step
FFTs : 0.217765E+01 0.791874E-02
dot products : 0.681967E+00 0.247988E-02
geodesic : 0.803412E+00 0.292150E-02
ffm_dgemm : 0.151560E+00 0.551126E-03
fmf_dgemm : 0.579377E+00 0.210683E-02
m_diagonalize : 0.797454E-02 0.289983E-04
- m_tredq : 0.000000E+00 0.000000E+00
- m_getdiags : 0.000000E+00 0.000000E+00
- m_tqliq : 0.000000E+00 0.000000E+00
- m_eigsrt : 0.000000E+00 0.000000E+00
exchange correlation : 0.254424E+01 0.925177E-02
local pseudopotentials : 0.224686E-02 0.817039E-05
non-local pseudopotentials : 0.947477E+00 0.344537E-02
hartree potentials : 0.165987E-01 0.603589E-04
ion-ion interaction : 0.286020E+00 0.104007E-02
structure factors : 0.168197E-01 0.611625E-04
phase factors : 0.169277E-04 0.615553E-07
masking and packing : 0.762035E+00 0.277104E-02
queue fft : 0.605109E+01 0.220040E-01
queue fft (serial) : 0.363721E+01 0.132262E-01
queue fft (message passing): 0.230147E+01 0.836897E-02
HFX potential : 0.000000E+00 0.000000E+00
qmmm LJ : 0.000000E+00 0.000000E+00
qmmm residual Q : 0.000000E+00 0.000000E+00
>>> JOB COMPLETED AT Wed Aug 25 18:26:48 2010 <<<
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -45.05769182 0.0D+00 0.04889 0.01474 0.00000 0.00000 42.3
ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassman/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Aug 25 18:26:48 2010 <<<
================ input data ========================
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename: ./perm/C.vpp
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
input psi filename:./perm/diamond-pspw.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping : hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C core charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
C : 8
number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 6.825 0.000 0.000 >
a2=< 0.000 6.825 0.000 >
a3=< 0.000 0.000 6.825 >
reciprocal: b1=< 0.921 0.000 0.000 >
b2=< 0.000 0.921 0.000 >
b3=< 0.000 0.000 0.921 >
lattice: a= 6.825 b= 6.825 c= 6.825
alpha= 89.999 beta= 90.000 gamma= 90.000
omega= 317.9
density cutoff= 70.000 fft= 28x 28x 28( 4463 waves 2232 per task)
wavefnc cutoff= 35.000 fft= 28x 28x 28( 1560 waves 780 per task)
ewald summation: cut radius= 3.00 and 8
madelung= 1.76011888
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Aug 25 18:26:54 2010 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4507054807E+02 -0.50978E-04 0.14376E-02
20 -0.4507061160E+02 -0.84898E-07 0.24855E-06
30 -0.4507061164E+02 -0.33984E-07 0.49677E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Aug 25 18:27:01 2010 <<<
== Summary Of Results ==
number of electrons: spin up= 16.00000 down= 16.00000 (real space)
total energy : -0.4507061164E+02 ( -0.56338E+01/ion)
total orbital energy: 0.5497510423E+01 ( 0.34359E+00/electron)
hartree energy : 0.4387695400E+01 ( 0.27423E+00/electron)
exc-corr energy : -0.1430816252E+02 ( -0.89426E+00/electron)
ion-ion energy : -0.5051243317E+02 ( -0.63141E+01/ion)
kinetic (planewave) : 0.3417962204E+02 ( 0.21362E+01/electron)
V_local (planewave) : -0.1778925786E+02 ( -0.11118E+01/electron)
V_nl (planewave) : -0.1028075530E+01 ( -0.64255E-01/electron)
V_Coul (planewave) : 0.8775390801E+01 ( 0.54846E+00/electron)
V_xc. (planewave) : -0.1864016903E+02 ( -0.11650E+01/electron)
Virial Coefficient : -0.8391582442E+00
orbital energies:
0.4759651E+00 ( 12.952eV)
0.4759460E+00 ( 12.951eV)
0.4759168E+00 ( 12.950eV)
0.2515583E+00 ( 6.845eV)
0.2515524E+00 ( 6.845eV)
0.2515509E+00 ( 6.845eV)
0.2515450E+00 ( 6.845eV)
0.2515409E+00 ( 6.845eV)
0.2515385E+00 ( 6.845eV)
0.1780334E-01 ( 0.484eV)
0.1779234E-01 ( 0.484eV)
0.1778956E-01 ( 0.484eV)
0.1778241E-01 ( 0.484eV)
0.1778041E-01 ( 0.484eV)
0.1777200E-01 ( 0.484eV)
-0.2950788E+00 ( -8.030eV)
Total PSPW energy : -0.4507061164E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
crystal ( 0.0000, 0.0000, 0.0000 )
== Crystal Dipole ==
mu = ( -0.0004, 0.0016, 0.0002 ) au
|mu| = 0.0017 au, 0.0042 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0004, 0.0016, 0.0002 ) au
|mu| = 0.0017 au, 0.0042 Debye
output psi filename:./perm/diamond-pspw.movecs
== Timing ==
cputime in seconds
prologue : 0.436980E+01
main loop : 0.883085E+01
epilogue : 0.371630E-01
total : 0.132378E+02
cputime/step: 0.180221E+00 ( 49 evalulations, 21 linesearches)
Time spent doing total step
FFTs : 0.368628E+00 0.752301E-02
dot products : 0.108059E+00 0.220529E-02
geodesic : 0.165838E+00 0.338444E-02
ffm_dgemm : 0.208903E-01 0.426333E-03
fmf_dgemm : 0.129812E+00 0.264923E-02
m_diagonalize : 0.185011E-02 0.377573E-04
- m_tredq : 0.000000E+00 0.000000E+00
- m_getdiags : 0.000000E+00 0.000000E+00
- m_tqliq : 0.000000E+00 0.000000E+00
- m_eigsrt : 0.000000E+00 0.000000E+00
exchange correlation : 0.434790E+00 0.887326E-02
local pseudopotentials : 0.223160E-03 0.455428E-05
non-local pseudopotentials : 0.176922E+00 0.361066E-02
hartree potentials : 0.365663E-02 0.746250E-04
ion-ion interaction : 0.503352E-01 0.102725E-02
structure factors : 0.369740E-02 0.754570E-04
phase factors : 0.128736E-04 0.262727E-06
masking and packing : 0.144144E+00 0.294171E-02
queue fft : 0.111546E+01 0.227644E-01
queue fft (serial) : 0.678426E+00 0.138454E-01
queue fft (message passing): 0.415224E+00 0.847395E-02
HFX potential : 0.000000E+00 0.000000E+00
qmmm LJ : 0.000000E+00 0.000000E+00
qmmm residual Q : 0.000000E+00 0.000000E+00
>>> JOB COMPLETED AT Wed Aug 25 18:27:01 2010 <<<
Line search:
step= 1.00 grad=-1.4D-02 hess= 1.4D-03 energy= -45.070612 mode=restrict
new step= 4.00 predicted energy= -45.092491
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 1.88357221 1.88400619 1.88306712
2 C 6.0000 -0.00010290 -0.00040877 1.88383413
3 C 6.0000 -0.00007193 1.88315331 0.00013072
4 C 6.0000 1.88323777 0.00000352 -0.00007585
5 C 6.0000 2.82515178 2.82520709 2.82554671
6 C 6.0000 0.94211557 0.94215432 2.82466773
7 C 6.0000 0.94156784 2.82544011 0.94150504
8 C 6.0000 2.82536416 0.94123723 0.94189844
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 3.767 0.000 0.000 >
a2=< 0.000 3.767 0.000 >
a3=< 0.000 0.000 3.767 >
a= 3.767 b= 3.767 c= 3.767
alpha= 89.998 beta= 90.001 gamma= 89.999
omega= 53.4
reciprocal lattice vectors in a.u.
