[Pw_forum] QE v4.3.2 failed to read the input file of v4.3
Jörg Buchwald
joerg.buchwald at iom-leipzig.de
Tue Aug 16 15:16:18 CEST 2011
Hi,
i have the same problem (with the same error message) with v4.3.2, with
v4.3.1 it works fine.
here my input file:
--
&control
calculation='vc-relax'
prefix='silicon-vanderbilt',
pseudo_dir='/home/joerg/espresso-4.3.1/pseudo'
outdir = '/home/joerg/scratch',
tstress=.true.
disk_io='none'
/
&system
ibrav= 8, celldm(1) =10.33425, celldm(2)=1.0, celldm(3)=10.00,
nat= 80, ntyp= 1, ecutwfc = 55.0
/
&electrons
diagonalization='david'
mixing_mode='plain'
/
&ions
/
&cell
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-n-van.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
Si 0.50 0.50 0.00
Si 0.75 0.75 0.25
Si 0.50 0.00 0.50
Si 0.75 0.25 0.75
Si 0.00 0.50 0.50
Si 0.25 0.75 0.75
Si 0.00 0.00 1.00
Si 0.25 0.25 1.25
Si 0.50 0.50 1.00
Si 0.75 0.75 1.25
Si 0.50 0.00 1.50
Si 0.75 0.25 1.75
Si 0.00 0.50 1.50
Si 0.25 0.75 1.75
Si 0.00 0.00 2.00
Si 0.25 0.25 2.25
Si 0.50 0.50 2.00
Si 0.75 0.75 2.25
Si 0.50 0.00 2.50
Si 0.75 0.25 2.75
Si 0.00 0.50 2.50
Si 0.25 0.75 2.75
Si 0.00 0.00 3.00
Si 0.25 0.25 3.25
Si 0.50 0.50 3.00
Si 0.75 0.75 3.25
Si 0.50 0.00 3.50
Si 0.75 0.25 3.75
Si 0.00 0.50 3.50
Si 0.25 0.75 3.75
Si 0.00 0.00 4.0
Si 0.25 0.25 4.25
Si 0.50 0.50 4.00
Si 0.75 0.75 4.25
Si 0.50 0.00 4.50
Si 0.75 0.25 4.75
Si 0.00 0.50 4.50
Si 0.25 0.75 4.75
Si 0.00 0.00 5.0
Si 0.25 0.25 5.25
Si 0.50 0.50 5.00
Si 0.75 0.75 5.25
Si 0.50 0.00 5.50
Si 0.75 0.25 5.75
Si 0.00 0.50 5.50
Si 0.25 0.75 5.75
Si 0.00 0.00 6.0
Si 0.25 0.25 6.25
Si 0.50 0.50 6.00
Si 0.75 0.75 6.25
Si 0.50 0.00 6.50
Si 0.75 0.25 6.75
Si 0.00 0.50 6.50
Si 0.25 0.75 6.75
Si 0.00 0.00 7.0
Si 0.25 0.25 7.25
Si 0.50 0.50 7.00
Si 0.75 0.75 7.25
Si 0.50 0.00 7.50
Si 0.75 0.25 7.75
Si 0.00 0.50 7.50
Si 0.25 0.75 7.75
Si 0.00 0.00 8.0
Si 0.25 0.25 8.25
Si 0.50 0.50 8.00
Si 0.75 0.75 8.25
Si 0.50 0.00 8.50
Si 0.75 0.25 8.75
Si 0.00 0.50 8.50
Si 0.25 0.75 8.75
Si 0.00 0.00 9.0
Si 0.25 0.25 9.25
Si 0.50 0.50 9.00
Si 0.75 0.75 9.25
Si 0.50 0.00 9.50
Si 0.75 0.25 9.75
Si 0.00 0.50 9.50
Si 0.25 0.75 9.75
K_POINTS automatic
7 7 7 0 0 0
---
Best,
Jörg Buchwald
--
Jörg Buchwald
Leibniz-Institut fuer Oberflaechenmodifizierung e.V.
Permoserstrasse 15
04318 Leipzig
GERMANY
More information about the users
mailing list