[Wien] LAPW2 error with spin orbit coupling
Matthew D Redell
mredell1 at binghamton.edu
Thu Apr 12 14:36:12 CEST 2018
Hello,
I am currently trying to run a calculation in WIEN2k v17.1 on CentOS7 with
Intel Parallel Studio XE 2017.6.064. I have been studying supercell
structures of SrTi O3 with oxygen vacancies on the surface. I am able to
run the calculation without spin orbit coupling just fine, but when I go to
include the spin orbit coupling, I receive the following error:
forrtl: severe (39): error during read, unit 10, file
WIEN2k/stoso/./stoso.vectorsoup
Image PC Routine Line
Source
lapw2c 000000000048563E Unknown Unknown Unknown
lapw2c 00000000004AC3FF Unknown Unknown Unknown
lapw2c 00000000004A9527 Unknown Unknown Unknown
lapw2c 000000000046B579 read_vec_ 164
read_vec_tmp_.F
lapw2c 00000000004452A6 l2main_ 663
l2main_tmp_.F
lapw2c 000000000045E920 MAIN__ 718
lapw2_tmp_.F
lapw2c 00000000004036DE Unknown Unknown Unknown
libc-2.17.so 00002B504C7C0C05 __libc_start_main Unknown Unknown
lapw2c 00000000004035E9 Unknown Unknown Unknown
> stop error
This error occurs whether I am running in parallel mode or in single mode
and does not occur for structure without oxygen vacancies. I have tried to
track down the error in SRC_lapw2, but to no avail. If there are any
suggestions on how to correct this issue, it would be greatly appreciated.
My Structure file:
MULT= 2 ISPLIT= 8
-36: X=0.60000000 Y=0.80000000 Z=0.06708528
O 24 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -37: X=0.40000000 Y=0.20000000 Z=0.33542639
MULT= 2 ISPLIT= 8
-37: X=0.60000000 Y=0.80000000 Z=0.33542639
O 25 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -38: X=0.80000000 Y=0.40000000 Z=0.06708528
MULT= 2 ISPLIT= 8
-38: X=0.20000000 Y=0.60000000 Z=0.06708528
O 26 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -39: X=0.80000000 Y=0.40000000 Z=0.33542639
MULT= 2 ISPLIT= 8
-39: X=0.20000000 Y=0.60000000 Z=0.33542639
O 27 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -40: X=0.00000000 Y=0.00000000 Z=0.06708528
MULT= 1 ISPLIT= 8
O 28 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -41: X=0.00000000 Y=0.00000000 Z=0.33542639
MULT= 1 ISPLIT= 8
O 29 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -42: X=0.40000000 Y=0.20000000 Z=0.20125583
MULT= 2 ISPLIT= 8
-42: X=0.60000000 Y=0.80000000 Z=0.20125583
O 30 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -43: X=0.80000000 Y=0.40000000 Z=0.20125583
MULT= 2 ISPLIT= 8
-43: X=0.20000000 Y=0.60000000 Z=0.20125583
O 31 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -44: X=0.00000000 Y=0.00000000 Z=0.20125583
MULT= 1 ISPLIT= 8
O 32 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -45: X=0.70000000 Y=0.10000000 Z=0.06708528
MULT= 2 ISPLIT= 8
-45: X=0.30000000 Y=0.90000000 Z=0.06708528
Sr1 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -46: X=0.70000000 Y=0.10000000 Z=0.33542639
MULT= 2 ISPLIT= 8
-46: X=0.30000000 Y=0.90000000 Z=0.33542639
Sr2 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -47: X=0.90000000 Y=0.70000000 Z=0.06708528
MULT= 2 ISPLIT= 8
-47: X=0.10000000 Y=0.30000000 Z=0.06708528
Sr3 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -48: X=0.90000000 Y=0.70000000 Z=0.33542639
MULT= 2 ISPLIT= 8
-48: X=0.10000000 Y=0.30000000 Z=0.33542639
Sr4 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -49: X=0.50000000 Y=0.50000000 Z=0.06708528
MULT= 1 ISPLIT= 8
Sr5 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -50: X=0.50000000 Y=0.50000000 Z=0.33542639
MULT= 1 ISPLIT= 8
Sr6 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -51: X=0.70000000 Y=0.10000000 Z=0.20125583
MULT= 2 ISPLIT= 8
-51: X=0.30000000 Y=0.90000000 Z=0.20125583
Sr7 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -52: X=0.90000000 Y=0.70000000 Z=0.20125583
MULT= 2 ISPLIT= 8
-52: X=0.10000000 Y=0.30000000 Z=0.20125583
Sr8 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -53: X=0.50000000 Y=0.50000000 Z=0.20125583
MULT= 1 ISPLIT= 8
Sr9 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
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 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1 A 1 so. oper. type orig. index
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
2 A 2
~
Many Thanks in advance!
Matt Redell
Graduate Assistant
Binghamton University Dept. of Phys.
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