<div dir="auto">I will not comment on the physical validity of adding oxygen vacancies to STO surfaces.<div dir="auto"><br></div><div dir="auto">I will say that correcting the over bonding of Ti-O with -eece is more important than -so<br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr">On Thu, Apr 12, 2018, 7:36 AM Matthew D Redell <<a href="mailto:mredell1@binghamton.edu">mredell1@binghamton.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div>Hello,<br>
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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:<br>
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forrtl: severe (39): error during read, unit 10, file WIEN2k/stoso/./stoso.vectorsoup<br>
Image PC Routine Line Source
<br>
lapw2c 000000000048563E Unknown Unknown Unknown<br>
lapw2c 00000000004AC3FF Unknown Unknown Unknown<br>
lapw2c 00000000004A9527 Unknown Unknown Unknown<br>
lapw2c 000000000046B579 read_vec_ 164 read_vec_tmp_.F<br>
lapw2c 00000000004452A6 l2main_ 663 l2main_tmp_.F<br>
lapw2c 000000000045E920 MAIN__ 718 lapw2_tmp_.F<br>
lapw2c 00000000004036DE Unknown Unknown Unknown<br>
<a href="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=" target="_blank" rel="noreferrer">libc-2.17.so</a>
00002B504C7C0C05 __libc_start_main Unknown Unknown<br>
lapw2c 00000000004035E9 Unknown Unknown Unknown<br>
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> stop error<br>
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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.<br>
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My Structure file:<br>
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MULT= 2 ISPLIT= 8<br>
-36: X=0.60000000 Y=0.80000000 Z=0.06708528<br>
O 24 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -37: X=0.40000000 Y=0.20000000 Z=0.33542639<br>
MULT= 2 ISPLIT= 8<br>
-37: X=0.60000000 Y=0.80000000 Z=0.33542639<br>
O 25 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -38: X=0.80000000 Y=0.40000000 Z=0.06708528<br>
MULT= 2 ISPLIT= 8<br>
-38: X=0.20000000 Y=0.60000000 Z=0.06708528<br>
O 26 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -39: X=0.80000000 Y=0.40000000 Z=0.33542639<br>
MULT= 2 ISPLIT= 8<br>
-39: X=0.20000000 Y=0.60000000 Z=0.33542639<br>
O 27 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -40: X=0.00000000 Y=0.00000000 Z=0.06708528<br>
MULT= 1 ISPLIT= 8<br>
O 28 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -41: X=0.00000000 Y=0.00000000 Z=0.33542639<br>
MULT= 1 ISPLIT= 8<br>
O 29 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -42: X=0.40000000 Y=0.20000000 Z=0.20125583<br>
MULT= 2 ISPLIT= 8<br>
-42: X=0.60000000 Y=0.80000000 Z=0.20125583<br>
O 30 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -43: X=0.80000000 Y=0.40000000 Z=0.20125583<br>
MULT= 2 ISPLIT= 8<br>
-43: X=0.20000000 Y=0.60000000 Z=0.20125583<br>
O 31 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -44: X=0.00000000 Y=0.00000000 Z=0.20125583<br>
MULT= 1 ISPLIT= 8<br>
O 32 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -45: X=0.70000000 Y=0.10000000 Z=0.06708528<br>
MULT= 2 ISPLIT= 8<br>
-45: X=0.30000000 Y=0.90000000 Z=0.06708528<br>
Sr1 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -46: X=0.70000000 Y=0.10000000 Z=0.33542639<br>
MULT= 2 ISPLIT= 8<br>
-46: X=0.30000000 Y=0.90000000 Z=0.33542639<br>
Sr2 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -47: X=0.90000000 Y=0.70000000 Z=0.06708528<br>
MULT= 2 ISPLIT= 8<br>
-47: X=0.10000000 Y=0.30000000 Z=0.06708528<br>
Sr3 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -48: X=0.90000000 Y=0.70000000 Z=0.33542639<br>
MULT= 2 ISPLIT= 8<br>
-48: X=0.10000000 Y=0.30000000 Z=0.33542639<br>
Sr4 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -49: X=0.50000000 Y=0.50000000 Z=0.06708528<br>
MULT= 1 ISPLIT= 8<br>
Sr5 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -50: X=0.50000000 Y=0.50000000 Z=0.33542639<br>
MULT= 1 ISPLIT= 8<br>
Sr6 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -51: X=0.70000000 Y=0.10000000 Z=0.20125583<br>
MULT= 2 ISPLIT= 8<br>
-51: X=0.30000000 Y=0.90000000 Z=0.20125583<br>
Sr7 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -52: X=0.90000000 Y=0.70000000 Z=0.20125583<br>
MULT= 2 ISPLIT= 8<br>
-52: X=0.10000000 Y=0.30000000 Z=0.20125583<br>
Sr8 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -53: X=0.50000000 Y=0.50000000 Z=0.20125583<br>
MULT= 1 ISPLIT= 8<br>
Sr9 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
2 NUMBER OF SYMMETRY OPERATIONS<br>
1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
0 0 1 0.00000000<br>
1 A 1 so. oper. type orig. index<br>
-1 0 0 0.00000000<br>
0-1 0 0.00000000<br>
0 0 1 0.00000000<br>
2 A 2<br>
~ <br>
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Many Thanks in advance!<br>
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Matt Redell<br>
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Graduate Assistant<br>
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Binghamton University Dept. of Phys.<br>
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