It starts OK but then before the first optimization cycle it doubles the cell size:
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 37.177 0.000 0.000 >
a2=< 0.000 5.661 0.000 >
a3=< -0.388 0.000 6.901 >
a= 37.177 b= 5.661 c= 6.911
alpha= 90.000 beta= 93.218 gamma= 90.000
omega= 1452.4
...................................................
supercell:
cell_name: cell_default
lattice: a1=< 70.254 0.000 0.000 >
a2=< 0.000 10.699 0.000 >
a3=< -0.733 0.000 13.040 >
reciprocal: b1=< 0.089 0.000 0.005 >
b2=< 0.000 0.587 0.000 >
b3=< 0.000 0.000 0.482 >
lattice: a= 70.254 b= 10.699 c= 13.061
alpha= 90.000 beta= 93.218 gamma= 90.000
omega= 9801.0
INPUT:
title "Rebecca Laird mcg12_10"
echo
memory 18000 mb
permanent_dir /Users/jbaltrus/test
scratch_dir /Users/jbaltrus/test
geometry nocenter noautosym noautoz print
system crystal
lat_a 37.17661604
lat_b 5.66141072
lat_c 6.91140872
alpha 90.0
beta 93.218323
gamma 90.0
end
symmetry Cc
C -0.18153160025320 -0.33544222074070 -0.00645671623715
H -0.18583016701990 0.48620624153540 -0.06189073567661
N 0.01936604769272 -0.15183293421660 0.40129638364280
C 0.08188551351784 -0.03485807792609 0.45332468167810
H 0.07581450820414 0.13258735177100 0.38450714268880
C -0.11814018029630 -0.46035587229150 0.06186017703884
H -0.12476637945900 0.37304438501740 -0.00838182810740
C -0.10022285697580 -0.03174199664097 0.23732091888610
H -0.09331341826391 0.13384001163310 0.30772954622930
C -0.07326931299236 -0.20256095199830 0.21762776546170
C -0.08277385004667 -0.41909452961590 0.13056691033180
H -0.06263662334354 0.44453271167230 0.11569675190600
C 0.09971222290433 -0.45557458129590 -0.37582032092950
H 0.10795730741030 0.37854674369730 -0.30853900818800
C -0.14516808826810 -0.28849100298980 0.07748953299165
C 0.06388088963566 -0.42095950270240 -0.44204596084950
H 0.04403910180111 0.44108712351600 -0.42746039842920
C -0.13543673948480 -0.07425491405064 0.16992831414260
H -0.15548937140990 0.06082383054522 0.19079670138250
N 0.12568580715250 -0.29343351403990 -0.38859943075170
C 0.05505041982563 -0.20418631556080 0.47181030984130
C -0.03636793769398 -0.14983976246770 0.28950294329010
C 0.11664821059710 -0.08771765560275 -0.47409966282120
H 0.13794936528710 0.04183362223471 -0.48287187501120
C 0.22839326182550 0.45559167525730 -0.09035001767890
H 0.23510972008900 -0.37919053930410 -0.01821305544132
C 0.24349877622420 0.07087697130534 -0.20282015798070
H -0.23786528083850 0.42769246138300 -0.22486057108020
C 0.20773544631760 0.04811658384953 -0.27150976505800
H 0.19860095915650 -0.11332701812730 -0.34309247557540
C -0.00835409733268 -0.29895099447680 0.34733888404970
H -0.00645700246054 -0.48881377086890 0.35312058830720
C -0.24530791757130 -0.21997516163550 -0.10762348016070
N 0.00901678891644 0.07719965534719 0.37877866747390
N -0.02428844412271 0.07798992152059 0.31204070134760
C -0.20878000676950 -0.17747681350290 -0.02441121279398
H -0.20434947346620 0.00075419537089 0.03074217086732
C 0.19327861522490 0.41682736071910 -0.16466309217430
H 0.17286773218100 -0.44808284137140 -0.15308872127380
N 0.18269905410520 0.21680420511350 -0.25478460533850
end
- optimize PBE96-0.4SIC pspw cutoff 36
nwpw
ewald_rcut 3.0
ewald_ncut 8
xc PBE96-0.4SIC
lmbfgs
cutoff 36.0
end
set nwpw:minimizer 2 # Grassman LMBFGS minimizer
set nwpw:cif_filename gamma.opt # create a CIF file containing optimization history
set nwpw:lcao_skip .true.
set nwpw:kbpp_ray .true.
set nwpw:kbpp_filter .true.
set includestress .true.
set includelattice .true.
task pspw optimize
- single point pspw hse f(cutoff)
nwpw
cutoff 36.0
xc hse
end
task pspw energy
nwpw
cutoff 46.0
end
task pspw energy
nwpw
cutoff 56.0
end
task pspw energy
nwpw
cutoff 66.0
end
task pspw energy
- single point band hse f(monkhort-pack net cutoff 36)
nwpw
monkhorst-pack 2 2 2
cutoff 36.0
end
task band energy
nwpw
monkhorst-pack 4 4 4
end
task band energy
nwpw
monkhorst-pack 6 6 6
end
task band energy
