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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