[xcrysden] Small bug in pwi2xsf.sh?

[Gabriele Sclauzero]

Tone Kokalj wrote:
>>Running
>>
>>xcrysden --pwi <file>
>>
>>accepts this option but the input file for pwi2xsf then generated has a 
>>mistake, I suppose:
>>
>>  &system
>>     ibrav = 6
>>     celldm(1) = 18
>>     celldm(3) = 4.17629475
>>     nat= 19
>>     CALCULATION= "SCF"
>>
>>ATOMIC_POSITIONS ANGSTROM
>>C  1.81396  0.0  0.0
>>.....
> 
> 
>>because the namelist is not ended before the
>>ATOMIC_POSITIONS card starts. 
> 
> 
> I cannot reproduce your error. Can you send me your PW.X input file.

yes sure, here it is:
-----

   &control
     calculation= "scf",
     restart_mode= "from_scratch",
     tprnfor= .TRUE.,
     pseudo_dir= "/u/cm/sclauzer/Pseudo_/",
     outdir= "/local_scratch/sclauzer/tmp/",
     prefix= "COatPtwire17Pt_1rel"
   /
   &system
     ibrav = 6,
     celldm(1) = 18,
     celldm(3) = 4.17629475,
     nat= 19,
     ntyp= 3,
     ecutwfc= 32,
     ecutrho= 300,
     noncolin= .TRUE.,
     lspinorb= .TRUE.,
     occupations= "smearing",
     smearing= "m-p",
     degauss= 0.01
   /
   &electrons
     conv_thr= 1.0e-8,
     mixing_beta= 0.4
   /
ATOMIC_SPECIES
Pt  195.078  Pt.rel-pz-n-rrkjus.UPF
C  12.0107  Crel.13.16.RRKJ3.UPF
O  15.9994  Orel.14.16.RRKJ3.UPF
ATOMIC_POSITIONS ANGSTROM
C  1.816  0.0  18.72
O  2.95955194  0.0  18.72
Pt  0.0  0.0  0
Pt  0.0  0.0  2.34
Pt  0.0  0.0  4.68
Pt  0.0  0.0  7.02
Pt  0.0  0.0  9.36
Pt  0.0  0.0  11.70
Pt  0.0  0.0  14.04
Pt  0.0  0.0  16.38
Pt  0.0  0.0  18.72
Pt  0.0  0.0  21.06
Pt  0.0  0.0  23.40
Pt  0.0  0.0  25.74
Pt  0.0  0.0  28.08
Pt  0.0  0.0  30.42
Pt  0.0  0.0  32.76
Pt  0.0  0.0  35.10
Pt  0.0  0.0  37.44
K_POINTS AUTOMATIC
1 1 13 0 0 1


----

The bash output I get is:

TEXT-WIDGET: .a1.f1.t
Executing: sh /scratch/Sclauzero/XCrySDen-1.4.1s/scripts/pwi2xsf.sh 
/scratch/Sclauzero/Calc_montoz/COatPtwire-top_mon/Scf/FR-LDA/COatPtwire_1.scf.d
TEXT-WIDGET: .a0.f1.t
Number of Atoms:  0
Number of Frames: 0
Estimated number of bonds = 0
sInfo(dim) = 0; periodic(dim) = 0

while the error message box says

forrtl: severe (18): too many values for NAMELIST variable, unit 5, file 
stdin,
...


Gabriele

> 
> 
> Regards, Tone
> 
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