[Wien] Error in SCF calculation

Laurence Marks laurence.marks at gmail.com
Fri Aug 28 09:51:30 CEST 2020 

It is not an error, it is an informational (info) message that you can
safely ignore. It appears that your calculation is working fine. The latest
version (19.2) won't show this message, you appear to be using an older
version.

_____
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 Thu, Aug 27, 2020, 23:38 upasana Rani <chauhanupasana9600 at gmail.com>
wrote:

> I have just installed WIEN2K and trying to do  SCF  calculation for TiC.
>
> in cycle 15    ETEST: .0001232550000000   CTEST: -.0002173
> ec cc and fc_conv 0 1 1
>  MIXER END
>  CORE  END
>  LAPW2 END
> forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH
>  LAPW1 END
>  LAPW0 END
> hup: Command not found.
> in cycle 14    ETEST: .0000963700000000   CTEST: .0039575
> ec cc and fc_conv 1 0 1
>  MIXER END
>  CORE  END
>  LAPW2 END
> forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH
>  LAPW1 END
>  LAPW0 END
> hup: Command not found.
> in cycle 13    ETEST: .0000161900000000   CTEST: .0082294
> ec cc and fc_conv 1 0 1
>  MIXER END
>  CORE  END
>  LAPW2 END
> forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH
>  LAPW1 END
>  LAPW0 END
> hup: Command not found.
> ---------------------------
>
> The error continues in all cycles.
>
> TiC.struct file is as follows---
> -------------------------------------------
>
> TiC
> F   LATTICE,NONEQUIV.ATOMS:  2
> MODE OF CALC=RELA unit=ang
>   8.178738  8.178738  8.178738 90.000000 90.000000 90.000000
> ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 2
> Ti         NPT=  781  R0=0.00005000 RMT=    2.1900   Z: 22.000
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM   2: X=0.50000000 Y=0.50000000 Z=0.50000000
>           MULT= 1          ISPLIT= 2
> C          NPT=  781  R0=0.00010000 RMT=    1.7900   Z:  6.000
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>   48      NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0-1 0.00000000
>        1
>  1 0 0 0.00000000
>  0 0-1 0.00000000
>  0-1 0 0.00000000
>        2
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0-1 0.00000000
>        3
> -1 0 0 0.00000000
>  0 0-1 0.00000000
>  0-1 0 0.00000000
>        4
>  0 1 0 0.00000000
> -1 0 0 0.00000000
>  0 0-1 0.00000000
>        5
>  0 0 1 0.00000000
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>        6
>  0 1 0 0.00000000
>  1 0 0 0.00000000
>  0 0-1 0.00000000
>        7
>  0 0 1 0.00000000
>  1 0 0 0.00000000
>  0-1 0 0.00000000
>        8
>  0 1 0 0.00000000
>  0 0-1 0.00000000
> -1 0 0 0.00000000
>        9
>  0 0 1 0.00000000
>  0-1 0 0.00000000
> -1 0 0 0.00000000
>       10
>  0 1 0 0.00000000
>  0 0-1 0.00000000
>  1 0 0 0.00000000
>       11
>  0 0 1 0.00000000
>  0-1 0 0.00000000
>  1 0 0 0.00000000
>       12
>  0-1 0 0.00000000
> -1 0 0 0.00000000
>  0 0-1 0.00000000
>       13
>  0-1 0 0.00000000
>  1 0 0 0.00000000
>  0 0-1 0.00000000
>       14
>  0 0-1 0.00000000
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>       15
>  0 0-1 0.00000000
>  1 0 0 0.00000000
>  0-1 0 0.00000000
>       16
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0-1 0.00000000
>       17
> -1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0-1 0.00000000
>       18
>  1 0 0 0.00000000
>  0 0 1 0.00000000
>  0-1 0 0.00000000
>       19
> -1 0 0 0.00000000
