[Wien] 3R crystal structure WS2 SCF problem

[Gavin Abo]

I entered the structure parameters that you provided in StructGen 
(Reduce RMTs by 0), which gave the attached WS.struct.  Using WIEN2k 
19.1 (compile with gfortran), a quick scf calculation converged such 
that I was unable to reproduce your error:


username at computername:~/wiendata/WS$ ls
WS.struct
username at computername:~/wiendata/WS$ init_lapw -b
...
   init_lapw finished ok
username at computername:~/wiendata/WS$ run_lapw
...
in cycle 10    ETEST: .0001607850000000   CTEST: .0025012
hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW2 END
STOP  CORE  END
STOP  MIXER END
ec cc and fc_conv 1 1 1

 >   stop


However, I'm using the R lattice fix [1] as well as other WIEN2k 19.1 
patches [2].  Have you applied the R lattice fix to the WIEN2k 19.1 
version that you are using?


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19103.html

[2] https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1


On 4/1/2020 9:10 AM, Luigi Maduro - TNW wrote:
>  Dear WIEN2k users,
>
> I am running WIEN2k version 19.1 with the 2017 version 4 intel fortran 
> compiler. I am trying to run an SCF calculation of 3R WS2 unit cell.
> The .struct file was created with the crystallographic information 
> found in the american mineralogist crystal structure database:
>
> Spacegroup 160
> a = b = 3.158 Angstrom, c = 18.49 Angstrom, alpha = beta = 90, gamma = 120
> W = 0 0 0
> S =  0 0 0.2497
> S = 0 0 0.4917
>
> I used hex2rhomb to write down the atomic coordinates into 
> rhombohedral coordinates, as is needed by WIEN2k, giving the atomic 
> coordinates:
>
> W = 0 0 0
> S = 0.2497 0.2497 0.2497
> S = 0.4190 0.4190 0.4190
>
> However, when I try to run a regular SCF cycle the calculation crashes 
> at the first SCF cycle when it reaches the lapw1 script.
> The following error is found in lapw1.error:
>
> Cholesky INFO =      274
> 'SECLR4' - POTRF (Scalapack/LAPACK) failed
>
> In the past I noticed that when there are atoms at the borders of the 
> unit cell the SCF calculation crashes, so I thought that maybe that 
> this can be fixed by shifting the atoms a bit in the unit cell. The 
> new atomic coordinates are, after using hex2rhomb:
>
> W = 0.15 0.15 0.15
> S =  0.3997 0.3997 0.3997
> S = 0.5690 0.5690 0.5690
>
> However, this gives the same error as before.
> Any suggestions on how to go forward is highly appreciated.
>
>
> Kind regards,
> Luigi Maduro
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Title                                                                          
R   LATTICE,NONEQUIV.ATOMS:  3 160_R3m                                         
MODE OF CALC=RELA unit=ang                                                     
  5.967757  5.967757 34.941050 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
W          NPT=  781  R0=0.00000500 RMT=    2.4700   Z: 74.000                 
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.24970000 Y=0.24970000 Z=0.24970000
          MULT= 1          ISPLIT= 4
S          NPT=  781  R0=0.00010000 RMT=    2.0200   Z: 16.000                 
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.41900000 Y=0.41900000 Z=0.41900000
          MULT= 1          ISPLIT= 4
S          NPT=  781  R0=0.00010000 RMT=    2.0200   Z: 16.000                 
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   6      NUMBER OF SYMMETRY OPERATIONS
 0 0 1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
       1
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
       2
 0 0 1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
       3
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
       4
 1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
       5
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       6