[Wien] lapw1 crash with SECLIT - Error in Cholesky
Pavel Ondračka
pavel.ondracka at email.cz
Fri Oct 10 18:18:27 CEST 2014
Laurence Marks píše v Pá 10. 10. 2014 v 09:03 -0500:
> I forgot that your case has no inversion symmetry -- you need to use
> "x RMTCheck -c". Please send me that output so I can make educated
> guesses.
x RMTCheck -c output attached.
>
>
> If you are using -it then increasing nband and emax can help. The
> iterative methods use an expansion in terms of the previous
> eigensolutions, both occupied and some unoccupied. If this expansion
> is not "adequate" I am pretty certain one starts to get ghostbands and
> many other problems. (This is more intuition and experience than any
> proper math.)
>
>
> I do know that for MSR1a one can often improve things a little by
> using more solutions, the speed cost is very minor so long and you do
> not use extreme increases. I also prefer -noHinv, but that is my
> personal view not a general suggestion.
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Atom 1 O | RMT Charge 1.287 Grad 2.661 | Step Charge 0.00397, 0.00000 Gradient 0.1141, -0.1141 O
Atom 2 O | RMT Charge 1.291 Grad 2.673 | Step Charge 0.00437, 0.00000 Gradient 0.1144, -0.1144 O
Atom 3 O | RMT Charge 1.312 Grad 2.686 | Step Charge 0.00492, 0.00000 Gradient 0.1113, -0.1113 O
Atom 4 O | RMT Charge 1.261 Grad 2.634 | Step Charge 0.00654, 0.00000 Gradient 0.1102, -0.1102 O
Atom 5 O | RMT Charge 1.283 Grad 2.659 | Step Charge 0.00461, 0.00000 Gradient 0.1137, -0.1137 O
Atom 6 O | RMT Charge 1.258 Grad 2.653 | Step Charge 0.00199, 0.00000 Gradient 0.1116, -0.1116 O
Atom 7 O | RMT Charge 1.298 Grad 2.655 | Step Charge 0.00656, 0.00000 Gradient 0.1158, -0.1158 O
Atom 8 O | RMT Charge 1.260 Grad 2.630 | Step Charge 0.00616, 0.00000 Gradient 0.1092, -0.1092 O
Atom 9 O | RMT Charge 1.275 Grad 2.647 | Step Charge 0.00579, 0.00000 Gradient 0.1121, -0.1121 O
Atom 10 O | RMT Charge 1.279 Grad 2.654 | Step Charge 0.00568, 0.00000 Gradient 0.1145, -0.1145 O
Atom 11 O | RMT Charge 1.266 Grad 2.628 | Step Charge 0.00687, 0.00000 Gradient 0.1127, -0.1125 O
Atom 12 O | RMT Charge 1.268 Grad 2.659 | Step Charge 0.00259, 0.00000 Gradient 0.1113, -0.1113 O
Atom 13 O | RMT Charge 1.279 Grad 2.666 | Step Charge 0.00305, 0.00000 Gradient 0.1133, -0.1133 O
Atom 14 O | RMT Charge 1.323 Grad 2.705 | Step Charge 0.00318, 0.00000 Gradient 0.1131, -0.1131 O
Atom 15 O | RMT Charge 1.289 Grad 2.643 | Step Charge 0.00755, 0.00000 Gradient 0.1158, -0.1154 O
Atom 16 O | RMT Charge 1.275 Grad 2.662 | Step Charge 0.00435, 0.00000 Gradient 0.1133, -0.1133 O
Atom 17 O | RMT Charge 1.300 Grad 2.670 | Step Charge 0.00486, 0.00000 Gradient 0.1154, -0.1154 O
Atom 18 O | RMT Charge 1.283 Grad 2.668 | Step Charge 0.00422, 0.00000 Gradient 0.1139, -0.1139 O
Atom 19 O | RMT Charge 1.275 Grad 2.661 | Step Charge 0.00395, 0.00000 Gradient 0.1127, -0.1127 O
