[Wien] Error in SCF calculation
upasana Rani
chauhanupasana9600 at gmail.com
Fri Aug 28 10:41:57 CEST 2020
Yes Sir, I am using 19.1 version.
Thank you very much !
On Fri, Aug 28, 2020 at 1:21 PM Laurence Marks <laurence.marks at gmail.com>
wrote:
> 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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>>>> SEARCH the MAILING-LIST at:
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>>>>
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>>
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