I will not comment on the physical validity of adding oxygen vacancies to
STO surfaces.

I will say that correcting the over bonding of Ti-O with -eece is more
important than -so

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Thu, Apr 12, 2018, 7:36 AM Matthew D Redell <mrede...@binghamton.edu>
wrote:

> 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
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__libc-2D2.17.so&d=DwMGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=4rzTgZymYs234FLFQMcsiyEZS-j1mPMoBXd92OVVnDs&s=fhdb3AhVQ_bK7LgXGBU2l0Xs9DhO0kOBmawFGfkje6U&e=>
> 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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