[Wien] mbj scf error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Feb 26 12:17:01 CET 2013
As I said:
First you have to "restore_lapw" the PBE calculation and run at least
ONE cycle using PBE.
Then switch to mBJ and do one cycle (-i 1). Do you get NaNs ? does it
run through ? What is :DIS in case.scf ?
It could be that due to the vaccum region, grad rho/rho is unphysical,
then do a bulk graphite calculation and use the case.grr file from there
(removing case.in0_grr).
....
> there is in the grapphane.output0 NaNs. why? what should I do?
> summary of graphane.output0:
> XC-potentials inside spheres (XCPOT1)
> Gauss-Legendre grid of 14 x 27
> INDEX V-XC FIT DIFFERENCE
> 1 NaN NaN NaN
> 2 NaN NaN NaN
> 4 NaN NaN NaN
> ...
> 378 NaN NaN NaN
> ATOM 1 AT RMT: SIGMA OF V-XC FIT: NaN
> ATOM 1 LARGEST SIGMA AT R( 2)= 0.000 and MAX DIFF: 0.00000E+00
> 0.00000E+00
> Gauss-Legendre grid of 14 x 27
> INDEX V-XC FIT DIFFERENCE
> 1 NaN NaN NaN
> 2 NaN NaN NaN
> ....
> 378 NaN NaN NaN
> ATOM 2 AT RMT: SIGMA OF V-XC FIT: NaN
> ATOM 2 LARGEST SIGMA AT R( 2)= 0.000 and MAX DIFF: 0.00000E+00
> 0.00000E+00
>
> SELECTED FOURIERCOEFF. OF V-XC
> 0 0 0 NaN 0.00000E+00 NaN 0.00000E+00
> 0 0 1 NaN NaN NaN NaN
> 0 0 2 NaN NaN NaN NaN
> ....
> 0 0191 NaN NaN NaN NaN
> v-mean, v0,u0 (NaN,NaN) (NaN,NaN)
> (552.845591947925,0.000000000000000E+000)
> (NaN,0.000000000000000E+000)
> 1
> ------------------------------
> T O T A L E N E R G Y
> 1. DENSITY-POTENTIAL INTEGRALS (H)
> SPHERE= 1 C
> L= 0 : NaN SPHERE CHARGE
> ....
> L= 6 : NaN SPHERE CHARGE
> TOTAL= NaN
> SPHERE= 2 C
>
> L= 0 : NaN SPHERE CHARGE
> . ...
> L= 6 : NaN SPHERE CHARGE
> TOTAL= NaN
> SPHERE= 3 H
>
> L= 0 : NaN SPHERE CHARGE
> L= 1 : NaN SPHERE CHARGE
> ...
> L= 6 : NaN SPHERE CHARGE
> TOTAL= NaN
> SPHERE= 4 H
> L= 0 : NaN SPHERE CHARGE
> L= 1 : NaN SPHERE CHARGE
> ...
> L= 6 : NaN SPHERE CHARGE
> TOTAL= NaN
> PLANE WAVE CONTRIBUTION
>
> TOTAL= NaN
> 2. CONSTANT TERMS (H)
> SPHERE 1 C = -8.212096
> SPHERE 2 H = -0.451525
>
> --------------------------------------------------------------------------------
>
> TOTAL VALUE = NaN (H)
> :DEN : DENSITY INTEGRAL = NaN (Ry)
> ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.17793 -1.77017
> ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
> :VZERO:v0,v0c,v0x NaN 0.17793 NaN v5,v5c,v5x NaN
> -1.77017 NaN
> :VZERY:v0,v0c,v0x NaN 0.00000 NaN v5,v5c,v5x NaN
> 0.00000 NaN
> :VZERX:v0,v0c,v0x NaN 0.35728 NaN v5,v5c,v5x NaN
> -0.11638 NaN
>
>
>
> ------------------------------------------------------------------------
> *From:* Peter Blaha <pblaha at theochem.tuwien.ac.at>
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Tuesday, February 26, 2013 11:01 AM
> *Subject:* Re: [Wien] mbj scf error
>
> Have you tried another (simple) case, like Si, .... ?
