Hello
I'm trying to to do band structure and density of state calculation of a tetragonal and cubic methyl ammonium lead iodide pervoskite, however for the tetragonal case, the output file gets terminated with repeating the error message. Any HELP provided is appreciated. THANKS
"cpsi_data_alloc: out of heap memory 0
------------------------------------------------------------------------
------------------------------------------------------------------------"
"15:15:cpsi_data_alloc: out of heap memory:: -1"
and finally getting terminated due to MPI abort being called.
I've tried many options to change the memory to the following but nothing worked:
1. memory 5000 mb
2. memory stack 3000 heap 1000 global 4000 mb
3. memory stack 2000 heap 100 global 1000 mb
However, the cubic structure case worked which in syntax (of the input file) was almost the same as both of them were inspired from the Diamond case tutorial for NWPW module of the NwChem.
[1]
I'm printing the output here of my input and output file respectively, since I can't find a way to attach them.
INPUT FILE:
echo
title "Lead Halide density of states calculation - Tetra"
memory 5000 mb
permanent_dir ./perm
scratch_dir ./scratch
start MAPbI3_tetra
geometry units angstroms center noautosym noautoz print
system crystal
lat_a 8.80000
lat_b 8.80000
lat_c 13.04750
alpha 90.0
beta 90.0
gamma 90.0
end
symmetry P1
C 0.028889 0.498316 0.250011
C 0.531322 0.044999 0.249675
C 0.044514 0.531832 0.748937
C 0.498468 0.029432 0.750303
N 0.926591 0.607350 0.195325
N 0.428627 0.934084 0.198269
N 0.934870 0.427511 0.697795
N 0.606721 0.925884 0.695663
H 0.651038 0.019289 0.227602
H 0.516462 0.034554 0.334552
H 0.501165 0.161493 0.223504
H 0.453377 0.820754 0.219854
H 0.440134 0.940659 0.117586
H 0.312688 0.954669 0.216077
H 0.936567 0.595452 0.114920
H 0.953006 0.721459 0.212869
H 0.810747 0.588889 0.214753
H 0.148541 0.521347 0.226310
H 0.997358 0.380706 0.228312
H 0.015176 0.513549 0.334521
H 0.953958 0.312643 0.718385
H 0.945278 0.434463 0.617067
H 0.820592 0.453878 0.716847
H 0.162112 0.499909 0.725454
H 0.030585 0.521128 0.833868
H 0.020385 0.650267 0.723900
H 0.721407 0.952766 0.711765
H 0.593071 0.933366 0.615307
H 0.588673 0.810832 0.716517
H 0.521116 0.148133 0.725000
H 0.515300 0.018068 0.834771
H 0.380163 0.997370 0.730204
Pb 0.509286 0.516734 0.988866
Pb 0.517719 0.510297 0.488850
Pb 0.030196 0.012069 0.489596
Pb 0.010775 0.029892 0.989478
I 0.703078 0.830381 0.994907
I 0.324408 0.209077 0.997609
I 0.207564 0.720815 0.998622
I 0.830325 0.343607 0.989663
I 0.343690 0.830181 0.490048
I 0.720806 0.208628 0.499656
I 0.831058 0.704858 0.494891
I 0.209145 0.325347 0.496711
I 0.523962 0.532514 0.239892
I 0.532714 0.523880 0.739874
I 0.005635 0.022809 0.741702
I 0.022736 0.005856 0.241710
end
nwpw
ewald_rcut 3.0
ewald_ncut 8
lmbfgs
xc pbe96
np_dimensions -1 -1 4
monkhorst-pack 8 8 10
end
task band energy
set dos:npoints 1000
nwpw
virtual 40
dos-grid 10 10 10
end
task band dos
OUTPUT FILE
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: </apps/chpc/chem/nwchem/6.6/src/nwpw/libraryps/>
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: </apps/chpc/chem/nwchem/6.6/src/nwpw/libraryps/>
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: </apps/chpc/chem/nwchem/6.6/src/nwpw/libraryps/>
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: </apps/chpc/chem/nwchem/6.6/src/nwpw/libraryps/>
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: </apps/chpc/chem/nwchem/6.6/src/nwpw/libraryps/>
**********************************************************
* *
* NWPW BAND Calculation *
* *
* [(bundled Grassmann/Stiefel manifold implementation)] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.10 01/31/03 *
* *
* A pseudopotential plane-wave band structure program *
* with Brillouin zone sampling for optimizing crystals, *
* slabs, and polymers. Developed by Eric J. Bylaska *
* , Edoardo Apra, and Patrick Nichols. *
* *
**********************************************************
>>> JOB STARTED AT Sat Nov 12 03:34:48 2016 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: </apps/chpc/chem/nwchem/6.6/src/nwpw/libraryps/>
Generating 1d pseudopotential for C
Generated formatted_filename: ./perm/C.cpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: </apps/chpc/chem/nwchem/6.6/src/nwpw/libraryps/>
Generating 1d pseudopotential for N
Generated formatted_filename: ./perm/N.cpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: </apps/chpc/chem/nwchem/6.6/src/nwpw/libraryps/>
Generating 1d pseudopotential for H
Generated formatted_filename: ./perm/H.cpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: </apps/chpc/chem/nwchem/6.6/src/nwpw/libraryps/>
Generating 1d pseudopotential for Pb
Generated formatted_filename: ./perm/Pb.cpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: </apps/chpc/chem/nwchem/6.6/src/nwpw/libraryps/>
Generating 1d pseudopotential for I
Generated formatted_filename: ./perm/I.cpp
random planewave guess, initial psi:MAPbI3_tetra.movecs
- spin, nalpha, nbeta: 1 100 0
------------------------------------------------------------------------
cpsi_data_alloc: out of heap memory 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
79: task band energy
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
0:0:cpsi_data_alloc: out of heap memory:: -1
(rank:0 hostname:cnode0009 pid:166397):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
cpsi_data_alloc: out of heap memory 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
cpsi_data_alloc: out of heap memory 0
AND SO ON...
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