b1=< 0.883 0.000 0.000 >
b2=< 0.000 0.883 0.000 >
b3=< 0.000 0.000 0.883 >
Atomic Mass
-----------
C 12.000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassman/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Aug 25 18:27:01 2010 <<<
================ input data ========================
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename: ./perm/C.vpp
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
input psi filename:./perm/diamond-pspw.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping : hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C core charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
C : 8
number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 7.119 0.000 0.000 >
a2=< 0.000 7.118 0.000 >
a3=< 0.000 0.000 7.118 >
reciprocal: b1=< 0.883 0.000 0.000 >
b2=< 0.000 0.883 0.000 >
b3=< 0.000 0.000 0.883 >
lattice: a= 7.119 b= 7.118 c= 7.118
alpha= 89.998 beta= 90.001 gamma= 89.999
omega= 360.7
density cutoff= 70.000 fft= 28x 28x 28( 5030 waves 2515 per task)
wavefnc cutoff= 35.000 fft= 28x 28x 28( 1788 waves 894 per task)
ewald summation: cut radius= 3.00 and 8
madelung= 1.76011888
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Aug 25 18:27:10 2010 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4506431418E+02 -0.48729E-03 0.11942E-01
20 -0.4506493398E+02 -0.98790E-06 0.26591E-05
30 -0.4506493495E+02 -0.92108E-07 0.30654E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Aug 25 18:27:20 2010 <<<
== Summary Of Results ==
number of electrons: spin up= 16.00000 down= 16.00000 (real space)
total energy : -0.4506493495E+02 ( -0.56331E+01/ion)
total orbital energy: 0.3830371949E+01 ( 0.23940E+00/electron)
hartree energy : 0.4669109192E+01 ( 0.29182E+00/electron)
exc-corr energy : -0.1392167658E+02 ( -0.87010E+00/electron)
ion-ion energy : -0.4843196539E+02 ( -0.60540E+01/ion)
kinetic (planewave) : 0.3257986074E+02 ( 0.20362E+01/electron)
V_local (planewave) : -0.1921614441E+02 ( -0.12010E+01/electron)
V_nl (planewave) : -0.7441184995E+00 ( -0.46507E-01/electron)
V_Coul (planewave) : 0.9338218385E+01 ( 0.58364E+00/electron)
V_xc. (planewave) : -0.1812744426E+02 ( -0.11330E+01/electron)
Virial Coefficient : -0.8824312977E+00
orbital energies:
0.3995161E+00 ( 10.871eV)
0.3994447E+00 ( 10.870eV)
0.3993356E+00 ( 10.867eV)
0.2010769E+00 ( 5.472eV)
0.2010509E+00 ( 5.471eV)
0.2010456E+00 ( 5.471eV)
0.2010213E+00 ( 5.470eV)
0.2010082E+00 ( 5.470eV)
0.2009990E+00 ( 5.470eV)
-0.2917747E-01 ( -0.794eV)
-0.2922469E-01 ( -0.795eV)
-0.2923844E-01 ( -0.796eV)
-0.2926730E-01 ( -0.796eV)
-0.2927289E-01 ( -0.797eV)
-0.2931043E-01 ( -0.798eV)
-0.3138210E+00 ( -8.540eV)
Total PSPW energy : -0.4506493495E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0001, -0.0002, 0.0000 )
spin down ( 0.0001, -0.0002, 0.0000 )
total ( 0.0001, -0.0002, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
crystal ( 0.0000, 0.0000, 0.0000 )
== Crystal Dipole ==
mu = ( -0.0020, 0.0065, 0.0011 ) au
|mu| = 0.0069 au, 0.0175 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0020, 0.0064, 0.0012 ) au
|mu| = 0.0069 au, 0.0174 Debye
Translation force removed: ( 0.00000 0.00000 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.00003 -0.00031 0.00017 )
2 C ( 0.00014 0.00035 -0.00026 )
3 C ( 0.00014 0.00013 -0.00007 )
4 C ( 0.00022 0.00011 0.00001 )
5 C ( -0.00004 -0.00009 -0.00020 )
6 C ( -0.00032 -0.00023 0.00028 )
7 C ( 0.00001 -0.00024 0.00016 )
8 C ( -0.00017 0.00027 -0.00008 )
C.O.M. ( 0.00000 0.00000 0.00000 )
===============================================
|F| = 0.961652E-03
|F|/nion = 0.120206E-03
max|Fatom|= 0.486987E-03 ( 0.025eV/Angstrom)
pseudopotential is not correctly formatted:
C.vpp2
Outputing formatted_stress_filename: ./perm/C.vpp2
======================
= Stress calculation =
======================
============= total gradient ==============
S = ( 0.04796 0.00001 -0.00001 )
( 0.00001 0.04790 0.00004 )
( -0.00001 0.00004 0.04790 )
===================================================
|S| = 0.82997E-01
pressure = 0.479E-01 au
= 0.141E+02 Mbar
= 0.141E+04 GPa
= 0.139E+08 atm
dE/da = 0.04796
dE/db = 0.04790
dE/dc = 0.04790
dE/dalpha = 0.00001
dE/dbeta = 0.00005
dE/dgamma = -0.00031
output psi filename:./perm/diamond-pspw.movecs
== Timing ==
cputime in seconds
prologue : 0.590556E+01
main loop : 0.129477E+02
epilogue : 0.561819E-01
total : 0.189094E+02
cputime/step: 0.239772E+00 ( 54 evalulations, 24 linesearches)
Time spent doing total step
FFTs : 0.434795E+00 0.805175E-02
dot products : 0.185383E+00 0.343302E-02
geodesic : 0.235298E+00 0.435737E-02
ffm_dgemm : 0.278523E-01 0.515784E-03
fmf_dgemm : 0.173897E+00 0.322031E-02
m_diagonalize : 0.220297E-02 0.407957E-04
- m_tredq : 0.000000E+00 0.000000E+00
- m_getdiags : 0.000000E+00 0.000000E+00
- m_tqliq : 0.000000E+00 0.000000E+00
- m_eigsrt : 0.000000E+00 0.000000E+00
exchange correlation : 0.508145E+00 0.941010E-02
local pseudopotentials : 0.259709E-02 0.480943E-04
non-local pseudopotentials : 0.267655E+00 0.495658E-02
hartree potentials : 0.465298E-02 0.861662E-04
ion-ion interaction : 0.165659E+00 0.306775E-02
structure factors : 0.586579E-02 0.108626E-03
phase factors : 0.119199E-04 0.220739E-06
masking and packing : 0.158753E+00 0.293987E-02
queue fft : 0.130064E+01 0.240859E-01
queue fft (serial) : 0.809244E+00 0.149860E-01
queue fft (message passing): 0.468160E+00 0.866964E-02
HFX potential : 0.000000E+00 0.000000E+00
qmmm LJ : 0.000000E+00 0.000000E+00
qmmm residual Q : 0.000000E+00 0.000000E+00
>>> JOB COMPLETED AT Wed Aug 25 18:27:20 2010 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -45.06493495 -7.2D-03 0.04796 0.01450 0.11786 0.39108 74.5
Restricting large step in mode 1 eval= 2.5D-01 step=-3.4D-01 new=-3.0D-01
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassman/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Aug 25 18:27:20 2010 <<<
================ input data ========================
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename: ./perm/C.vpp
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
input psi filename:./perm/diamond-pspw.movecs
Warning - Gram-Schmidt being performed on psi: 16.0000000000000
15.9999445471374 16.0000000000000 5.545286264130311E-005
number of processors used: 2
processor grid : 2 x 1
parallel mapping : hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C core charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
C : 8
number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 6.945 0.000 0.000 >
a2=< 0.000 6.945 0.000 >
a3=< 0.000 0.000 6.945 >
reciprocal: b1=< 0.905 0.000 0.000 >
b2=< 0.000 0.905 0.000 >
b3=< 0.000 0.000 0.905 >
lattice: a= 6.945 b= 6.945 c= 6.945
alpha= 89.999 beta= 90.001 gamma= 89.999
omega= 335.0
density cutoff= 70.000 fft= 28x 28x 28( 4718 waves 2359 per task)
wavefnc cutoff= 35.000 fft= 28x 28x 28( 1644 waves 822 per task)
ewald summation: cut radius= 3.00 and 8
madelung= 1.76011888
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Aug 25 18:27:26 2010 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4507665778E+02 -0.13829E-03 0.44689E-02
20 -0.4507683140E+02 -0.24166E-06 0.58406E-06
30 -0.4507683155E+02 -0.51851E-07 0.34168E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Aug 25 18:27:35 2010 <<<
== Summary Of Results ==
number of electrons: spin up= 16.00000 down= 16.00000 (real space)
total energy : -0.4507683155E+02 ( -0.56346E+01/ion)
total orbital energy: 0.4787009730E+01 ( 0.29919E+00/electron)
hartree energy : 0.4502770693E+01 ( 0.28142E+00/electron)
exc-corr energy : -0.1414516535E+02 ( -0.88407E+00/electron)
ion-ion energy : -0.4963981167E+02 ( -0.62050E+01/ion)
kinetic (planewave) : 0.3349700505E+02 ( 0.20936E+01/electron)
V_local (planewave) : -0.1838151208E+02 ( -0.11488E+01/electron)
V_nl (planewave) : -0.9101181997E+00 ( -0.56882E-01/electron)
V_Coul (planewave) : 0.9005541386E+01 ( 0.56285E+00/electron)
V_xc. (planewave) : -0.1842390643E+02 ( -0.11515E+01/electron)
Virial Coefficient : -0.8570914109E+00
orbital energies:
0.4430307E+00 ( 12.056eV)
0.4429725E+00 ( 12.054eV)
0.4429502E+00 ( 12.053eV)
0.2301170E+00 ( 6.262eV)
0.2300953E+00 ( 6.261eV)
0.2300926E+00 ( 6.261eV)
0.2300920E+00 ( 6.261eV)
0.2300889E+00 ( 6.261eV)
0.2300804E+00 ( 6.261eV)
-0.2132346E-02 ( -0.058eV)
-0.2140391E-02 ( -0.058eV)
-0.2144392E-02 ( -0.058eV)
-0.2146082E-02 ( -0.058eV)
-0.2154828E-02 ( -0.059eV)
-0.2162662E-02 ( -0.059eV)
-0.3031339E+00 ( -8.249eV)
Total PSPW energy : -0.4507683155E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
crystal ( 0.0000, 0.0000, 0.0000 )
== Crystal Dipole ==
mu = ( 0.0011, 0.0014, -0.0003 ) au
|mu| = 0.0018 au, 0.0046 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0011, 0.0014, -0.0003 ) au
|mu| = 0.0018 au, 0.0046 Debye
output psi filename:./perm/diamond-pspw.movecs
== Timing ==
cputime in seconds
prologue : 0.444075E+01
main loop : 0.984383E+01
epilogue : 0.581582E-01
total : 0.143427E+02
cputime/step: 0.196877E+00 ( 50 evalulations, 22 linesearches)
Time spent doing total step
FFTs : 0.417052E+00 0.834104E-02
dot products : 0.120870E+00 0.241739E-02
geodesic : 0.189719E+00 0.379437E-02
ffm_dgemm : 0.245417E-01 0.490833E-03
fmf_dgemm : 0.151823E+00 0.303646E-02
m_diagonalize : 0.204037E-02 0.408074E-04
- m_tredq : 0.000000E+00 0.000000E+00
- m_getdiags : 0.000000E+00 0.000000E+00
- m_tqliq : 0.000000E+00 0.000000E+00
- m_eigsrt : 0.000000E+00 0.000000E+00
exchange correlation : 0.483539E+00 0.967077E-02
local pseudopotentials : 0.256062E-03 0.512123E-05
non-local pseudopotentials : 0.198792E+00 0.397584E-02
hartree potentials : 0.414228E-02 0.828457E-04
ion-ion interaction : 0.512249E-01 0.102450E-02
structure factors : 0.429082E-02 0.858164E-04
phase factors : 0.159740E-04 0.319481E-06
masking and packing : 0.148817E+00 0.297634E-02
queue fft : 0.111139E+01 0.222278E-01
queue fft (serial) : 0.633067E+00 0.126613E-01
queue fft (message passing): 0.452817E+00 0.905634E-02
HFX potential : 0.000000E+00 0.000000E+00
qmmm LJ : 0.000000E+00 0.000000E+00
qmmm residual Q : 0.000000E+00 0.000000E+00
>>> JOB COMPLETED AT Wed Aug 25 18:27:35 2010 <<<
Line search:
step= 1.00 grad=-2.5D-02 hess= 1.3D-02 energy= -45.076832 mode=accept
new step= 1.00 predicted energy= -45.076832
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 1.83770442 1.83777393 1.83747391
2 C 6.0000 0.00002482 -0.00004775 1.83770048
3 C 6.0000 0.00003945 1.83751225 0.00002891
4 C 6.0000 1.83760689 0.00007162 -0.00004400
5 C 6.0000 2.75636476 2.75637857 2.75653219
6 C 6.0000 0.91885229 0.91892392 2.75627837
7 C 6.0000 0.91870365 2.75643945 0.91875943
8 C 6.0000 2.75642272 0.91866161 0.91886662
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 3.675 0.000 0.000 >
a2=< 0.000 3.675 0.000 >
a3=< 0.000 0.000 3.675 >
a= 3.675 b= 3.675 c= 3.675
alpha= 89.999 beta= 90.001 gamma= 89.999
omega= 49.6
reciprocal lattice vectors in a.u.
