[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
> _______________________________________________
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