I guess it is not mentioned in the UG yet (I'll add this ...):
Unfortunately, HDLOs can only be used in a regular scf cycle without SO
A DOS (with case.qtl from lapw2) should be ok, but x qtl or optic cannot
be used with HDLOs).
Am 23.09.2017 um 18:39 schrieb Dürrschnabel, Michael:
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-boun...@zeus.theochem.tuwien.ac.at> im Auftrag von
t...@theochem.tuwien.ac.at <t...@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 <duerrschna...@geo.tu-darmstadt.de>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien@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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--
--------------------------------------------------------------------------
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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