b1=< 0.905 0.000 0.000 >
b2=< 0.000 0.905 0.000 >
b3=< 0.000 0.000 0.905 >
Atomic Mass
-----------
C 12.000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassman/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Aug 25 18:27:35 2010 <<<
================ input data ========================
input psi filename:./perm/diamond-pspw.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping : hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C core charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
C : 8
number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 6.945 0.000 0.000 >
a2=< 0.000 6.945 0.000 >
a3=< 0.000 0.000 6.945 >
reciprocal: b1=< 0.905 0.000 0.000 >
b2=< 0.000 0.905 0.000 >
b3=< 0.000 0.000 0.905 >
lattice: a= 6.945 b= 6.945 c= 6.945
alpha= 89.999 beta= 90.001 gamma= 89.999
omega= 335.0
density cutoff= 70.000 fft= 28x 28x 28( 4718 waves 2359 per task)
wavefnc cutoff= 35.000 fft= 28x 28x 28( 1644 waves 822 per task)
ewald summation: cut radius= 3.00 and 8
madelung= 1.76011888
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Aug 25 18:27:40 2010 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4507683157E+02 -0.21485E-07 0.25175E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Aug 25 18:27:45 2010 <<<
== Summary Of Results ==
number of electrons: spin up= 16.00000 down= 16.00000 (real space)
total energy : -0.4507683157E+02 ( -0.56346E+01/ion)
total orbital energy: 0.4787004521E+01 ( 0.29919E+00/electron)
hartree energy : 0.4502764958E+01 ( 0.28142E+00/electron)
exc-corr energy : -0.1414516326E+02 ( -0.88407E+00/electron)
ion-ion energy : -0.4963981167E+02 ( -0.62050E+01/ion)
kinetic (planewave) : 0.3349700764E+02 ( 0.20936E+01/electron)
V_local (planewave) : -0.1838150664E+02 ( -0.11488E+01/electron)
V_nl (planewave) : -0.9101226062E+00 ( -0.56883E-01/electron)
V_Coul (planewave) : 0.9005529916E+01 ( 0.56285E+00/electron)
V_xc. (planewave) : -0.1842390380E+02 ( -0.11515E+01/electron)
Virial Coefficient : -0.8570915775E+00
orbital energies:
0.4430305E+00 ( 12.056eV)
0.4429723E+00 ( 12.054eV)
0.4429500E+00 ( 12.053eV)
0.2301168E+00 ( 6.262eV)
0.2300951E+00 ( 6.261eV)
0.2300924E+00 ( 6.261eV)
0.2300918E+00 ( 6.261eV)
0.2300887E+00 ( 6.261eV)
0.2300803E+00 ( 6.261eV)
-0.2132493E-02 ( -0.058eV)
-0.2140543E-02 ( -0.058eV)
-0.2144542E-02 ( -0.058eV)
-0.2146225E-02 ( -0.058eV)
-0.2154977E-02 ( -0.059eV)
-0.2162806E-02 ( -0.059eV)
-0.3031340E+00 ( -8.249eV)
Total PSPW energy : -0.4507683157E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
crystal ( 0.0000, 0.0000, 0.0000 )
== Crystal Dipole ==
mu = ( 0.0011, 0.0014, -0.0003 ) au
|mu| = 0.0018 au, 0.0046 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0011, 0.0014, -0.0003 ) au
|mu| = 0.0018 au, 0.0046 Debye
Translation force removed: ( 0.00000 0.00000 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.00003 0.00001 -0.00004 )
2 C ( -0.00006 -0.00006 0.00008 )
3 C ( -0.00007 -0.00009 0.00003 )
4 C ( -0.00010 0.00000 0.00001 )
5 C ( 0.00006 0.00001 0.00003 )
6 C ( 0.00009 0.00007 -0.00006 )
7 C ( 0.00003 0.00005 -0.00005 )
8 C ( 0.00007 0.00001 0.00001 )
C.O.M. ( 0.00000 0.00000 0.00000 )
===============================================
|F| = 0.267438E-03
|F|/nion = 0.334298E-04
max|Fatom|= 0.133196E-03 ( 0.007eV/Angstrom)
pseudopotential is not correctly formatted:
C.vpp2
Outputing formatted_stress_filename: ./perm/C.vpp2
======================
= Stress calculation =
======================
============= total gradient ==============
S = ( 0.00985 0.00001 -0.00001 )
( 0.00001 0.00982 0.00001 )
( -0.00001 0.00001 0.00982 )
===================================================
|S| = 0.17031E-01
pressure = 0.983E-02 au
= 0.289E+01 Mbar
= 0.289E+03 GPa
= 0.286E+07 atm
dE/da = 0.00985
dE/db = 0.00982
dE/dc = 0.00982
dE/dalpha = 0.00000
dE/dbeta = 0.00009
dE/dgamma = -0.00010
output psi filename:./perm/diamond-pspw.movecs
== Timing ==
cputime in seconds
prologue : 0.357829E+01
main loop : 0.689953E+01
epilogue : 0.514939E-01
total : 0.105293E+02
cputime/step: 0.172488E+01 ( 4 evalulations, 1 linesearches)
Time spent doing total step
FFTs : 0.377733E-01 0.944334E-02
dot products : 0.463133E-01 0.115783E-01
geodesic : 0.581193E-02 0.145298E-02
ffm_dgemm : 0.110197E-02 0.275493E-03
fmf_dgemm : 0.512099E-02 0.128025E-02
m_diagonalize : 0.174045E-03 0.435111E-04
- m_tredq : 0.000000E+00 0.000000E+00
- m_getdiags : 0.000000E+00 0.000000E+00
- m_tqliq : 0.000000E+00 0.000000E+00
- m_eigsrt : 0.000000E+00 0.000000E+00
exchange correlation : 0.449677E-01 0.112419E-01
local pseudopotentials : 0.252008E-02 0.630021E-03
non-local pseudopotentials : 0.650587E-01 0.162647E-01
hartree potentials : 0.390767E-03 0.976918E-04
ion-ion interaction : 0.126617E+00 0.316542E-01
structure factors : 0.204418E-02 0.511045E-03
phase factors : 0.181188E-04 0.452970E-05
masking and packing : 0.153388E-01 0.383471E-02
queue fft : 0.845129E-01 0.211282E-01
queue fft (serial) : 0.478353E-01 0.119588E-01
queue fft (message passing): 0.351705E-01 0.879261E-02
HFX potential : 0.000000E+00 0.000000E+00
qmmm LJ : 0.000000E+00 0.000000E+00
qmmm residual Q : 0.000000E+00 0.000000E+00
>>> JOB COMPLETED AT Wed Aug 25 18:27:45 2010 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -45.07683157 -1.2D-02 0.00985 0.00298 0.05222 0.17330 99.4
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassman/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Aug 25 18:27:45 2010 <<<
================ input data ========================
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename: ./perm/C.vpp
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
input psi filename:./perm/diamond-pspw.movecs
Warning - Gram-Schmidt being performed on psi: 16.0000000000000
15.9999917642133 16.0000000000000 8.235786697952108E-006
number of processors used: 2
processor grid : 2 x 1
parallel mapping : hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C core charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
C : 8
number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 6.900 0.000 0.000 >
a2=< 0.000 6.900 0.000 >
a3=< 0.000 0.000 6.900 >
reciprocal: b1=< 0.911 0.000 0.000 >
b2=< 0.000 0.911 0.000 >
b3=< 0.000 0.000 0.911 >
lattice: a= 6.900 b= 6.900 c= 6.900
alpha= 89.999 beta= 90.000 gamma= 90.000
omega= 328.6
density cutoff= 70.000 fft= 28x 28x 28( 4547 waves 2274 per task)
wavefnc cutoff= 35.000 fft= 28x 28x 28( 1620 waves 810 per task)
ewald summation: cut radius= 3.00 and 8
madelung= 1.76011888
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Aug 25 18:27:50 2010 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4507686034E+02 -0.86948E-05 0.29478E-03
20 -0.4507687196E+02 -0.56775E-07 0.39112E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Aug 25 18:27:56 2010 <<<
== Summary Of Results ==
number of electrons: spin up= 16.00000 down= 16.00000 (real space)
total energy : -0.4507687196E+02 ( -0.56346E+01/ion)
total orbital energy: 0.5046265902E+01 ( 0.31539E+00/electron)
hartree energy : 0.4459959685E+01 ( 0.27875E+00/electron)
exc-corr energy : -0.1420527206E+02 ( -0.88783E+00/electron)
ion-ion energy : -0.4996152340E+02 ( -0.62452E+01/ion)
kinetic (planewave) : 0.3374834087E+02 ( 0.21093E+01/electron)
V_local (planewave) : -0.1816358587E+02 ( -0.11352E+01/electron)
V_nl (planewave) : -0.9547911876E+00 ( -0.59674E-01/electron)
V_Coul (planewave) : 0.8919919371E+01 ( 0.55749E+00/electron)
V_xc. (planewave) : -0.1850361727E+02 ( -0.11565E+01/electron)
Virial Coefficient : -0.8504736597E+00
orbital energies:
0.4549011E+00 ( 12.379eV)
0.4548460E+00 ( 12.377eV)
0.4547362E+00 ( 12.374eV)
0.2379750E+00 ( 6.476eV)
0.2379677E+00 ( 6.475eV)
0.2379618E+00 ( 6.475eV)
0.2379473E+00 ( 6.475eV)
0.2379414E+00 ( 6.475eV)
0.2379382E+00 ( 6.475eV)
0.5211049E-02 ( 0.142eV)
0.5200724E-02 ( 0.142eV)
0.5194536E-02 ( 0.141eV)
0.5181679E-02 ( 0.141eV)
0.5175383E-02 ( 0.141eV)
0.5160842E-02 ( 0.140eV)