>  0 0 1 0.00000000
>  0-1 0 0.00000000
>       20
>  0-1 0 0.00000000
>  0 0-1 0.00000000
> -1 0 0 0.00000000
>       21
>  0 0-1 0.00000000
>  0-1 0 0.00000000
> -1 0 0 0.00000000
>       22
>  0-1 0 0.00000000
>  0 0-1 0.00000000
>  1 0 0 0.00000000
>       23
>  0 0-1 0.00000000
>  0-1 0 0.00000000
>  1 0 0 0.00000000
>       24
>  0 0 1 0.00000000
>  0 1 0 0.00000000
> -1 0 0 0.00000000
>       25
>  0 1 0 0.00000000
>  0 0 1 0.00000000
> -1 0 0 0.00000000
>       26
>  0 0 1 0.00000000
>  0 1 0 0.00000000
>  1 0 0 0.00000000
>       27
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>  1 0 0 0.00000000
>       28
>  1 0 0 0.00000000
>  0 0-1 0.00000000
>  0 1 0 0.00000000
>       29
> -1 0 0 0.00000000
>  0 0-1 0.00000000
>  0 1 0 0.00000000
>       30
>  1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0 1 0.00000000
>       31
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0 1 0.00000000
>       32
>  0 0 1 0.00000000
> -1 0 0 0.00000000
>  0 1 0 0.00000000
>       33
>  0 0 1 0.00000000
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>       34
>  0 1 0 0.00000000
> -1 0 0 0.00000000
>  0 0 1 0.00000000
>       35
>  0 1 0 0.00000000
>  1 0 0 0.00000000
>  0 0 1 0.00000000
>       36
>  0 0-1 0.00000000
>  0 1 0 0.00000000
> -1 0 0 0.00000000
>       37
>  0-1 0 0.00000000
>  0 0 1 0.00000000
> -1 0 0 0.00000000
>       38
>  0 0-1 0.00000000
>  0 1 0 0.00000000
>  1 0 0 0.00000000
>       39
>  0-1 0 0.00000000
>  0 0 1 0.00000000
>  1 0 0 0.00000000
>       40
>  0 0-1 0.00000000
> -1 0 0 0.00000000
>  0 1 0 0.00000000
>       41
>  0-1 0 0.00000000
> -1 0 0 0.00000000
>  0 0 1 0.00000000
>       42
>  0 0-1 0.00000000
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>       43
>  0-1 0 0.00000000
>  1 0 0 0.00000000
>  0 0 1 0.00000000
>       44
>  1 0 0 0.00000000
>  0 0 1 0.00000000
>  0 1 0 0.00000000
>       45
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>       46
> -1 0 0 0.00000000
>  0 0 1 0.00000000
>  0 1 0 0.00000000
>       47
> -1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>       ------------------------------------------
>
> Kindly tell the solution.
>
> Thank you!
>
>
> On Thu, Aug 27, 2020 at 5:02 PM Laurence Marks <laurence.marks at gmail.com>
> wrote:
>
>> As stated in the mailing list guide
>> http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/
>> <https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/__;!!Dq0X2DkFhyF93HkjWTBQKhk!BIojs4T6QB2GVXS4aAXBvV5ZSm8Ij-5QCewj7xEEHo_JfcsBBjMwME2eT-ee06d9wSRcRQ$>
>>
>> "You need to supply more info (what did you do so far?, what was the
>> specific task?, what is in the error and output files,... maybe we need the
>> struct-file, the scf-file or an input-file,.... as an attachment."
>>
>> In addition, is that a true error or just an information (info) printout?
>> _____
>> 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 Thu, Aug 27, 2020, 06:19 upasana Rani <chauhanupasana9600 at gmail.com>
>> wrote:
>>
>>> Dear Users,
>>> Greetings!
>>> I am using WIEN2k_19.1. When I run scf calculation using WC potential
>>> functional, I found this error.
>>>
>>> forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH
>>> -------------------
>>>
>>> Kindly tell me the solution.
>>> Thanks !
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
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