[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



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