[Wien] Error during scf calculation of PbI2

[Subhasis Panda]

Thank you, Prof. Marks and Prof. Gavin for pointing this out. It's now
working fine.

On Tue, Jan 14, 2020 at 11:42 AM Laurence Marks <laurence.marks at gmail.com>
wrote:

> You positions are wrong -- just look at them! You have PbI6 with
> overlapping atoms because you have 0.33330000 for instance, and need
> 0.33333333.
>
> _____
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Mon, Jan 13, 2020, 23:10 Subhasis Panda <onnyorup.iit at gmail.com> wrote:
>
>> Dear wien2k users,
>> I'm trying to calculate the formation energy for RbPbI3. For that, I'm
>> trying to estimate the energy of PbI2 and RbI. I've already calculated the
>> energy for  RbPbI3.
>>
>> During the run_lapw step, the following error is encountered. Looking
>> forward to your kind help.
>>
>> "hup: Command not found.
>>
>>  LAPW0 END
>> SELECT - Error
>> grep: lapw2*.error: No such file or directory
>>
>> >   stop error"
>>
>> I have searched the mailing list for a solution and also tried to run the same by changing RMT values. Still the error persists. I'm not performing any parallel calculations.
>>
>> Following is the struct file.
>>
>>
>> pbi2-3
>> H   LATTICE,NONEQUIV.ATOMS:  2 164_P-3m1
>> MODE OF CALC=RELA unit=ang
>>   8.613375  8.613375 13.201632 90.000000 90.000000120.000000
>> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>>           MULT= 1          ISPLIT= 4
>> Pb         NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 82.000
>> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>>                      0.0000000 1.0000000 0.0000000
>>                      0.0000000 0.0000000 1.0000000
>> ATOM  -2: X=0.33330000 Y=0.66670000 Z=0.26750000
>>           MULT= 6          ISPLIT= 8
>>       -2: X=0.66670000 Y=0.33330000 Z=0.73250000
>>       -2: X=0.33330000 Y=0.66660000 Z=0.26750000
>>       -2: X=0.66670000 Y=0.33340000 Z=0.73250000
>>       -2: X=0.33340000 Y=0.66670000 Z=0.26750000
>>       -2: X=0.66660000 Y=0.33330000 Z=0.73250000
>> I          NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 53.000
>> LOCAL ROT MATRIX:    0.0000000 0.5000000 0.8660254
>>                      0.0000000-0.8660254 0.5000000
>>                      1.0000000 0.0000000 0.0000000
>>   12      NUMBER OF SYMMETRY OPERATIONS
>> -1 0 0 0.00000000
>> -1 1 0 0.00000000
>>  0 0-1 0.00000000
>>        1
>> -1 1 0 0.00000000
>> -1 0 0 0.00000000
>>  0 0 1 0.00000000
>>        2
>> -1 0 0 0.00000000
>>  0-1 0 0.00000000
>>  0 0-1 0.00000000
>>        3
>> -1 1 0 0.00000000
>>  0 1 0 0.00000000
>>  0 0 1 0.00000000
>>        4
>>  0-1 0 0.00000000
>> -1 0 0 0.00000000
>>  0 0 1 0.00000000
>>        5
>>  0 1 0 0.00000000
>> -1 1 0 0.00000000
>>  0 0-1 0.00000000
>>        6
>>  0-1 0 0.00000000
>>  1-1 0 0.00000000
>>  0 0 1 0.00000000
>>        7
>>  0 1 0 0.00000000
>>  1 0 0 0.00000000
>>  0 0-1 0.00000000
>>        8
>>  1-1 0 0.00000000
>>  0-1 0 0.00000000
>>  0 0-1 0.00000000
>>        9
>>  1 0 0 0.00000000
>>  0 1 0 0.00000000
>>  0 0 1 0.00000000
>>       10
>>  1-1 0 0.00000000
>>  1 0 0 0.00000000
>>  0 0-1 0.00000000
>>       11
>>  1 0 0 0.00000000
>>  1-1 0 0.00000000
>>  0 0 1 0.00000000
>>       12
>>
>>
>> --
>>
>>
>>
>> Best regards,
>> ------------------------------------------------------------
>> Subhasis Panda
>> Assistant Professor
>> Department of Physics
>> National Institute of Technology Silchar
>> Assam, India  - 788010.
>>
>> -------------------------------------------------------------
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-- 



Best regards,
------------------------------------------------------------
Subhasis Panda
Assistant Professor
Department of Physics
National Institute of Technology Silchar
Assam, India  - 788010.

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