[Wien] Monoclinic (space group P-1) does not converge with sp
in-orbit (SO).
Carrier, Pierre
pierre_carrier at nrel.gov
Tue Oct 7 19:10:46 CEST 2003
Hi Daniel,
Were you using the APW or the LAPW basis (set in file <case>.in1[c]) when
you used the WIEN2K_03 version? I experienced some convergence problems in
some cases when SO coupling and the APW basis were both set right at the
beginning (when starting from scratch). To help convergence, I first did a
LAPW calculation without SO, then with -so and finally switched to APW when
needed. Hope it might help.
Good luck,
Pierre
-----Original Message-----
From: Daniel Bilc [mailto:bilc at pa.msu.edu]
Sent: Tuesday, October 07, 2003 8:35 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] Monoclinic (space group P-1) does not converge with
spin-orbit (SO).
Hi!
I tried to run a calculation on a monoclinic system using WIEN2K_03
version. Without SO the calculation converged but with SO the
calculation did not converge even with very small mixing parameter
(PRATT 0.01). Using WIEN97 I was able to do the calculation with SO.
I think that WIEN2K_03 has a bug for the monoclinic symmetry with SO.
I will include the structure file for the system:
m_V2Al5Ge5
P LATTICE,NONEQUIV. ATOMS 12 2
P-1
MODE OF
CALC=RELA
13.284194 13.284194 21.471077 90.000000 90.000000
45.237000
ATOM -1: X=0.64290000 Y=0.13770000 Z=0.75000000
MULT= 2 ISPLIT= 8
-1: X=0.35710000 Y=0.86230000 Z=0.25000000
V 1 NPT= 781 R0=0.00005000 RMT= 2.4000 Z:
23.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.13770000 Y=0.64290000 Z=0.75000000
MULT= 2 ISPLIT= 8
-2: X=0.86230000 Y=0.35710000 Z=0.25000000
V 2 NPT= 781 R0=0.00005000 RMT= 2.4000 Z:
23.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.22080000 Y=0.22080000 Z=0.75000000
MULT= 2 ISPLIT= 8
-3: X=0.77920000 Y=0.77920000 Z=0.25000000
Ge1 NPT= 781 R0=0.00005000 RMT= 2.4000 Z:
32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.84300000 Y=0.84300000 Z=0.55660000
MULT= 2 ISPLIT= 8
-4: X=0.15700000 Y=0.15700000 Z=0.44340000
Ge2 NPT= 781 R0=0.00005000 RMT= 2.4000 Z:
32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.84300000 Y=0.84300000 Z=0.94340000
MULT= 2 ISPLIT= 8
-5: X=0.15700000 Y=0.15700000 Z=0.05660000
Ge3 NPT= 781 R0=0.00005000 RMT= 2.4000 Z:
32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.53220000 Y=0.53220000 Z=0.63210000
MULT= 2 ISPLIT= 8
-6: X=0.46780000 Y=0.46780000 Z=0.36790000
Ge4 NPT= 781 R0=0.00005000 RMT= 2.4000 Z:
32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.53220000 Y=0.53220000 Z=0.86790000
MULT= 2 ISPLIT= 8
-7: X=0.46780000 Y=0.46780000 Z=0.13210000
Ge5 NPT= 781 R0=0.00005000 RMT= 2.4000 Z:
32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.70950000 Y=0.70950000 Z=0.75000000
MULT= 2 ISPLIT= 8
-8: X=0.29050000 Y=0.29050000 Z=0.25000000
Al1 NPT= 781 R0=0.00010000 RMT= 2.4000 Z:
13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.33310000 Y=0.33310000 Z=0.54510000
MULT= 2 ISPLIT= 8
-9: X=0.66690000 Y=0.66690000 Z=0.45490000
Al2 NPT= 781 R0=0.00010000 RMT= 2.4000 Z:
13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.33310000 Y=0.33310000 Z=0.95490000
MULT= 2 ISPLIT= 8
-10: X=0.66690000 Y=0.66690000 Z=0.04510000
Al3 NPT= 781 R0=0.00010000 RMT= 2.4000 Z:
13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.04250000 Y=0.04250000 Z=0.62730000
MULT= 2 ISPLIT= 8
-11: X=0.95750000 Y=0.95750000 Z=0.37270000
Al4 NPT= 781 R0=0.00010000 RMT= 2.4000 Z:
13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.04250000 Y=0.04250000 Z=0.87270000
MULT= 2 ISPLIT= 8
-12: X=0.95750000 Y=0.95750000 Z=0.12730000
Al5 NPT= 781 R0=0.00010000 RMT= 2.4000 Z:
13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
2 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
1
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
2
Sincerely
Daniel Bilc
Graduate Student at
Michigan State University
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