[Wien] Still problem with CLMSUM
Michael Gurnett
michael.gurnett at kau.se
Mon Mar 13 00:04:57 CET 2006
I'll send one. This is not fully relaxed yet (it was for lower GMax and
RKM).
Michael
On Sun, 2006-03-12 at 16:58 -0600, L. D. Marks wrote:
> I know lapw0 somewhat, so since Peter's away I could have a look. Do you
> have a representative case.struct file.
>
> On Sun, 12 Mar 2006, Jorissen Kevin wrote:
>
> > It's not being created correctly : the 0's in the interstitial part are already in the potential files. It happened both from command line and via w2web. Non-parallel.
> > Output of d-start agreed well with that from an older wien version (5.something) on another machine.
> >
> > Kevin.
> >
> >
> > Kevin Jorissen
> >
> >
> >
> > Kevin Jorissen
> > University of Washington
> > Dept. of Physics
> > Box 351560
> > Seattle, WA-98195-1560
> > U.S.A.
> >
> > phone +1 206 543 3904
> > fax +1 206 685 0635
> >
> > e-mail kevin.jorissen at ua.ac.be
> > web page http://fraangelico.phys.washington.edu/~jorissen
> >
> > ________________________________
> >
> > From: wien-bounces at zeus.theochem.tuwien.ac.at on behalf of L. D. Marks
> > Sent: Sun 3/12/2006 11:20
> > To: A Mailing list for WIEN2k users
> > Subject: RE: [Wien] Still problem with CLMSUM
> >
> >
> >
> > Is case.vns/case.vsp being correctly created, and are you running lapw0
> > locally or remotely with -p?
> >
> > On Sun, 12 Mar 2006, Jorissen Kevin wrote:
> >
> >> Hi,
> >> I've been seeing similar problems as Michael. The zeroes - and the problem - originate in lapw0.
> >> I've been meaning to send more details, but the machine I've been testing on has crashed, and I'm unable to for the moment.
> >>
> >> kind regards
> >>
> >>
> >> Kevin.
> >>
> >>
> >> Kevin Jorissen
> >>
> >>
> >>
> >> Kevin Jorissen
> >> University of Washington
> >> Dept. of Physics
> >> Box 351560
> >> Seattle, WA-98195-1560
> >> U.S.A.
> >>
> >> phone +1 206 543 3904
> >> fax +1 206 685 0635
> >>
> >> e-mail kevin.jorissen at ua.ac.be
> >> web page http://fraangelico.phys.washington.edu/~jorissen
> >>
> >> ________________________________
> >>
> >> From: wien-bounces at zeus.theochem.tuwien.ac.at on behalf of L. D. Marks
> >> Sent: Sun 3/12/2006 5:24
> >> To: A Mailing list for WIEN2k users
> >> Subject: Re: [Wien] Still problem with CLMSUM
> >>
> >>
> >>
> >> The values in the case.clmval should not be zero. What you sent suggests
> >> that the problem is not in mixer, but somewhere earlier. The case.clmval
> >> files are produced by lapw2 and some related codes, so the next issue
> >> is to determine whether the problem is in lapw2, the related codes or
> >> earlier in lapw1.
> >>
> >> a) Look at all the clmval files, i.e. "grep -e PW *.clmval_* -A 5". Do
> >> these all show zero's for the PW's ? If they don't, this implies a problem
> >> in sumpara which adds them.
> >>
> >> b) Look at case.output2, do the bandranges look reasonable?
> >>
> >> c) Do a "grep -e :CHA *.output2_*", is lapw2 giving you charge?
> >>
> >> d) Look at your case.scf1_X (X=1,2... for as many processors as you used).
> >> Do the eigenvalues look reasonable.
> >>
> >> e) You mentioned something about it working with a smaller GMAX. Can you
> >> run it with a smaller GMAX, and then increase the value to find when/if it
> >> breaks. (Save the calculations before increasing GMAX.) This is quite safe
> >> to do.
> >>
> >> I would suspect that you have a problem related to the very large number
> >> of your plane waves, but have no idea which code and until you narrowed
> >> down more it's hard to help.
> >>
> >> -----------------------------------------------
> >> Laurence Marks
> >> Department of Materials Science and Engineering
> >> MSE Rm 2036 Cook Hall
> >> 2220 N Campus Drive
> >> Northwestern University
> >> Evanston, IL 60201, USA
> >> Tel: (847) 491-3996 Fax: (847) 491-7820
> >> email: L-marks at northwestern dot edu
> >> http://www.numis.northwestern.edu
> >> -----------------------------------------------
> >>
> >> _______________________________________________
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>
> >>
> >>
> >
> > Note: if you have an old email address for me, please note that "nwu" has
> > been changed to "northwestern".
> > -----------------------------------------------
> > Laurence Marks
> > Department of Materials Science and Engineering
> > MSE Rm 2036 Cook Hall
> > 2220 N Campus Drive
> > Northwestern University
> > Evanston, IL 60201, USA
> > Tel: (847) 491-3996 Fax: (847) 491-7820
> > email: L-marks at northwestern dot edu
> > http://www.numis.northwestern.edu
> > -----------------------------------------------
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
> >
>
> Note: if you have an old email address for me, please note that "nwu" has
> been changed to "northwestern".
