[Wien] lapw1 crash with SECLIT - Error in Cholesky
Pavel Ondracka
pavel.ondracka at email.cz
Thu Oct 9 09:47:15 CEST 2014
Dear Wien2k mailing list,
I have a problem with crash in parallel lapw1. It crash with SECLIT -
Error in Cholesky output in stderr. Looking at tail of corresponding
case.output1_2 I see:
Time for los (hamilt, cpu/wall) : 0.8 5.6
Time for alm (hns) : 4.2
Time for vector (hns) : 14.8
Time for vector2 (hns) : 14.0
Time for VxV (hns) : 211.3
Wall Time for VxV (hns) : 2.8
reading Afacts -1 0.000000000000000E+000
:seclit: estimate of singular value, factor: 0.6527E+00 0.1000E-14
:seclit: min(sproj(ne+1:2ne)) 0.3110E-02
WARNING: INFO (Cholesky) = 679
I found some suggestions for Cholesky errors here:
http://www.mail-archive.com/wien%
40zeus.theochem.tuwien.ac.at/msg02400.html
however I'm quite sure my struct is OK, RKmax is default 7 (which should
be reasonable for compound with Si Ti and O) and neither can I spot any
problems in my in1 file.
This happens in second scf cycle. I'm using a LDA potential and
everything was initialized to the default in init_lapw (except for
energy seperation between core/valence which was set to -10.2 because
some Si core electrons were leaking out of MT sphere, and reduced number
of k-points).
I'm attaching my struct and in1 files. Any ideas?
Best regards
Pavel Ondračka
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WFFIL EF=.285229471800 (WFFIL, WFPRI, ENFIL, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
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K-VECTORS FROM UNIT:4 -13.2 1.5 386 emin / de (emax=Ef+de) / nband
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blebleble
P LATTICE,NONEQUIV.ATOMS 48 1 P1
MODE OF CALC=RELA unit=bohr
14.981484 14.981484 14.981484 90.000000 90.000000 90.000000
ATOM -1: X=0.02192700 Y=0.21956100 Z=0.30155800
MULT= 1 ISPLIT= 8
O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000
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O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -18: X=0.95975900 Y=0.90328000 Z=0.36509200
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O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000
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O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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MULT= 1 ISPLIT= 8
O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -28: X=0.85320800 Y=0.64133300 Z=0.58853400
MULT= 1 ISPLIT= 8
O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -29: X=0.47634900 Y=0.30878000 Z=0.89381900
MULT= 1 ISPLIT= 8
O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -30: X=0.83519000 Y=0.97796600 Z=0.70879600
MULT= 1 ISPLIT= 8
O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -31: X=0.99088600 Y=0.49693600 Z=0.91868600
MULT= 1 ISPLIT= 8
O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -32: X=0.46460600 Y=0.63479900 Z=0.79972300
MULT= 1 ISPLIT= 8
O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -33: X=0.58816700 Y=0.78854100 Z=0.07834400
MULT= 1 ISPLIT= 8
Ti NPT= 781 R0=.000050000 RMT= 1.74 Z: 22.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -34: X=0.23584100 Y=0.24538000 Z=0.44924900
MULT= 1 ISPLIT= 8
Ti NPT= 781 R0=.000050000 RMT= 1.74 Z: 22.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -35: X=0.83189400 Y=0.08272200 Z=0.23667400
MULT= 1 ISPLIT= 8
Ti NPT= 781 R0=.000050000 RMT= 1.74 Z: 22.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -36: X=0.03967000 Y=0.42834400 Z=0.15983000
MULT= 1 ISPLIT= 8
Ti NPT= 781 R0=.000050000 RMT= 1.74 Z: 22.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -37: X=0.47948900 Y=0.58111000 Z=0.56006200
MULT= 1 ISPLIT= 8
Ti NPT= 781 R0=.000050000 RMT= 1.74 Z: 22.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -38: X=0.62352900 Y=0.16534200 Z=0.69615700
MULT= 1 ISPLIT= 8
Ti NPT= 781 R0=.000050000 RMT= 1.74 Z: 22.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -39: X=0.98217100 Y=0.12746700 Z=0.82479300
MULT= 1 ISPLIT= 8
Ti NPT= 781 R0=.000050000 RMT= 1.74 Z: 22.00000
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ATOM -40: X=0.28281900 Y=0.47090200 Z=0.85320600
MULT= 1 ISPLIT= 8
Ti NPT= 781 R0=.000050000 RMT= 1.74 Z: 22.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -41: X=0.37409400 Y=0.11315400 Z=0.03767900
MULT= 1 ISPLIT= 8
Ti NPT= 781 R0=.000050000 RMT= 1.74 Z: 22.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -42: X=0.87386200 Y=0.39816300 Z=0.50273300
MULT= 1 ISPLIT= 8
Ti NPT= 781 R0=.000050000 RMT= 1.74 Z: 22.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -43: X=0.01664300 Y=0.75759900 Z=0.95690900
MULT= 1 ISPLIT= 8
Ti NPT= 781 R0=.000050000 RMT= 1.74 Z: 22.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -44: X=0.71657300 Y=0.46700400 Z=0.91592300
MULT= 1 ISPLIT= 8
Ti NPT= 781 R0=.000050000 RMT= 1.74 Z: 22.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -45: X=0.77424000 Y=0.83705400 Z=0.51791500
MULT= 1 ISPLIT= 8
Ti NPT= 781 R0=.000050000 RMT= 1.74 Z: 22.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -46: X=0.34101200 Y=0.87164300 Z=0.73247100
MULT= 1 ISPLIT= 8
Ti NPT= 781 R0=.000050000 RMT= 1.74 Z: 22.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -47: X=0.19877300 Y=0.87565100 Z=0.34669900
MULT= 1 ISPLIT= 8
Ti NPT= 781 R0=.000050000 RMT= 1.74 Z: 22.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -48: X=0.57046400 Y=0.38734400 Z=0.23552900
MULT= 1 ISPLIT= 8
Si NPT= 781 R0=.000100000 RMT= 1.44 Z: 14.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
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