[Wien] LAPW2 error with spin orbit coupling
Laurence Marks
L-marks at northwestern.edu
Thu Apr 12 14:46:51 CEST 2018
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 <mredell1 at 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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