-0.3002059E+00 ( -8.169eV)
Total PSPW energy : -0.4507687196E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0001, 0.0000, 0.0000 )
spin down ( 0.0001, 0.0000, 0.0000 )
total ( 0.0001, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
crystal ( 0.0000, 0.0000, 0.0000 )
== Crystal Dipole ==
mu = ( -0.0019, -0.0005, 0.0007 ) au
|mu| = 0.0021 au, 0.0054 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0020, -0.0005, 0.0007 ) au
|mu| = 0.0021 au, 0.0054 Debye
output psi filename:./perm/diamond-pspw.movecs
== Timing ==
cputime in seconds
prologue : 0.466686E+01
main loop : 0.626714E+01
epilogue : 0.576405E+00
total : 0.115104E+02
cputime/step: 0.156678E+00 ( 40 evalulations, 18 linesearches)
Time spent doing total step
FFTs : 0.319111E+00 0.797777E-02
dot products : 0.999240E-01 0.249810E-02
geodesic : 0.144873E+00 0.362182E-02
ffm_dgemm : 0.212856E-01 0.532140E-03
fmf_dgemm : 0.114716E+00 0.286790E-02
m_diagonalize : 0.177286E-02 0.443216E-04
- m_tredq : 0.000000E+00 0.000000E+00
- m_getdiags : 0.000000E+00 0.000000E+00
- m_tqliq : 0.000000E+00 0.000000E+00
- m_eigsrt : 0.000000E+00 0.000000E+00
exchange correlation : 0.374956E+00 0.937390E-02
local pseudopotentials : 0.228882E-03 0.572205E-05
non-local pseudopotentials : 0.153141E+00 0.382854E-02
hartree potentials : 0.331974E-02 0.829935E-04
ion-ion interaction : 0.344460E-01 0.861150E-03
structure factors : 0.284719E-02 0.711799E-04
phase factors : 0.119199E-04 0.297998E-06
masking and packing : 0.110816E+00 0.277041E-02
queue fft : 0.844792E+00 0.211198E-01
queue fft (serial) : 0.501568E+00 0.125392E-01
queue fft (message passing): 0.327837E+00 0.819593E-02
HFX potential : 0.000000E+00 0.000000E+00
qmmm LJ : 0.000000E+00 0.000000E+00
qmmm residual Q : 0.000000E+00 0.000000E+00
>>> JOB COMPLETED AT Wed Aug 25 18:27:57 2010 <<<
Line search:
step= 1.00 grad=-1.3D-03 hess= 1.3D-03 energy= -45.076872 mode=downhill
new step= 0.52 predicted energy= -45.077172
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 1.83156602 1.83167063 1.83135162
2 C 6.0000 -0.00001674 -0.00009624 1.83165848
3 C 6.0000 -0.00002061 1.83134756 0.00005094
4 C 6.0000 1.83142289 0.00005990 -0.00003109
5 C 6.0000 2.74724875 2.74723559 2.74740144
6 C 6.0000 0.91587316 0.91592142 2.74708413
7 C 6.0000 0.91567786 2.74732642 0.91567449
8 C 6.0000 2.74731491 0.91561285 0.91582481
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 3.663 0.000 0.000 >
a2=< 0.000 3.663 0.000 >
a3=< 0.000 0.000 3.663 >
a= 3.663 b= 3.663 c= 3.663
alpha= 89.999 beta= 90.000 gamma= 90.000
omega= 49.1
reciprocal lattice vectors in a.u.
b1=< 0.908 0.000 0.000 >
b2=< 0.000 0.908 0.000 >
b3=< 0.000 0.000 0.908 >
Atomic Mass
-----------
C 12.000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassman/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Aug 25 18:27:57 2010 <<<
================ input data ========================
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename: ./perm/C.vpp
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
input psi filename:./perm/diamond-pspw.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping : hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C core charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
C : 8
number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 6.922 0.000 0.000 >
a2=< 0.000 6.922 0.000 >
a3=< 0.000 0.000 6.922 >
reciprocal: b1=< 0.908 0.000 0.000 >
b2=< 0.000 0.908 0.000 >
b3=< 0.000 0.000 0.908 >
lattice: a= 6.922 b= 6.922 c= 6.922
alpha= 89.999 beta= 90.000 gamma= 90.000
omega= 331.7
density cutoff= 70.000 fft= 28x 28x 28( 4586 waves 2293 per task)
wavefnc cutoff= 35.000 fft= 28x 28x 28( 1620 waves 810 per task)
ewald summation: cut radius= 3.00 and 8
madelung= 1.76011888
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Aug 25 18:28:03 2010 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4507677692E+02 -0.19905E-05 0.68134E-04
20 -0.4507677955E+02 -0.58054E-07 0.84479E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Aug 25 18:28:09 2010 <<<
== Summary Of Results ==
number of electrons: spin up= 16.00000 down= 16.00000 (real space)
total energy : -0.4507677955E+02 ( -0.56346E+01/ion)
total orbital energy: 0.4920226462E+01 ( 0.30751E+00/electron)
hartree energy : 0.4480581684E+01 ( 0.28004E+00/electron)
exc-corr energy : -0.1417599360E+02 ( -0.88600E+00/electron)
ion-ion energy : -0.4980522813E+02 ( -0.62257E+01/ion)
kinetic (planewave) : 0.3362552941E+02 ( 0.21016E+01/electron)
V_local (planewave) : -0.1826887113E+02 ( -0.11418E+01/electron)
V_nl (planewave) : -0.9327977840E+00 ( -0.58300E-01/electron)
V_Coul (planewave) : 0.8961163368E+01 ( 0.56007E+00/electron)
V_xc. (planewave) : -0.1846479740E+02 ( -0.11540E+01/electron)
Virial Coefficient : -0.8536758663E+00
orbital energies:
0.4490783E+00 ( 12.220eV)
0.4490613E+00 ( 12.220eV)
0.4490327E+00 ( 12.219eV)
0.2341375E+00 ( 6.371eV)
0.2341360E+00 ( 6.371eV)
0.2341342E+00 ( 6.371eV)
0.2341316E+00 ( 6.371eV)
0.2341259E+00 ( 6.371eV)
0.2341241E+00 ( 6.371eV)
0.1640988E-02 ( 0.045eV)
0.1635239E-02 ( 0.044eV)
0.1633121E-02 ( 0.044eV)
0.1630871E-02 ( 0.044eV)
0.1629143E-02 ( 0.044eV)
0.1618440E-02 ( 0.044eV)
-0.3016362E+00 ( -8.208eV)
Total PSPW energy : -0.4507677955E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
crystal ( 0.0000, 0.0000, 0.0000 )
== Crystal Dipole ==
mu = ( -0.0005, 0.0004, 0.0002 ) au
|mu| = 0.0007 au, 0.0017 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0005, 0.0004, 0.0002 ) au
|mu| = 0.0007 au, 0.0017 Debye
Translation force removed: ( 0.00000 0.00000 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.00004 0.00000 -0.00001 )
2 C ( 0.00004 0.00004 -0.00002 )
3 C ( 0.00004 0.00002 -0.00001 )
4 C ( 0.00004 0.00003 -0.00001 )
5 C ( -0.00003 -0.00003 0.00000 )
6 C ( -0.00005 -0.00003 0.00003 )
7 C ( -0.00003 -0.00003 0.00002 )
8 C ( -0.00004 0.00000 0.00001 )
C.O.M. ( 0.00000 0.00000 0.00000 )
===============================================
|F| = 0.139716E-03
|F|/nion = 0.174645E-04
max|Fatom|= 0.635804E-04 ( 0.003eV/Angstrom)
pseudopotential is not correctly formatted:
C.vpp2
Outputing formatted_stress_filename: ./perm/C.vpp2
======================
= Stress calculation =
======================
============= total gradient ==============
S = ( 0.00422 0.00000 0.00000 )
( 0.00000 0.00420 0.00002 )
( 0.00000 0.00002 0.00420 )
===================================================
|S| = 0.72816E-02
pressure = 0.420E-02 au
= 0.124E+01 Mbar
= 0.124E+03 GPa
= 0.122E+07 atm
dE/da = 0.00422
dE/db = 0.00420
dE/dc = 0.00420
dE/dalpha = 0.00000
dE/dbeta = 0.00001
dE/dgamma = -0.00013
output psi filename:./perm/diamond-pspw.movecs
== Timing ==
cputime in seconds
prologue : 0.427177E+01
main loop : 0.816511E+01
epilogue : 0.521340E-01
total : 0.124890E+02
cputime/step: 0.226809E+00 ( 36 evalulations, 16 linesearches)
Time spent doing total step
FFTs : 0.279590E+00 0.776640E-02
dot products : 0.112447E+00 0.312354E-02
geodesic : 0.124400E+00 0.345555E-02
ffm_dgemm : 0.162664E-01 0.451844E-03
fmf_dgemm : 0.101506E+00 0.281962E-02
m_diagonalize : 0.144027E-02 0.400075E-04
- m_tredq : 0.000000E+00 0.000000E+00
- m_getdiags : 0.000000E+00 0.000000E+00
- m_tqliq : 0.000000E+00 0.000000E+00
- m_eigsrt : 0.000000E+00 0.000000E+00
exchange correlation : 0.327031E+00 0.908420E-02
local pseudopotentials : 0.246286E-02 0.684129E-04
non-local pseudopotentials : 0.171143E+00 0.475396E-02
hartree potentials : 0.277448E-02 0.770688E-04
ion-ion interaction : 0.145750E+00 0.404862E-02
structure factors : 0.379131E-02 0.105314E-03
phase factors : 0.126362E-04 0.351005E-06
masking and packing : 0.101564E+00 0.282123E-02
queue fft : 0.717533E+00 0.199315E-01
queue fft (serial) : 0.411260E+00 0.114239E-01
queue fft (message passing): 0.293785E+00 0.816069E-02
HFX potential : 0.000000E+00 0.000000E+00
qmmm LJ : 0.000000E+00 0.000000E+00
qmmm residual Q : 0.000000E+00 0.000000E+00