> -----------------------------------------------
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60201, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> http://www.numis.northwestern.edu
> -----------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
-------------- next part --------------
GeSqrt3BULK in the 111 direction
P LATTICE,NONEQUIV.ATOMS: 511_P1
MODE OF CALC=RELA unit=bohr
13.096346 13.096346 80.561089 90.000000 90.000000120.000000
ATOM -1: X=0.00051094 Y=0.00082217 Z=0.77156386
MULT= 1 ISPLIT= 8
Ge1 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.00702271 Y=0.00803406 Z=0.54086217
MULT= 1 ISPLIT= 8
Ge2 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
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ATOM -3: X=0.33265266 Y=0.66704157 Z=0.98383757
MULT= 1 ISPLIT= 8
H 2 NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -4: X=0.33368462 Y=0.66739539 Z=0.77119476
MULT= 1 ISPLIT= 8
Ge3 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -5: X=0.34055635 Y=0.67464963 Z=0.53471298
MULT= 1 ISPLIT= 8
Ge4 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -6: X=0.66663609 Y=0.33308298 Z=0.98416229
MULT= 1 ISPLIT= 8
H 3 NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -7: X=0.66726676 Y=0.33415399 Z=0.77130060
MULT= 1 ISPLIT= 8
Ge5 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -8: X=0.67413495 Y=0.34176032 Z=0.53485652
MULT= 1 ISPLIT= 8
Ge6 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -9: X=0.33329742 Y=0.66698168 Z=0.94760708
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -10: X=0.33439436 Y=0.66819002 Z=0.71286336
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -11: X=0.34394338 Y=0.67816956 Z=0.47579880
MULT= 1 ISPLIT= 8
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -12: X=0.66670409 Y=0.33359537 Z=0.94678924
MULT= 1 ISPLIT= 8
Ge10 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -13: X=0.66793450 Y=0.33488116 Z=0.71290341
MULT= 1 ISPLIT= 8
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -14: X=0.67721346 Y=0.34543562 Z=0.47586958
MULT= 1 ISPLIT= 8
Ge12 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
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ATOM -15: X=0.33328275 Y=0.00089113 Z=0.92775033
MULT= 1 ISPLIT= 8
Ge13 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -16: X=0.33388159 Y=0.00203686 Z=0.69302658
MULT= 1 ISPLIT= 8
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -17: X=0.32696654 Y=0.01200095 Z=0.45824939
MULT= 1 ISPLIT= 8
Ge15 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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MULT= 1 ISPLIT= 8
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -19: X=0.66913242 Y=0.66949292 Z=0.69301407
MULT= 1 ISPLIT= 8
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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MULT= 1 ISPLIT= 8
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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MULT= 1 ISPLIT= 8
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -22: X=0.00132463 Y=0.33398342 Z=0.69293167
MULT= 1 ISPLIT= 8
Ge20 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -23: X=0.01026377 Y=0.32840039 Z=0.45807967
MULT= 1 ISPLIT= 8
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -24: X=0.33308666 Y=0.00039363 Z=0.86978483
MULT= 1 ISPLIT= 8
Ge22 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -25: X=0.33442548 Y=0.00373136 Z=0.63475045
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -26: X=0.22800226 Y=0.01331062 Z=0.40111881
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -27: X=0.66693215 Y=0.66719437 Z=0.86982884
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Ge25 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -29: X=0.80324352 Y=0.80432979 Z=0.40073844
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ATOM -30: X=0.99988298 Y=0.33334783 Z=0.86978551
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -32: X=0.01152744 Y=0.22904939 Z=0.40096861
MULT= 1 ISPLIT= 8
Ge30 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -34: X=0.00343254 Y=0.66748331 Z=0.61475302
MULT= 1 ISPLIT= 8
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -35: X=0.66650057 Y=0.00041192 Z=0.84972894
MULT= 1 ISPLIT= 8
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -36: X=0.66672512 Y=0.00377500 Z=0.61474925
MULT= 1 ISPLIT= 8
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -37: X=0.33368824 Y=0.33403220 Z=0.84972767
MULT= 1 ISPLIT= 8
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -38: X=0.34013752 Y=0.34070422 Z=0.61477247
MULT= 1 ISPLIT= 8
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -39: X=0.00032332 Y=0.66691927 Z=0.79148544
MULT= 1 ISPLIT= 8
Ge40 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -40: X=0.00704339 Y=0.66793757 Z=0.55657028
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ATOM -41: X=0.58624993 Y=0.01620524 Z=0.38619240
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ATOM -42: X=0.66651055 Y=0.00044424 Z=0.79148103
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ATOM -44: X=0.01514407 Y=0.58805480 Z=0.38612315
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ATOM -46: X=0.34674531 Y=0.34763106 Z=0.55659409
MULT= 1 ISPLIT= 8
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -47: X=0.44519085 Y=0.44749349 Z=0.39745067
MULT= 1 ISPLIT= 8
Li3 NPT= 781 R0=0.00005000 RMT= 2.2800 Z: 3.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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ATOM -48: X=0.00061472 Y=0.00100486 Z=0.98433102
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H 3 NPT= 781 R0=0.00050000 RMT= 1.0000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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MULT= 1 ISPLIT= 8
Ge46 NPT= 781 R0=0.00050000 RMT= 1.8500 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -50: X=0.00129047 Y=0.00165228 Z=0.71335804
MULT= 1 ISPLIT= 8
Ge47 NPT= 781 R0=0.00050000 RMT= 1.8500 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
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ATOM -51: X=0.00018945 Y=0.00051384 Z=0.94697873
MULT= 1 ISPLIT= 8
Ge48 NPT= 781 R0=0.00050000 RMT= 1.8500 Z: 32.0
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 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
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