[Wien] Error in SCF calculation

upasana Rani chauhanupasana9600 at gmail.com
Fri Aug 28 06:37:57 CEST 2020 

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/
>
> "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
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>>
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