>>> JOB COMPLETED AT Wed Aug 25 18:28:09 2010 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -45.07677955 5.2D-05 0.00422 0.00128 0.00695 0.02309 123.4
Restricting overall step due to uphill motion. alpha= 0.50
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassman/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Aug 25 18:28:09 2010 <<<
================ input data ========================
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename: ./perm/C.vpp
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
input psi filename:./perm/diamond-pspw.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping : hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C core charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
C : 8
number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 6.913 0.000 0.000 >
a2=< 0.000 6.913 0.000 >
a3=< 0.000 0.000 6.913 >
reciprocal: b1=< 0.909 0.000 0.000 >
b2=< 0.000 0.909 0.000 >
b3=< 0.000 0.000 0.909 >
lattice: a= 6.913 b= 6.913 c= 6.913
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 330.4
density cutoff= 70.000 fft= 28x 28x 28( 4586 waves 2293 per task)
wavefnc cutoff= 35.000 fft= 28x 28x 28( 1620 waves 810 per task)
ewald summation: cut radius= 3.00 and 8
madelung= 1.76011888
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Aug 25 18:28:14 2010 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4507685937E+02 -0.30800E-06 0.10907E-04
20 -0.4507685974E+02 -0.66610E-07 0.10222E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Aug 25 18:28:19 2010 <<<
== Summary Of Results ==
number of electrons: spin up= 16.00000 down= 16.00000 (real space)
total energy : -0.4507685974E+02 ( -0.56346E+01/ion)
total orbital energy: 0.4970203385E+01 ( 0.31064E+00/electron)
hartree energy : 0.4472326289E+01 ( 0.27952E+00/electron)
exc-corr energy : -0.1418760350E+02 ( -0.88673E+00/electron)
ion-ion energy : -0.4986732528E+02 ( -0.62334E+01/ion)
kinetic (planewave) : 0.3367396848E+02 ( 0.21046E+01/electron)
V_local (planewave) : -0.1822687252E+02 ( -0.11392E+01/electron)
V_nl (planewave) : -0.9413532119E+00 ( -0.58835E-01/electron)
V_Coul (planewave) : 0.8944652577E+01 ( 0.55904E+00/electron)
V_xc. (planewave) : -0.1848019194E+02 ( -0.11550E+01/electron)
Virial Coefficient : -0.8524022083E+00
orbital energies:
0.4513825E+00 ( 12.283eV)
0.4513371E+00 ( 12.282eV)
0.4513170E+00 ( 12.281eV)
0.2356611E+00 ( 6.413eV)
0.2356496E+00 ( 6.412eV)
0.2356476E+00 ( 6.412eV)
0.2356453E+00 ( 6.412eV)
0.2356435E+00 ( 6.412eV)
0.2356379E+00 ( 6.412eV)
0.3049244E-02 ( 0.083eV)
0.3047046E-02 ( 0.083eV)
0.3046159E-02 ( 0.083eV)
0.3039554E-02 ( 0.083eV)
0.3036372E-02 ( 0.083eV)
0.3031549E-02 ( 0.082eV)
-0.3010698E+00 ( -8.193eV)
Total PSPW energy : -0.4507685974E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
crystal ( 0.0000, 0.0000, 0.0000 )
== Crystal Dipole ==
mu = ( 0.0008, 0.0006, -0.0002 ) au
|mu| = 0.0011 au, 0.0027 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0008, 0.0006, -0.0002 ) au
|mu| = 0.0011 au, 0.0027 Debye
output psi filename:./perm/diamond-pspw.movecs
== Timing ==
cputime in seconds
prologue : 0.336754E+01
main loop : 0.676333E+01
epilogue : 0.525610E-01
total : 0.101834E+02
cputime/step: 0.225444E+00 ( 30 evalulations, 13 linesearches)
Time spent doing total step
FFTs : 0.232336E+00 0.774454E-02
dot products : 0.699100E-01 0.233033E-02
geodesic : 0.999861E-01 0.333287E-02
ffm_dgemm : 0.133081E-01 0.443603E-03
fmf_dgemm : 0.811962E-01 0.270654E-02
m_diagonalize : 0.118803E-02 0.396009E-04
- m_tredq : 0.000000E+00 0.000000E+00
- m_getdiags : 0.000000E+00 0.000000E+00
- m_tqliq : 0.000000E+00 0.000000E+00
- m_eigsrt : 0.000000E+00 0.000000E+00
exchange correlation : 0.269110E+00 0.897032E-02
local pseudopotentials : 0.249147E-03 0.830491E-05
non-local pseudopotentials : 0.117378E+00 0.391260E-02
hartree potentials : 0.227714E-02 0.759045E-04
ion-ion interaction : 0.354130E-01 0.118043E-02
structure factors : 0.246096E-02 0.820319E-04
phase factors : 0.159740E-04 0.532468E-06
masking and packing : 0.863494E-01 0.287831E-02
queue fft : 0.588516E+00 0.196172E-01
queue fft (serial) : 0.338708E+00 0.112903E-01
queue fft (message passing): 0.239928E+00 0.799761E-02
HFX potential : 0.000000E+00 0.000000E+00
qmmm LJ : 0.000000E+00 0.000000E+00
qmmm residual Q : 0.000000E+00 0.000000E+00
>>> JOB COMPLETED AT Wed Aug 25 18:28:19 2010 <<<
Line search:
step= 0.50 grad=-2.2D-04 hess= 1.1D-04 energy= -45.076860 mode=downhill
new step= 0.95 predicted energy= -45.076883
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 1.82728720 1.82730936 1.82700518
2 C 6.0000 0.00006984 -0.00002043 1.82726117
3 C 6.0000 0.00006345 1.82707237 0.00000439
4 C 6.0000 1.82717058 0.00011106 -0.00005095
5 C 6.0000 2.74065205 2.74065788 2.74086422
6 C 6.0000 0.91358342 0.91365346 2.74063793
7 C 6.0000 0.91343966 2.74073830 0.91353176
8 C 6.0000 2.74070033 0.91344208 0.91365591
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 3.654 0.000 0.000 >
a2=< 0.000 3.654 0.000 >
a3=< 0.000 0.000 3.654 >
a= 3.654 b= 3.654 c= 3.654
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 48.8
reciprocal lattice vectors in a.u.
b1=< 0.910 0.000 0.000 >
b2=< 0.000 0.910 0.000 >
b3=< 0.000 0.000 0.910 >
Atomic Mass
-----------
C 12.000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassman/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Aug 25 18:28:19 2010 <<<
================ input data ========================
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename: ./perm/C.vpp
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
input psi filename:./perm/diamond-pspw.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping : hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C core charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
C : 8
number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 6.906 0.000 0.000 >
a2=< 0.000 6.906 0.000 >
a3=< 0.000 0.000 6.906 >
reciprocal: b1=< 0.910 0.000 0.000 >
b2=< 0.000 0.910 0.000 >
b3=< 0.000 0.000 0.910 >
lattice: a= 6.906 b= 6.906 c= 6.906
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 329.3
density cutoff= 70.000 fft= 28x 28x 28( 4586 waves 2293 per task)
wavefnc cutoff= 35.000 fft= 28x 28x 28( 1620 waves 810 per task)
ewald summation: cut radius= 3.00 and 8
madelung= 1.76011888
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Aug 25 18:28:23 2010 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4507688262E+02 -0.27892E-06 0.88398E-05
20 -0.4507688287E+02 -0.95349E-07 0.66762E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Aug 25 18:28:29 2010 <<<
== Summary Of Results ==
number of electrons: spin up= 16.00000 down= 16.00000 (real space)
total energy : -0.4507688287E+02 ( -0.56346E+01/ion)
total orbital energy: 0.5015516090E+01 ( 0.31347E+00/electron)
hartree energy : 0.4464862503E+01 ( 0.27905E+00/electron)
exc-corr energy : -0.1419811693E+02 ( -0.88738E+00/electron)
ion-ion energy : -0.4992355318E+02 ( -0.62404E+01/ion)
kinetic (planewave) : 0.3371825561E+02 ( 0.21074E+01/electron)
V_local (planewave) : -0.1818894915E+02 ( -0.11368E+01/electron)
V_nl (planewave) : -0.9493817263E+00 ( -0.59336E-01/electron)
V_Coul (planewave) : 0.8929725006E+01 ( 0.55811E+00/electron)
V_xc. (planewave) : -0.1849413365E+02 ( -0.11559E+01/electron)
Virial Coefficient : -0.8512522075E+00
orbital energies:
0.4535129E+00 ( 12.341eV)
0.4534013E+00 ( 12.338eV)
0.4533472E+00 ( 12.336eV)
0.2370459E+00 ( 6.450eV)
0.2370326E+00 ( 6.450eV)
0.2370274E+00 ( 6.450eV)
0.2370160E+00 ( 6.450eV)
0.2370109E+00 ( 6.449eV)
0.2370005E+00 ( 6.449eV)
0.4341391E-02 ( 0.118eV)
0.4334225E-02 ( 0.118eV)
0.4328222E-02 ( 0.118eV)
0.4312821E-02 ( 0.117eV)
0.4306660E-02 ( 0.117eV)
0.4296359E-02 ( 0.117eV)
-0.3005565E+00 ( -8.179eV)
Total PSPW energy : -0.4507688287E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0001, 0.0000, 0.0000 )
spin down ( -0.0001, 0.0000, 0.0000 )
