[Wien] LAPW1 error using HDLO's for Sm f states in SmCo5

Dürrschnabel, Michael duerrschnabel at geo.tu-darmstadt.de
Sat Sep 23 18:39:54 CEST 2017


Dear Mr. Tran, dear Wien2k users,


thanks for the hint. I tested it and it worked fine for the case that you neglect spin-orbit coupling. However, in this particular material system spin-orbit coupling plays an important role and should be switched on in your calculation. If you do so and run e.g.


    "runsp_lapw -p -so -orb -i 150 -ec 0.0001 -cc 0.01 -NI"


the scf cycle runs up to LAPWSO. Afterwards, I get in the console:


   FERMI - Error
   cp: cannot stat '.in.tmp': No such file or directory
   >  stop error

The file "uplapw2.error"- the only error file with non-zero file size- contains the following output:

   'FERMI' -  # of eigenvalues eq 0, check case.scf1
   **  testerror: Error in Parallel LAPW2

There is no further error output.


Best regards,


Michael Duerrschnabel


Additional info:


case.inso (created by initso)


WFFIL
4  0  0                 llmax,ipr,kpot
-10  1.5                Emin, Emax
    0 0 1                           h,k,l (direction of magnetization)
 3                       number of atoms with RLO
1 -1.58 0.0010 CONT             atom-number, E-param for RLO
2 -4.56 0.0001 STOP             atom-number, E-param for RLO
3 -4.56 0.0001 STOP             atom-number, E-param for RLO
0 0      number of atoms without SO, atomnumbers


________________________________
Von: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> im Auftrag von tran at theochem.tuwien.ac.at <tran at theochem.tuwien.ac.at>
Gesendet: Freitag, 22. September 2017 21:34:13
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5

Hi,
the number of lines for the 1st atom is 7 since you added an HDLO:
"0.30    6  0" --> "0.30    7  0"

FT

On Friday 2017-09-22 18:20, MD wrote:

