[Wien] (no subject)
Stefaan Cottenier
Stefaan.Cottenier at UGent.be
Sun Apr 6 11:42:28 CEST 2014
> Thanks for the email, sir i have problem in three struct.file.
> please sir find in attachment.
Your structure files are not valid (coinciding atoms). Before the error
message about case.inst appears, there must have been other error
messages (case.outputsgroup and case.outputs). You'll have to go back to
the start, and examine the way how you constructed those case.struct files.
Stefaan
On 5/04/2014 21:11, kalsoom Khan wrote:
> Dear SIr Stefaan
> I make the new directory and only transferred the struct.file but
> getting the same problem.
> with best regards
> KKHAN
> On Saturday, April 5, 2014 9:07 PM, Stefaan Cottenier
> <Stefaan.Cottenier at UGent.be> wrote:
>
> It is very likely that your case.inst file is not consistent with your
> case.struct. You might have been trying various things in this folder,
> and eventually started init_lapw with an inappropriate case.inst
> present? Delete case.inst, start init_lapw again, and the problem will
> probably have disappeared.
>
> Stefaan
>
>
>
> On 5/04/2014 21:00, kalsoom Khan wrote:
> > Dear All
> > I am doing SCF but i get ths problem in initialization
> >
> > > lstart (20:57:50) SELECT XCPOT:
> > recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
> > 5: LSDA
> > 11: WC-GGA (Wu-Cohen 2006)
> > 19: PBEsol-GGA (Perdew etal. 2008)
> > 13
> > SELECT ENERGY to separate core and valence states:
> > recommended: -6.0 Ry (check how much core charge leaks out of
> MT-sphere)
> > ALTERNATIVELY: specify charge localization
> > (between 0.97 and 1.0) to select core state
> > -9.8
> > LSTART ENDS
> > 0.140u 0.016s 0:06.17 2.4% 0+0k 0+1056io 0pf+0w
> > ERROR !!! nstop,iter,tets,test 362 1 9.999999974752427E-007
> > nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test
> > 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1
> > 9.999999974752427E-007
> > You have to change your atomic configuration in Ce2PdIn8.inst
> > -----> continue with kgen or edit the Ce2PdIn8.inst file and rerun
> > lstart (c/e)
> >
> > Please help me in solving the problem
> > with best regards
> > KKhan
blebleble
H LATTICE,NONEQUIV.ATOMS 11 146 R3
MODE OF CALC=RELA unit=bohr
26.198974 26.198974 17.758512 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 3 ISPLIT=15
-1: X=0.66666667 Y=0.33333333 Z=0.33333333
-1: X=0.33333333 Y=0.66666667 Z=0.66666667
Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.18046000 Y=0.12926000 Z=0.41911000
MULT= 9 ISPLIT=15
-2: X=0.87074000 Y=0.05120000 Z=0.41911000
-2: X=0.94880000 Y=0.81954000 Z=0.41911000
-2: X=0.84712667 Y=0.46259333 Z=0.75244333
-2: X=0.53740667 Y=0.38453333 Z=0.75244333
-2: X=0.61546667 Y=0.15287333 Z=0.75244333
-2: X=0.51379333 Y=0.79592667 Z=0.08577667
-2: X=0.20407333 Y=0.71786667 Z=0.08577667
-2: X=0.28213333 Y=0.48620667 Z=0.08577667
Cd NPT= 781 R0=.000010000 RMT= 2.31 Z: 48.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.18046000 Y=0.12926000 Z=0.41911000
MULT= 9 ISPLIT=15
-3: X=0.87074000 Y=0.05120000 Z=0.41911000
-3: X=0.94880000 Y=0.81954000 Z=0.41911000
-3: X=0.84712667 Y=0.46259333 Z=0.75244333
-3: X=0.53740667 Y=0.38453333 Z=0.75244333
-3: X=0.61546667 Y=0.15287333 Z=0.75244333
-3: X=0.51379333 Y=0.79592667 Z=0.08577667
-3: X=0.20407333 Y=0.71786667 Z=0.08577667
-3: X=0.28213333 Y=0.48620667 Z=0.08577667
Ga NPT= 781 R0=.000050000 RMT= 2.25 Z: 31.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.43252000 Y=0.02238000 Z=0.08193000
MULT= 9 ISPLIT=15
-4: X=0.97762000 Y=0.41014000 Z=0.08193000
-4: X=0.58986000 Y=0.56748000 Z=0.08193000
-4: X=0.09918667 Y=0.35571333 Z=0.41526333