total ( -0.0001, 0.0000, 0.0000 )
ionic ( -0.8632, 0.0000, 0.0000 )
crystal ( 0.0000, 0.0000, 0.0000 )
== Crystal Dipole ==
mu = ( 0.0020, 0.0009, -0.0006 ) au
|mu| = 0.0023 au, 0.0058 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -27.6207, 0.0008, -0.0006 ) au
|mu| = 27.6207 au, 70.2008 Debye
Translation force removed: ( 0.00000 0.00000 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.00013 -0.00007 0.00004 )
2 C ( -0.00013 -0.00008 0.00004 )
3 C ( -0.00013 -0.00007 0.00004 )
4 C ( -0.00013 -0.00008 0.00004 )
5 C ( 0.00013 0.00008 -0.00004 )
6 C ( 0.00013 0.00007 -0.00004 )
7 C ( 0.00013 0.00008 -0.00004 )
8 C ( 0.00013 0.00007 -0.00004 )
C.O.M. ( 0.00000 0.00000 0.00000 )
===============================================
|F| = 0.439482E-03
|F|/nion = 0.549353E-04
max|Fatom|= 0.159400E-03 ( 0.008eV/Angstrom)
pseudopotential is not correctly formatted:
C.vpp2
Outputing formatted_stress_filename: ./perm/C.vpp2
======================
= Stress calculation =
======================
============= total gradient ==============
S = ( -0.00001 0.00001 -0.00002 )
( 0.00001 -0.00002 -0.00002 )
( -0.00002 -0.00002 -0.00002 )
===================================================
|S| = 0.44463E-04
pressure = -.148E-04 au
= -.437E-02 Mbar
= -.437E+00 GPa
= -.431E+04 atm
dE/da = -0.00001
dE/db = -0.00002
dE/dc = -0.00002
dE/dalpha = 0.00000
dE/dbeta = 0.00010
dE/dgamma = 0.00006
output psi filename:./perm/diamond-pspw.movecs
== Timing ==
cputime in seconds
prologue : 0.267442E+01
main loop : 0.755446E+01
epilogue : 0.373209E-01
total : 0.102662E+02
cputime/step: 0.269802E+00 ( 28 evalulations, 12 linesearches)
Time spent doing total step
FFTs : 0.214877E+00 0.767417E-02
dot products : 0.919222E-01 0.328294E-02
geodesic : 0.930145E-01 0.332195E-02
ffm_dgemm : 0.121353E-01 0.433403E-03
fmf_dgemm : 0.762238E-01 0.272228E-02
m_diagonalize : 0.110244E-02 0.393728E-04
- m_tredq : 0.000000E+00 0.000000E+00
- m_getdiags : 0.000000E+00 0.000000E+00
- m_tqliq : 0.000000E+00 0.000000E+00
- m_eigsrt : 0.000000E+00 0.000000E+00
exchange correlation : 0.254296E+00 0.908200E-02
local pseudopotentials : 0.242472E-02 0.865970E-04
non-local pseudopotentials : 0.145789E+00 0.520676E-02
hartree potentials : 0.222158E-02 0.793423E-04
ion-ion interaction : 0.145394E+00 0.519265E-02
structure factors : 0.379917E-02 0.135685E-03
phase factors : 0.128736E-04 0.459772E-06
masking and packing : 0.819801E-01 0.292786E-02
queue fft : 0.561745E+00 0.200623E-01
queue fft (serial) : 0.320829E+00 0.114582E-01
queue fft (message passing): 0.230267E+00 0.822383E-02
HFX potential : 0.000000E+00 0.000000E+00
qmmm LJ : 0.000000E+00 0.000000E+00
qmmm residual Q : 0.000000E+00 0.000000E+00
>>> JOB COMPLETED AT Wed Aug 25 18:28:30 2010 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -45.07688287 -1.0D-04 0.00092 0.00053 0.00495 0.01644 143.8
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassman/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Aug 25 18:28:30 2010 <<<
================ input data ========================
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename: ./perm/C.vpp
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
input psi filename:./perm/diamond-pspw.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping : hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C core charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
C : 8
number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 6.906 0.000 0.000 >
a2=< 0.000 6.906 0.000 >
a3=< 0.000 0.000 6.906 >
reciprocal: b1=< 0.910 0.000 0.000 >
b2=< 0.000 0.910 0.000 >
b3=< 0.000 0.000 0.910 >
lattice: a= 6.906 b= 6.906 c= 6.906
alpha= 89.999 beta= 90.000 gamma= 90.000
omega= 329.3
density cutoff= 70.000 fft= 28x 28x 28( 4586 waves 2293 per task)
wavefnc cutoff= 35.000 fft= 28x 28x 28( 1620 waves 810 per task)
ewald summation: cut radius= 3.00 and 8
madelung= 1.76011888
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Aug 25 18:28:34 2010 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4507688293E+02 -0.56514E-08 0.35340E-06
20 -0.4507688293E+02 -0.33418E-08 0.12084E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Aug 25 18:28:38 2010 <<<
== Summary Of Results ==
number of electrons: spin up= 16.00000 down= 16.00000 (real space)
total energy : -0.4507688293E+02 ( -0.56346E+01/ion)
total orbital energy: 0.5015436008E+01 ( 0.31346E+00/electron)
hartree energy : 0.4465034026E+01 ( 0.27906E+00/electron)
exc-corr energy : -0.1419812360E+02 ( -0.88738E+00/electron)
ion-ion energy : -0.4992329950E+02 ( -0.62404E+01/ion)
kinetic (planewave) : 0.3371842553E+02 ( 0.21074E+01/electron)
V_local (planewave) : -0.1818943941E+02 ( -0.11368E+01/electron)
V_nl (planewave) : -0.9494799786E+00 ( -0.59342E-01/electron)
V_Coul (planewave) : 0.8930068053E+01 ( 0.55813E+00/electron)
V_xc. (planewave) : -0.1849413819E+02 ( -0.11559E+01/electron)
Virial Coefficient : -0.8512553321E+00
orbital energies:
0.4535013E+00 ( 12.340eV)
0.4534375E+00 ( 12.339eV)
0.4533089E+00 ( 12.335eV)
0.2370430E+00 ( 6.450eV)
0.2370336E+00 ( 6.450eV)
0.2370275E+00 ( 6.450eV)
0.2370118E+00 ( 6.449eV)
0.2370057E+00 ( 6.449eV)
0.2369976E+00 ( 6.449eV)
0.4345442E-02 ( 0.118eV)
0.4333451E-02 ( 0.118eV)
0.4326529E-02 ( 0.118eV)
0.4309561E-02 ( 0.117eV)
0.4302575E-02 ( 0.117eV)
0.4289268E-02 ( 0.117eV)
-0.3005556E+00 ( -8.179eV)
Total PSPW energy : -0.4507688293E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0001, 0.0000, 0.0000 )
spin down ( 0.0001, 0.0000, 0.0000 )
total ( 0.0001, 0.0000, 0.0000 )
ionic ( 0.8632, 0.0000, 0.0000 )
crystal ( 0.0000, 0.0000, 0.0000 )
== Crystal Dipole ==
mu = ( -0.0023, -0.0013, 0.0007 ) au
|mu| = 0.0027 au, 0.0069 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( 27.6205, -0.0013, 0.0008 ) au
|mu| = 27.6205 au, 70.2003 Debye
output psi filename:./perm/diamond-pspw.movecs
== Timing ==
cputime in seconds
prologue : 0.302386E+01
main loop : 0.514274E+01
epilogue : 0.572572E-01
total : 0.822385E+01
cputime/step: 0.197798E+00 ( 26 evalulations, 11 linesearches)
Time spent doing total step
FFTs : 0.209057E+00 0.804064E-02
dot products : 0.590114E-01 0.226967E-02
geodesic : 0.866208E-01 0.333157E-02
ffm_dgemm : 0.117567E-01 0.452180E-03
fmf_dgemm : 0.702643E-01 0.270247E-02
m_diagonalize : 0.108169E-02 0.416036E-04
- m_tredq : 0.000000E+00 0.000000E+00
- m_getdiags : 0.000000E+00 0.000000E+00
- m_tqliq : 0.000000E+00 0.000000E+00
- m_eigsrt : 0.000000E+00 0.000000E+00
exchange correlation : 0.242188E+00 0.931492E-02
local pseudopotentials : 0.236034E-03 0.907825E-05
non-local pseudopotentials : 0.104109E+00 0.400418E-02
hartree potentials : 0.211573E-02 0.813741E-04
ion-ion interaction : 0.342920E-01 0.131892E-02
structure factors : 0.243521E-02 0.936618E-04
phase factors : 0.147820E-04 0.568537E-06
masking and packing : 0.767963E-01 0.295370E-02
queue fft : 0.529205E+00 0.203540E-01
queue fft (serial) : 0.298577E+00 0.114837E-01
queue fft (message passing): 0.219380E+00 0.843770E-02
HFX potential : 0.000000E+00 0.000000E+00
qmmm LJ : 0.000000E+00 0.000000E+00
qmmm residual Q : 0.000000E+00 0.000000E+00
>>> JOB COMPLETED AT Wed Aug 25 18:28:38 2010 <<<
Line search:
step= 1.00 grad=-4.1D-07 hess= 3.5D-07 energy= -45.076883 mode=accept
new step= 1.00 predicted energy= -45.076883
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 1.82715401 1.82725119 1.82707698
2 C 6.0000 -0.00006706 -0.00010029 1.82731918
3 C 6.0000 -0.00008616 1.82700516 0.00005948
4 C 6.0000 1.82703263 0.00001896 0.00000160
5 C 6.0000 2.74081072 2.74076574 2.74086291
6 C 6.0000 0.91374355 0.91375092 2.74061488
7 C 6.0000 0.91358439 2.74084274 0.91350906
8 C 6.0000 2.74085662 0.91352084 0.91363380
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 3.654 0.000 0.000 >
a2=< 0.000 3.654 0.000 >
a3=< 0.000 0.000 3.654 >
a= 3.654 b= 3.654 c= 3.654
alpha= 89.999 beta= 90.000 gamma= 90.000
omega= 48.8
reciprocal lattice vectors in a.u.