Atom 20 O | RMT Charge 1.297 Grad 2.666 | Step Charge 0.00314, 0.00000 Gradient 0.1152, -0.1152 O
Atom 21 O | RMT Charge 1.286 Grad 2.659 | Step Charge 0.00493, 0.00000 Gradient 0.1134, -0.1134 O
Atom 22 O | RMT Charge 1.341 Grad 2.723 | Step Charge 0.00295, 0.00000 Gradient 0.1125, -0.1125 O
Atom 23 O | RMT Charge 1.273 Grad 2.636 | Step Charge 0.00653, 0.00000 Gradient 0.1121, -0.1121 O
Atom 24 O | RMT Charge 1.285 Grad 2.672 | Step Charge 0.00336, 0.00000 Gradient 0.1140, -0.1140 O
Atom 25 O | RMT Charge 1.268 Grad 2.634 | Step Charge 0.00673, 0.00000 Gradient 0.1137, -0.1130 O
Atom 26 O | RMT Charge 1.312 Grad 2.695 | Step Charge 0.00205, 0.00000 Gradient 0.1102, -0.1102 O
Atom 27 O | RMT Charge 1.292 Grad 2.657 | Step Charge 0.00493, 0.00000 Gradient 0.1149, -0.1149 O
Atom 28 O | RMT Charge 1.257 Grad 2.622 | Step Charge 0.00719, 0.00000 Gradient 0.1109, -0.1104 O
Atom 29 O | RMT Charge 1.262 Grad 2.653 | Step Charge 0.00207, 0.00000 Gradient 0.1114, -0.1114 O
Atom 30 O | RMT Charge 1.265 Grad 2.653 | Step Charge 0.00466, 0.00000 Gradient 0.1113, -0.1113 O
Atom 31 O | RMT Charge 1.258 Grad 2.646 | Step Charge 0.00242, 0.00000 Gradient 0.1106, -0.1106 O
Atom 32 O | RMT Charge 1.277 Grad 2.654 | Step Charge 0.00392, 0.00000 Gradient 0.1123, -0.1123 O
Atom 33 Ti | RMT Charge 1.003 Grad 2.070 | Step Charge 0.01565, 0.00000 Gradient 0.1137, -0.1120 Ti
Atom 34 Ti | RMT Charge 0.961 Grad 2.094 | Step Charge 0.00946, 0.00000 Gradient 0.1093, -0.1090 Ti
Atom 35 Ti | RMT Charge 0.963 Grad 2.091 | Step Charge 0.00834, 0.00000 Gradient 0.1092, -0.1092 Ti
Atom 36 Ti | RMT Charge 0.988 Grad 2.081 | Step Charge 0.00779, 0.00000 Gradient 0.1109, -0.1109 Ti
Atom 37 Ti | RMT Charge 0.993 Grad 2.080 | Step Charge 0.01081, 0.00000 Gradient 0.1114, -0.1114 Ti
Atom 38 Ti | RMT Charge 0.980 Grad 2.099 | Step Charge 0.01125, 0.00000 Gradient 0.1112, -0.1112 Ti
Atom 39 Ti | RMT Charge 0.996 Grad 2.061 | Step Charge 0.01332, 0.00000 Gradient 0.1119, -0.1106 Ti
Atom 40 Ti | RMT Charge 0.981 Grad 2.114 | Step Charge 0.01038, 0.00000 Gradient 0.1127, -0.1120 Ti
Atom 41 Ti | RMT Charge 0.951 Grad 2.102 | Step Charge 0.00602, 0.00000 Gradient 0.1090, -0.1090 Ti
Atom 42 Ti | RMT Charge 0.968 Grad 2.102 | Step Charge 0.00925, 0.00000 Gradient 0.1098, -0.1097 Ti
Atom 43 Ti | RMT Charge 0.996 Grad 2.090 | Step Charge 0.01191, 0.00000 Gradient 0.1124, -0.1120 Ti
Atom 44 Ti | RMT Charge 0.959 Grad 2.107 | Step Charge 0.00809, 0.00000 Gradient 0.1096, -0.1096 Ti
Atom 45 Ti | RMT Charge 1.016 Grad 2.060 | Step Charge 0.01580, 0.00000 Gradient 0.1151, -0.1123 Ti
Atom 46 Ti | RMT Charge 0.969 Grad 2.099 | Step Charge 0.00754, 0.00000 Gradient 0.1101, -0.1101 Ti
Atom 47 Ti | RMT Charge 0.999 Grad 2.066 | Step Charge 0.01106, 0.00000 Gradient 0.1125, -0.1105 Ti
Atom 48 Si | RMT Charge 0.961 Grad 0.576 | Step Charge 0.01090, 0.00000 Gradient 0.0680, -0.0566 Si
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