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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