b1=< 0.910 0.000 0.000 >
b2=< 0.000 0.910 0.000 >
b3=< 0.000 0.000 0.910 >
Atomic Mass
-----------
C 12.000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassman/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Aug 25 18:28:38 2010 <<<
================ input data ========================
input psi filename:./perm/diamond-pspw.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping : hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C core charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
C : 8
number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 6.906 0.000 0.000 >
a2=< 0.000 6.906 0.000 >
a3=< 0.000 0.000 6.906 >
reciprocal: b1=< 0.910 0.000 0.000 >
b2=< 0.000 0.910 0.000 >
b3=< 0.000 0.000 0.910 >
lattice: a= 6.906 b= 6.906 c= 6.906
alpha= 89.999 beta= 90.000 gamma= 90.000
omega= 329.3
density cutoff= 70.000 fft= 28x 28x 28( 4586 waves 2293 per task)
wavefnc cutoff= 35.000 fft= 28x 28x 28( 1620 waves 810 per task)
ewald summation: cut radius= 3.00 and 8
madelung= 1.76011888
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Aug 25 18:28:42 2010 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4507688293E+02 -0.14826E-08 0.25983E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Aug 25 18:28:44 2010 <<<
== Summary Of Results ==
number of electrons: spin up= 16.00000 down= 16.00000 (real space)
total energy : -0.4507688293E+02 ( -0.56346E+01/ion)
total orbital energy: 0.5015434206E+01 ( 0.31346E+00/electron)
hartree energy : 0.4465032032E+01 ( 0.27906E+00/electron)
exc-corr energy : -0.1419812274E+02 ( -0.88738E+00/electron)
ion-ion energy : -0.4992329950E+02 ( -0.62404E+01/ion)
kinetic (planewave) : 0.3371842186E+02 ( 0.21074E+01/electron)
V_local (planewave) : -0.1818943376E+02 ( -0.11368E+01/electron)
V_nl (planewave) : -0.9494808288E+00 ( -0.59343E-01/electron)
V_Coul (planewave) : 0.8930064065E+01 ( 0.55813E+00/electron)
V_xc. (planewave) : -0.1849413713E+02 ( -0.11559E+01/electron)
Virial Coefficient : -0.8512553694E+00
orbital energies:
0.4535012E+00 ( 12.340eV)
0.4534374E+00 ( 12.339eV)
0.4533088E+00 ( 12.335eV)
0.2370430E+00 ( 6.450eV)
0.2370336E+00 ( 6.450eV)
0.2370274E+00 ( 6.450eV)
0.2370117E+00 ( 6.449eV)
0.2370056E+00 ( 6.449eV)
0.2369975E+00 ( 6.449eV)
0.4345393E-02 ( 0.118eV)
0.4333400E-02 ( 0.118eV)
0.4326476E-02 ( 0.118eV)
0.4309505E-02 ( 0.117eV)
0.4302517E-02 ( 0.117eV)
0.4289207E-02 ( 0.117eV)
-0.3005557E+00 ( -8.179eV)
Total PSPW energy : -0.4507688293E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0001, 0.0000, 0.0000 )
spin down ( 0.0001, 0.0000, 0.0000 )
total ( 0.0001, 0.0000, 0.0000 )
ionic ( 0.8632, 0.0000, 0.0000 )
crystal ( 0.0000, 0.0000, 0.0000 )
== Crystal Dipole ==
mu = ( -0.0023, -0.0013, 0.0007 ) au
|mu| = 0.0027 au, 0.0069 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( 27.6205, -0.0013, 0.0008 ) au
|mu| = 27.6205 au, 70.2003 Debye
Translation force removed: ( 0.00000 0.00000 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.00015 0.00008 -0.00004 )
2 C ( 0.00016 0.00009 -0.00005 )
3 C ( 0.00016 0.00009 -0.00005 )
4 C ( 0.00016 0.00009 -0.00005 )
5 C ( -0.00016 -0.00009 0.00004 )
6 C ( -0.00016 -0.00009 0.00005 )
7 C ( -0.00015 -0.00009 0.00005 )
8 C ( -0.00016 -0.00009 0.00005 )
C.O.M. ( 0.00000 0.00000 0.00000 )
===============================================
|F| = 0.526491E-03
|F|/nion = 0.658114E-04
max|Fatom|= 0.191295E-03 ( 0.010eV/Angstrom)
pseudopotential is not correctly formatted:
C.vpp2
Outputing formatted_stress_filename: ./perm/C.vpp2
======================
= Stress calculation =
======================
============= total gradient ==============
S = ( -0.00001 -0.00001 0.00001 )
( -0.00001 -0.00001 0.00002 )
( 0.00001 0.00002 -0.00001 )
===================================================
|S| = 0.42328E-04
pressure = -.100E-04 au
= -.294E-02 Mbar
= -.294E+00 GPa
= -.290E+04 atm
dE/da = -0.00001
dE/db = -0.00001
dE/dc = -0.00001
dE/dalpha = 0.00000
dE/dbeta = -0.00008
dE/dgamma = -0.00012
output psi filename:./perm/diamond-pspw.movecs
== Timing ==
cputime in seconds
prologue : 0.253471E+01
main loop : 0.370707E+01
epilogue : 0.567491E-01
total : 0.629853E+01
cputime/step: 0.926766E+00 ( 4 evalulations, 1 linesearches)
Time spent doing total step
FFTs : 0.393612E-01 0.984030E-02
dot products : 0.467904E-01 0.116976E-01
geodesic : 0.608516E-02 0.152129E-02
ffm_dgemm : 0.119901E-02 0.299752E-03
fmf_dgemm : 0.544047E-02 0.136012E-02
m_diagonalize : 0.180958E-03 0.452394E-04
- m_tredq : 0.000000E+00 0.000000E+00
- m_getdiags : 0.000000E+00 0.000000E+00
- m_tqliq : 0.000000E+00 0.000000E+00
- m_eigsrt : 0.000000E+00 0.000000E+00
exchange correlation : 0.475953E-01 0.118988E-01
local pseudopotentials : 0.260615E-02 0.651538E-03
non-local pseudopotentials : 0.666509E-01 0.166627E-01
hartree potentials : 0.491857E-03 0.122964E-03
ion-ion interaction : 0.133475E+00 0.333688E-01
structure factors : 0.219868E-02 0.549669E-03
phase factors : 0.181188E-04 0.452970E-05
masking and packing : 0.170628E-01 0.426571E-02
queue fft : 0.847130E-01 0.211782E-01
queue fft (serial) : 0.482139E-01 0.120535E-01
queue fft (message passing): 0.346729E-01 0.866821E-02
HFX potential : 0.000000E+00 0.000000E+00
qmmm LJ : 0.000000E+00 0.000000E+00
qmmm residual Q : 0.000000E+00 0.000000E+00
>>> JOB COMPLETED AT Wed Aug 25 18:28:44 2010 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -45.07688293 -6.5D-08 0.00110 0.00063 0.00003 0.00004 158.3
ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassman/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Aug 25 18:28:44 2010 <<<
================ input data ========================
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename: ./perm/C.vpp
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
input psi filename:./perm/diamond-pspw.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping : hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C core charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
C : 8
number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 6.906 0.000 0.000 >
a2=< 0.000 6.906 0.000 >
a3=< 0.000 0.000 6.906 >
reciprocal: b1=< 0.910 0.000 0.000 >
b2=< 0.000 0.910 0.000 >
b3=< 0.000 0.000 0.910 >
lattice: a= 6.906 b= 6.906 c= 6.906
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 329.3
density cutoff= 70.000 fft= 28x 28x 28( 4586 waves 2293 per task)
wavefnc cutoff= 35.000 fft= 28x 28x 28( 1620 waves 810 per task)
ewald summation: cut radius= 3.00 and 8
madelung= 1.76011888
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Aug 25 18:28:49 2010 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4507688303E+02 -0.55411E-07 0.96983E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Aug 25 18:28:52 2010 <<<
== Summary Of Results ==
number of electrons: spin up= 16.00000 down= 16.00000 (real space)
total energy : -0.4507688303E+02 ( -0.56346E+01/ion)
total orbital energy: 0.5015232298E+01 ( 0.31345E+00/electron)
hartree energy : 0.4465033638E+01 ( 0.27906E+00/electron)
exc-corr energy : -0.1419807086E+02 ( -0.88738E+00/electron)
ion-ion energy : -0.4992308004E+02 ( -0.62404E+01/ion)
kinetic (planewave) : 0.3371823454E+02 ( 0.21074E+01/electron)
V_local (planewave) : -0.1818951882E+02 ( -0.11368E+01/electron)
V_nl (planewave) : -0.9494814814E+00 ( -0.59343E-01/electron)
V_Coul (planewave) : 0.8930067277E+01 ( 0.55813E+00/electron)
V_xc. (planewave) : -0.1849406922E+02 ( -0.11559E+01/electron)
Virial Coefficient : -0.8512605311E+00
orbital energies:
0.4534115E+00 ( 12.338eV)
0.4534057E+00 ( 12.338eV)
0.4534031E+00 ( 12.338eV)
0.2370174E+00 ( 6.450eV)
0.2370145E+00 ( 6.450eV)
0.2370139E+00 ( 6.450eV)
0.2370131E+00 ( 6.450eV)
0.2370125E+00 ( 6.449eV)
0.2370106E+00 ( 6.449eV)
0.4314008E-02 ( 0.117eV)
0.4313870E-02 ( 0.117eV)
0.4313125E-02 ( 0.117eV)
0.4311275E-02 ( 0.117eV)
0.4310516E-02 ( 0.117eV)
0.4309401E-02 ( 0.117eV)
-0.3005583E+00 ( -8.179eV)
Total PSPW energy : -0.4507688303E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
crystal ( 0.0000, 0.0000, 0.0000 )
== Crystal Dipole ==
mu = ( -0.0001, 0.0000, 0.0001 ) au
|mu| = 0.0002 au, 0.0004 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0001, -0.0001, 0.0001 ) au
|mu| = 0.0002 au, 0.0004 Debye
output psi filename:./perm/diamond-pspw.movecs
== Timing ==
cputime in seconds
prologue : 0.358489E+01
main loop : 0.395317E+01
epilogue : 0.553091E-01
total : 0.759337E+01
cputime/step: 0.359379E+00 ( 11 evalulations, 4 linesearches)
Time spent doing total step
FFTs : 0.885131E-01 0.804664E-02
dot products : 0.267633E-01 0.243303E-02
geodesic : 0.325472E-01 0.295884E-02
ffm_dgemm : 0.440122E-02 0.400111E-03
fmf_dgemm : 0.266778E-01 0.242526E-02
m_diagonalize : 0.450845E-03 0.409859E-04
- m_tredq : 0.000000E+00 0.000000E+00
- m_getdiags : 0.000000E+00 0.000000E+00
- m_tqliq : 0.000000E+00 0.000000E+00
- m_eigsrt : 0.000000E+00 0.000000E+00
exchange correlation : 0.102216E+00 0.929239E-02
local pseudopotentials : 0.242949E-03 0.220862E-04
non-local pseudopotentials : 0.464535E-01 0.422304E-02
hartree potentials : 0.110531E-02 0.100483E-03
ion-ion interaction : 0.171092E-01 0.155538E-02
structure factors : 0.119877E-02 0.108979E-03
phase factors : 0.169267E-04 0.153879E-05
masking and packing : 0.343546E-01 0.312315E-02
queue fft : 0.236647E+00 0.215134E-01
queue fft (serial) : 0.138636E+00 0.126033E-01
queue fft (message passing): 0.930872E-01 0.846247E-02
HFX potential : 0.000000E+00 0.000000E+00
qmmm LJ : 0.000000E+00 0.000000E+00
qmmm residual Q : 0.000000E+00 0.000000E+00
>>> JOB COMPLETED AT Wed Aug 25 18:28:52 2010 <<<
Line search:
step= 1.00 grad=-2.7D-07 hess= 1.7D-07 energy= -45.076883 mode=accept
new step= 1.00 predicted energy= -45.076883
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 1.82723789 1.82729813 1.82705440
2 C 6.0000 0.00000857 -0.00006053 1.82730027
3 C 6.0000 -0.00000584 1.82706061 0.00002852
4 C 6.0000 1.82712018 0.00006354 -0.00002544
5 C 6.0000 2.74074195 2.74072805 2.74088522
6 C 6.0000 0.91366407 0.91370055 2.74064976
7 C 6.0000 0.91351181 2.74080771 0.91352917
8 C 6.0000 2.74078843 0.91348115 0.91365446
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 3.654 0.000 0.000 >
a2=< 0.000 3.654 0.000 >
a3=< 0.000 0.000 3.654 >
a= 3.654 b= 3.654 c= 3.654
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 48.8
reciprocal lattice vectors in a.u.
