[Wien] program stops after few scf cycles
AJAY SINGH VERMA
ajay_phy at hotmail.com
Thu May 10 13:29:24 CEST 2012
sir,
I started with run_lapw showing L2main - QTL-B Error
error as per the older post i removed a line for the corresponding atom from case.in1c and rerun and again got the same error for the other atom and again i delete a line corresponding to dat from .in1c file...again reruning give me now
LAPW0 END
LAPW1 - Error
and lapw1.error gives
Error in LAPW1
'INILPW' - Invalid k-point file on unit 0
'LAPW1' - INILPW aborted unsuccessfully.
the above error.
> Date: Thu, 10 May 2012 10:40:44 +0200
> From: pblaha at theochem.tuwien.ac.at
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] program stops after few scf cycles
>
> Why are you using RKMAX=9 ??? This is eventually a good idea at the VERY END, to check
> your final results, but certainly NOT at the BEGINNING.
>
> Maybe you ran out of memory on a small computer ???
>
> What happens if you restart with another run_lapw ???
>
> Am 10.05.2012 10:28, schrieb AJAY SINGH VERMA:
> > Please provide more information:
> > * What RKMAX
> > 9
> > * What k-points
> > 100
> > * What case.in1c
> > WFFIL EF=.43459 (WFFIL, WFPRI, ENFIL, SUPWF)
> > 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> > 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> > 2 -2.10 0.002 CONT 1
> > 2 0.30 0.000 CONT 1
> > 0 0.30 0.000 CONT 1
> > 1 0.30 0.000 CONT 1
> > 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> > 2 -2.66 0.002 CONT 1
> > 2 0.30 0.000 CONT 1
> > 0 -0.76 0.002 CONT 1
> > 0 0.30 0.000 CONT 1
> > 1 0.30 0.000 CONT 1
> > 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> > 2 -1.09 0.002 CONT 1
> > 2 0.30 0.000 CONT 1
> > 0 0.30 0.000 CONT 1
> > 1 0.30 0.000 CONT 1
> > K-VECTORS FROM UNIT:4 -9.0 2.5 114 red emin/emax/nband
> >
> > * What error in LAPW2 (QTL-B?)
> > "Error in LAPW2"
> >
> >
> >
> > > Date: Mon, 7 May 2012 06:35:49 -0500
> > > From: L-marks at northwestern.edu
> > > To: wien at zeus.theochem.tuwien.ac.at
> > > Subject: Re: [Wien] program stops after few scf cycles
> > >
> > > Please provide more information:
> > > * What RKMAX
> > > * What k-points
> > > * What case.in1c
> > > * What error in LAPW2 (QTL-B?)
> > >
> > > On Mon, May 7, 2012 at 6:21 AM, AJAY SINGH VERMA <ajay_phy at hotmail.com> wrote:
> > > > respected users,
> > > > the scf cycle terminates itself after 5th iteration leaving LAPW2 file error
> > > > below is my .struct file..Plz help.
> > > > thanks
> > > > A.S.Verma
> > > >
> > > >
> > > >
> > > > B LATTICE,NONEQUIV.ATOMS: 3 122
> > > > I-42d
> > > > MODE OF
> > > > CALC=RELA
> > > > 10.754000 10.754000 21.413000 90.000000 90.000000
> > > > 90.000000
> > > > ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> > > > MULT= 2 ISPLIT=-2
> > > > -1: X=0.50000000 Y=0.00000000 Z=0.75000000
> > > > Sb1 NPT= 781 R0=0.00001000 RMT= 2.47000
> > > > Z:51.00
> > > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> > > > 0.0000000 1.0000000 0.0000000
> > > > 0.0000000 0.0000000 1.0000000
> > > > ATOM -2: X=0.50000000 Y=0.50000000 Z=0.00000000
> > > > MULT= 2 ISPLIT=-2
> > > > -2: X=0.00000000 Y=0.50000000 Z=0.75000000
> > > > As1 NPT= 781 R0=0.00005000 RMT= 2.22000
> > > > Z:33.00
> > > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> > > > 0.0000000 1.0000000 0.0000000
> > > > 0.0000000 0.0000000 1.0000000
> > > > ATOM -3: X=0.22620000 Y=0.25000000 Z=0.62500000
> > > > MULT= 4 ISPLIT= 8
> > > > -3: X=0.77380000 Y=0.75000000 Z=0.62500000
> > > > -3: X=0.25000000 Y=0.77380000 Z=0.37500000
> > > > -3: X=0.75000000 Y=0.22620000 Z=0.37500000
> > > > Ga1 NPT= 781 R0=0.00005000 RMT= 2.00000
> > > > Z:31.00
> > > > LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> > > > 1.0000000 0.0000000 0.0000000
> > > > 0.0000000 1.0000000 0.0000000
> > > > 8 NUMBER OF SYMMETRY OPERATIONS
> > > > 1 0 0 0.00000000
> > > > 0 1 0 0.00000000
> > > > 0 0 1 0.00000000
> > > > 1
> > > > -1 0 0 0.00000000
> > > > 0-1 0 0.00000000
> > > > 0 0 1 0.00000000
> > > > 2
> > > > 0 1 0 0.00000000
> > > > -1 0 0 0.00000000
> > > > 0 0-1 0.00000000
> > > > 3
> > > > 0-1 0 0.00000000
> > > > 1 0 0 0.00000000
> > > > 0 0-1 0.00000000
> > > > 4
> > > > -1 0 0 0.50000000
> > > > 0 1 0 0.00000000
> > > > 0 0-1 0.75000000
> > > > 5
> > > > 1 0 0 0.50000000
> > > > 0-1 0 0.00000000
> > > > 0 0-1 0.75000000
> > > > 6
> > > > 0-1 0 0.50000000
> > > > -1 0 0 0.00000000
> > > > 0 0 1 0.75000000
> > > > 7
> > > > 0 1 0 0.50000000
> > > > 1 0 0 0.00000000
> > > > 0 0 1 0.75000000
> > > > 8
> > >
> > >
> > >
> > > --
> > > Professor Laurence Marks
> > > Department of Materials Science and Engineering
> > > Northwestern University
> > > www.numis.northwestern.edu 1-847-491-3996
> > > "Research is to see what everybody else has seen, and to think what
> > > nobody else has thought"
> > > Albert Szent-Gyorgi
> > > _______________________________________________
> > > Wien mailing list
> > > Wien at zeus.theochem.tuwien.ac.at
> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
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>
> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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