unit cell size doubles


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Your input geometry is in Angstroms (first geometry, Angstrom is default).

The supercell geometry (second geometry you are listing) is in atomic units (Bohr).

Bert


Quote:Jbaltrus Nov 5th 7:13 pm
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

  1. 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

  1. 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

  1. 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