b1=< 0.910 0.000 0.000 >
b2=< 0.000 0.910 0.000 >
b3=< 0.000 0.000 0.910 >
Atomic Mass
-----------
C 12.000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassman/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Aug 25 18:28:52 2010 <<<
================ input data ========================
input psi filename:./perm/diamond-pspw.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping : hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C core charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
C : 8
number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 6.906 0.000 0.000 >
a2=< 0.000 6.906 0.000 >
a3=< 0.000 0.000 6.906 >
reciprocal: b1=< 0.910 0.000 0.000 >
b2=< 0.000 0.910 0.000 >
b3=< 0.000 0.000 0.910 >
lattice: a= 6.906 b= 6.906 c= 6.906
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 329.3
density cutoff= 70.000 fft= 28x 28x 28( 4586 waves 2293 per task)
wavefnc cutoff= 35.000 fft= 28x 28x 28( 1620 waves 810 per task)
ewald summation: cut radius= 3.00 and 8
madelung= 1.76011888
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Aug 25 18:28:56 2010 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4507688304E+02 -0.14813E-07 0.11532E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Aug 25 18:29:00 2010 <<<
== Summary Of Results ==
number of electrons: spin up= 16.00000 down= 16.00000 (real space)
total energy : -0.4507688304E+02 ( -0.56346E+01/ion)
total orbital energy: 0.5015232296E+01 ( 0.31345E+00/electron)
hartree energy : 0.4465033635E+01 ( 0.27906E+00/electron)
exc-corr energy : -0.1419807073E+02 ( -0.88738E+00/electron)
ion-ion energy : -0.4992308004E+02 ( -0.62404E+01/ion)
kinetic (planewave) : 0.3371823688E+02 ( 0.21074E+01/electron)
V_local (planewave) : -0.1818951914E+02 ( -0.11368E+01/electron)
V_nl (planewave) : -0.9494836414E+00 ( -0.59343E-01/electron)
V_Coul (planewave) : 0.8930067271E+01 ( 0.55813E+00/electron)
V_xc. (planewave) : -0.1849406907E+02 ( -0.11559E+01/electron)
Virial Coefficient : -0.8512605414E+00
orbital energies:
0.4534112E+00 ( 12.338eV)
0.4534058E+00 ( 12.338eV)
0.4534033E+00 ( 12.338eV)
0.2370172E+00 ( 6.450eV)
0.2370144E+00 ( 6.450eV)
0.2370139E+00 ( 6.450eV)
0.2370131E+00 ( 6.450eV)
0.2370126E+00 ( 6.449eV)
0.2370108E+00 ( 6.449eV)
0.4313803E-02 ( 0.117eV)
0.4313734E-02 ( 0.117eV)
0.4313038E-02 ( 0.117eV)
0.4311347E-02 ( 0.117eV)
0.4310644E-02 ( 0.117eV)
0.4309627E-02 ( 0.117eV)
-0.3005583E+00 ( -8.179eV)
Total PSPW energy : -0.4507688304E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
crystal ( 0.0000, 0.0000, 0.0000 )
== Crystal Dipole ==
mu = ( -0.0001, 0.0000, 0.0001 ) au
|mu| = 0.0001 au, 0.0004 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0001, 0.0000, 0.0001 ) au
|mu| = 0.0002 au, 0.0004 Debye
Translation force removed: ( 0.00000 0.00000 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.00005 -0.00003 0.00002 )
2 C ( -0.00005 -0.00003 0.00001 )
3 C ( -0.00005 -0.00003 0.00002 )
4 C ( -0.00005 -0.00003 0.00002 )
5 C ( 0.00005 0.00003 -0.00002 )
6 C ( 0.00005 0.00003 -0.00001 )
7 C ( 0.00005 0.00003 -0.00001 )
8 C ( 0.00005 0.00003 -0.00002 )
C.O.M. ( 0.00000 0.00000 0.00000 )
===============================================
|F| = 0.172631E-03
|F|/nion = 0.215789E-04
max|Fatom|= 0.651928E-04 ( 0.003eV/Angstrom)
pseudopotential is not correctly formatted:
C.vpp2
Outputing formatted_stress_filename: ./perm/C.vpp2
======================
= Stress calculation =
======================
============= total gradient ==============
S = ( 0.00000 0.00000 -0.00001 )
( 0.00000 0.00000 -0.00001 )
( -0.00001 -0.00001 0.00000 )
===================================================
|S| = 0.22161E-04
pressure = 0.362E-05 au
= 0.106E-02 Mbar
= 0.106E+00 GPa
= 0.105E+04 atm
dE/da = 0.00000
dE/db = 0.00000
dE/dc = 0.00000
dE/dalpha = 0.00000
dE/dbeta = 0.00005
dE/dgamma = 0.00005
output psi filename:./perm/diamond-pspw.movecs
== Timing ==
cputime in seconds
prologue : 0.349324E+01
main loop : 0.496424E+01
epilogue : 0.561190E-01
total : 0.851361E+01
cputime/step: 0.124106E+01 ( 4 evalulations, 1 linesearches)
Time spent doing total step
FFTs : 0.395326E-01 0.988316E-02
dot products : 0.505622E-01 0.126405E-01
geodesic : 0.615907E-02 0.153977E-02
ffm_dgemm : 0.120688E-02 0.301719E-03
fmf_dgemm : 0.553703E-02 0.138426E-02
m_diagonalize : 0.176190E-03 0.440476E-04
- m_tredq : 0.000000E+00 0.000000E+00
- m_getdiags : 0.000000E+00 0.000000E+00
- m_tqliq : 0.000000E+00 0.000000E+00
- m_eigsrt : 0.000000E+00 0.000000E+00
exchange correlation : 0.474749E-01 0.118687E-01
local pseudopotentials : 0.291061E-02 0.727654E-03
non-local pseudopotentials : 0.690379E-01 0.172595E-01
hartree potentials : 0.437974E-03 0.109493E-03
ion-ion interaction : 0.133482E+00 0.333704E-01
structure factors : 0.241826E-02 0.604566E-03
phase factors : 0.166893E-04 0.417233E-05
masking and packing : 0.167150E-01 0.417875E-02
queue fft : 0.787077E-01 0.196769E-01
queue fft (serial) : 0.412573E-01 0.103143E-01
queue fft (message passing): 0.356590E-01 0.891474E-02
HFX potential : 0.000000E+00 0.000000E+00
qmmm LJ : 0.000000E+00 0.000000E+00
qmmm residual Q : 0.000000E+00 0.000000E+00
>>> JOB COMPLETED AT Wed Aug 25 18:29:00 2010 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -45.07688304 -1.1D-07 0.00037 0.00021 0.00002 0.00003 174.5
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -45.07688304 -1.1D-07 0.00037 0.00021 0.00002 0.00003 174.5
ok ok ok ok
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 1.82723789 1.82729813 1.82705440
2 C 6.0000 0.00000857 -0.00006053 1.82730027
3 C 6.0000 -0.00000584 1.82706061 0.00002852
4 C 6.0000 1.82712018 0.00006354 -0.00002544
5 C 6.0000 2.74074195 2.74072805 2.74088522
6 C 6.0000 0.91366407 0.91370055 2.74064976
7 C 6.0000 0.91351181 2.74080771 0.91352917
8 C 6.0000 2.74078843 0.91348115 0.91365446
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 3.654 0.000 0.000 >
a2=< 0.000 3.654 0.000 >
a3=< 0.000 0.000 3.654 >
a= 3.654 b= 3.654 c= 3.654
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 48.8
reciprocal lattice vectors in a.u.
b1=< 0.910 0.000 0.000 >
b2=< 0.000 0.910 0.000 >
b3=< 0.000 0.000 0.910 >
Atomic Mass
-----------
C 12.000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
5 C | 1 C | 2.99027 | 1.58238
6 C | 1 C | 2.99027 | 1.58238
6 C | 2 C | 2.99027 | 1.58238
7 C | 1 C | 2.99026 | 1.58238
7 C | 3 C | 2.99027 | 1.58238
8 C | 1 C | 2.99027 | 1.58238
8 C | 4 C | 2.99027 | 1.58238
------------------------------------------------------------------------------
number of included internuclear distances: 7
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
5 C | 1 C | 6 C | 109.46
5 C | 1 C | 7 C | 109.48
5 C | 1 C | 8 C | 109.48
6 C | 1 C | 7 C | 109.47
6 C | 1 C | 8 C | 109.46
7 C | 1 C | 8 C | 109.48
1 C | 6 C | 2 C | 109.48
1 C | 7 C | 3 C | 109.47
1 C | 8 C | 4 C | 109.47
------------------------------------------------------------------------------
number of included internuclear angles: 9
==============================================================================
Task times cpu: 30.1s wall: 173.1s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 0 0 0 0 0 0 0 0
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 0 bytes
ACKNOWLEDGEMENT
---------------
Please use the following acknowledgement where appropriate
for results obtained with NWChem:
High Performance Computational Chemistry Group, "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 5.1.1" (2008), Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
CITATION
--------
Please use the following citation when publishing results
obtained with NWChem:
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
M. Valiev, H. J. J. Van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu,
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe,
A. Wong, and Z. Zhang,
"NWChem, A Computational Chemistry Package for Parallel Computers,
Version 5.1.1" (2008),
Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
Total times cpu: 30.1s wall: 175.4s
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 241 15
current total bytes 0 0
maximum total bytes 11251688 1308096
maximum total K-bytes 11252 1309
maximum total M-bytes 12 2