>Date: Fri, 22 Sep 2017 18:20:37
>From: MD <duerrschnabel at geo.tu-darmstadt.de>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5
>
> Dear Wien2k users,
>
> I tried to run a scf cycle for SmCo5 using HDLO's for the Sm f-states
> using Wien2k v 17.1. LDA as exchange-correlation potential was selected.
> The system is spin-polarized and you need spin-orbit and the Hubbard U
> corrections (here: U=0.3 Ry, J=0, SIC). The Sm f-states lie close to the
> Fermi level. The RMT's of Sm are quite large in this system and, thus,
> it might be of advance to use HDLO's for the Sm f states (my case.in1
> see below). However, LAPW1 stops immediately whether spin-orbit or +U
> was selected or not throwing the following error (the scf cycle was
> started via wien2web):
>
>  'INILPW' - Invalid k-point file on unit   0
>
>
>  'LAPW1' - INILPW aborted unsuccessfully.
>
> Did I make a mistake or is it a bug? The case.in1 file should be
> correct, according to slide 16 of
> http://susi.theochem.tuwien.ac.at/events/ws2017/notes/PB-getting_started.pdf.
> Please let me know if you need more information than added below.
>
> Best regards,
>
> Michael Duerrschnabel
>
>
>
> Additional info:
>
>
> case.in1 file:
>
> WFFIL  EF= 0.50000       (WFFIL, WFPRI, ENFIL, SUPWF)
>  8     10   6   ELPA pxq hm (R-MT*K-MAX,MAX L IN
> WF,V-NMT,lib,gridshape,hm/lm)
>   0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0    0.30     0.0000 CONT 1
>  0   -3.20     0.0001 STOP 1
>  1    0.30     0.0000 CONT 1
>  1   -1.58     0.0010 CONT 1
>  3    0.30     0.0010 CONT 1 // APW+lo for Sm f states
>  3    0.30     0.0010 CONT 2 // This should account for the HDLO of the
> Sm f states
>  2    0.30     0.0010 CONT 1
>   0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  1    0.30     0.0000 CONT 1
>  1   -4.56     0.0001 STOP 1
>  2    0.30     0.0010 CONT 1
>  0    0.30     0.0000 CONT 1
>   0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  1    0.30     0.0000 CONT 1
>  1   -4.56     0.0001 STOP 1
>  2    0.30     0.0010 CONT 1
>  0    0.30     0.0000 CONT 1
> K-VECTORS FROM UNIT:4   -9.0       1.5   187   emin / de (emax=Ef+de) /
> nband
>
> -----------------------------------------------------------------------
>
> case.struct:
>
> SmCo5
>
> H   LATTICE,NONEQUIV.ATOMS:  3 191_P6/mmm
>
> MODE OF CALC=RELA unit=ang
>
>   9.459973  9.459973  7.502405 90.000000 90.000000120.000000
>
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 4
> Sm         NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 62.000
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.33333333 Y=0.66666667 Z=0.00000000
>           MULT= 2          ISPLIT= 4
>       -2: X=0.66666667 Y=0.33333333 Z=0.00000000
> Co         NPT=  781  R0=0.00005000 RMT=    2.1900   Z: 27.000
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.50000000 Y=0.00000000 Z=0.50000000
>           MULT= 3          ISPLIT= 8
>       -3: X=0.50000000 Y=0.50000000 Z=0.50000000
>       -3: X=0.00000000 Y=0.50000000 Z=0.50000000
> Co         NPT=  781  R0=0.00005000 RMT=    2.1900   Z: 27.000
>
> LOCAL ROT MATRIX:    0.8660254 0.5000000 0.0000000
>                     -0.5000000 0.8660254 0.0000000
>                      0.0000000 0.0000000 1.0000000
>   24      NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
> -1 1 0 0.00000000
>  0 0-1 0.00000000
>        1
> -1 0 0 0.00000000
> -1 1 0 0.00000000
>  0 0 1 0.00000000
>        2
> -1 1 0 0.00000000
> -1 0 0 0.00000000
>  0 0-1 0.00000000
>        3
> -1 1 0 0.00000000
> -1 0 0 0.00000000
>  0 0 1 0.00000000
>        4
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0-1 0.00000000
>        5
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0 1 0.00000000
>        6
> -1 1 0 0.00000000
>  0 1 0 0.00000000
>  0 0-1 0.00000000
>        7
> -1 1 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>        8
>  0-1 0 0.00000000
> -1 0 0 0.00000000
>  0 0-1 0.00000000
>        9
>  0-1 0 0.00000000
> -1 0 0 0.00000000
>  0 0 1 0.00000000
>       10
>  0 1 0 0.00000000
> -1 1 0 0.00000000
>  0 0-1 0.00000000
>       11
>  0 1 0 0.00000000
> -1 1 0 0.00000000
>  0 0 1 0.00000000
>       12
>  0-1 0 0.00000000
>  1-1 0 0.00000000
>  0 0-1 0.00000000
>       13
>  0-1 0 0.00000000
>  1-1 0 0.00000000
>  0 0 1 0.00000000
>       14
>  0 1 0 0.00000000
>  1 0 0 0.00000000
>  0 0-1 0.00000000
>       15
>  0 1 0 0.00000000
>  1 0 0 0.00000000
>  0 0 1 0.00000000
>       16
>  1-1 0 0.00000000
>  0-1 0 0.00000000
>  0 0-1 0.00000000
>       17
>  1-1 0 0.00000000
>  0-1 0 0.00000000
>  0 0 1 0.00000000
>       18
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0-1 0.00000000
>       19
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>       20
>  1-1 0 0.00000000
>  1 0 0 0.00000000
>  0 0-1 0.00000000
>       21
>  1-1 0 0.00000000
>  1 0 0 0.00000000
>  0 0 1 0.00000000
>       22
>  1 0 0 0.00000000
>  1-1 0 0.00000000
>  0 0-1 0.00000000
>       23
>  1 0 0 0.00000000
>  1-1 0 0.00000000
>  0 0 1 0.00000000
>       24
>
>
>
> --
> Dr. Michael Dürrschnabel
> Technische Universität Darmstadt
> Department of Material- and Geosciences
> Raum/room: 52
> Alarich-Weiß-Straße 2
> D-64287 Darmstadt
>
> Tel. +49(0)6151 16-22309
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170923/b154098b/attachment-0001.html>


More information about the Wien mailing list