-4: X=0.64428667 Y=0.74347333 Z=0.41526333
-4: X=0.25652667 Y=0.90081333 Z=0.41526333
-4: X=0.76585333 Y=0.68904667 Z=0.74859667
-4: X=0.31095333 Y=0.07680667 Z=0.74859667
-4: X=0.92319333 Y=0.23414667 Z=0.74859667
Cd NPT= 781 R0=.000010000 RMT= 2.31 Z: 48.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.43252000 Y=0.02238000 Z=0.08193000
MULT= 9 ISPLIT=15
-5: X=0.97762000 Y=0.41014000 Z=0.08193000
-5: X=0.58986000 Y=0.56748000 Z=0.08193000
-5: X=0.09918667 Y=0.35571333 Z=0.41526333
-5: X=0.64428667 Y=0.74347333 Z=0.41526333
-5: X=0.25652667 Y=0.90081333 Z=0.41526333
-5: X=0.76585333 Y=0.68904667 Z=0.74859667
-5: X=0.31095333 Y=0.07680667 Z=0.74859667
-5: X=0.92319333 Y=0.23414667 Z=0.74859667
Ga NPT= 781 R0=.000050000 RMT= 2.25 Z: 31.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.35934000 Y=0.25754000 Z=0.07988000
MULT= 9 ISPLIT=15
-6: X=0.74246000 Y=0.10180000 Z=0.07988000
-6: X=0.89820000 Y=0.64066000 Z=0.07988000
-6: X=0.02600667 Y=0.59087333 Z=0.41321333
-6: X=0.40912667 Y=0.43513333 Z=0.41321333
-6: X=0.56486667 Y=0.97399333 Z=0.41321333
-6: X=0.69267333 Y=0.92420667 Z=0.74654667
-6: X=0.07579333 Y=0.76846667 Z=0.74654667
-6: X=0.23153333 Y=0.30732667 Z=0.74654667
Cd NPT= 781 R0=.000010000 RMT= 2.31 Z: 48.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.35934000 Y=0.25754000 Z=0.07988000
MULT= 9 ISPLIT=15
-7: X=0.74246000 Y=0.10180000 Z=0.07988000
-7: X=0.89820000 Y=0.64066000 Z=0.07988000
-7: X=0.02600667 Y=0.59087333 Z=0.41321333
-7: X=0.40912667 Y=0.43513333 Z=0.41321333
-7: X=0.56486667 Y=0.97399333 Z=0.41321333
-7: X=0.69267333 Y=0.92420667 Z=0.74654667
-7: X=0.07579333 Y=0.76846667 Z=0.74654667
-7: X=0.23153333 Y=0.30732667 Z=0.74654667
Ga NPT= 781 R0=.000050000 RMT= 2.25 Z: 31.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.36530000 Y=0.25600000 Z=0.33090000
MULT= 9 ISPLIT=15
-8: X=0.74400000 Y=0.10930000 Z=0.33090000
-8: X=0.89070000 Y=0.63470000 Z=0.33090000
-8: X=0.03196667 Y=0.58933333 Z=0.66423333
-8: X=0.41066667 Y=0.44263333 Z=0.66423333
-8: X=0.55736667 Y=0.96803333 Z=0.66423333
-8: X=0.69863333 Y=0.92266667 Z=0.99756667
-8: X=0.07733333 Y=0.77596667 Z=0.99756667
-8: X=0.22403333 Y=0.30136667 Z=0.99756667
S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.61700000 Y=0.16073000 Z=0.00740000
MULT= 9 ISPLIT=15
-9: X=0.83927000 Y=0.45627000 Z=0.00740000
-9: X=0.54373000 Y=0.38300000 Z=0.00740000
-9: X=0.28366667 Y=0.49406333 Z=0.34073333
-9: X=0.50593667 Y=0.78960333 Z=0.34073333
-9: X=0.21039667 Y=0.71633333 Z=0.34073333
-9: X=0.95033333 Y=0.82739667 Z=0.67406667
-9: X=0.17260333 Y=0.12293667 Z=0.67406667
-9: X=0.87706333 Y=0.04966667 Z=0.67406667
S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.30060000 Y=0.07500000 Z=0.00330000
MULT= 9 ISPLIT=15
-10: X=0.92500000 Y=0.22560000 Z=0.00330000
-10: X=0.77440000 Y=0.69940000 Z=0.00330000
-10: X=0.96726667 Y=0.40833333 Z=0.33663333
-10: X=0.59166667 Y=0.55893333 Z=0.33663333
-10: X=0.44106667 Y=0.03273333 Z=0.33663333
-10: X=0.63393333 Y=0.74166667 Z=0.66996667
-10: X=0.25833333 Y=0.89226667 Z=0.66996667
-10: X=0.10773333 Y=0.36606667 Z=0.66996667
S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.04950000 Y=0.17680000 Z=0.31990000
MULT= 9 ISPLIT=15
-11: X=0.82320000 Y=0.87270000 Z=0.31990000
-11: X=0.12730000 Y=0.95050000 Z=0.31990000
-11: X=0.71616667 Y=0.51013333 Z=0.65323333
-11: X=0.48986667 Y=0.20603333 Z=0.65323333
-11: X=0.79396667 Y=0.28383333 Z=0.65323333
-11: X=0.38283333 Y=0.84346667 Z=0.98656667
-11: X=0.15653333 Y=0.53936667 Z=0.98656667
-11: X=0.46063333 Y=0.61716667 Z=0.98656667
S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS
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