>
> Do again a PBE calculation until self-consistency. Once there is a
> problem with mBJ, one cannot easily recover since the mBJ potential
> depends on the potential of the previous iteration.
>
> Change mixing in case.inm to PRATT with mixing 0.03 for about 15
> iterations. Then switch to MSR1. (I should note, that the newest (net
> yet released) version of mixer seems to handle also mBJ pretty well in
> MSR1).
>
> An if a problem occurs, we need more info. Don't rerun it 5 times. As
> mentioned before, with mBJ this will not work but make things worse. The
> failure in lapw1 is usually only a follow up problem with roots
> somewhere before.
>
> Check case.output0. Are there NaNs ?
>
>
> Am 26.02.2013 07:43, schrieb Hajar Nejati:
> > hi dear ali
> > I use wien12.
> > I could not solve my problem up to now.
> > can you help me, please?
> >
> >
> > ------------------------------------------------------------------------
> > *From:* ali ghafari <aaghafari at yahoo.com <mailto:aaghafari at yahoo.com>>
> > *To:* A Mailing list for WIEN2k users
> <wien at zeus.theochem.tuwien.ac.at <mailto:wien at zeus.theochem.tuwien.ac.at>>
> > *Sent:* Monday, February 25, 2013 11:10 PM
> > *Subject:* Re: [Wien] mbj scf error
> >
> > Which version of Wien2k you are using?
> >
> > Ali
> >
> > ------------------------------------------------------------------------
> > *From:* Hajar Nejati <hajar.nejatipoor at yahoo.com
> <mailto:hajar.nejatipoor at yahoo.com>>
> > *To:* A Mailing list for WIEN2k users
> <wien at zeus.theochem.tuwien.ac.at <mailto:wien at zeus.theochem.tuwien.ac.at>>
> > *Sent:* Monday, February 25, 2013 12:46 PM
> > *Subject:* Re: [Wien] mbj scf error
> >
> > Thank you very much dear Gavin.
> >
> > ------------------------------------------------------------------------
> > *From:* Gavin Abo <gsabo at crimson.ua.edu <mailto:gsabo at crimson.ua.edu>>
> > *To:* A Mailing list for WIEN2k users
> <wien at zeus.theochem.tuwien.ac.at <mailto:wien at zeus.theochem.tuwien.ac.at>>
> > *Sent:* Sunday, February 24, 2013 2:52 PM
> > *Subject:* Re: [Wien] mbj scf error
> >
> > These old posts might be helpful:
> >
> > http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012700.html
> > http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012789.html
> >
> > On 2/24/2013 4:04 AM, Hajar Nejati wrote:
> >> dear hossein
> >> I calculate scf without parallel calculations, but the error repeat.
> >> lapw1.error :
> >> Error in LAPW1
> >> Cholesky INFO = 1
> >> 'SECLR4' - POTRF (Scalapack/LAPACK) failed.
> >>
> >>
> >> ------------------------------------------------------------------------
> >> *From:* hossien rahnama <h_rahnamay at yahoo.com
> <mailto:h_rahnamay at yahoo.com>>
> >> <mailto:h_rahnamay at yahoo.com <mailto:h_rahnamay at yahoo.com>>
> >> *To:* A Mailing list for WIEN2k users
> >> <wien at zeus.theochem.tuwien.ac.at
> <mailto:wien at zeus.theochem.tuwien.ac.at>>
> >> <mailto:wien at zeus.theochem.tuwien.ac.at
> <mailto:wien at zeus.theochem.tuwien.ac.at>>
> >> *Sent:* Sunday, February 24, 2013 1:28 PM
> >> *Subject:* Re: [Wien] mbj scf error
> >>
> >> Dear Hajar,
> >> Please try without parallelcalculations.
> >>
> >> Dr. H.A.Rahnamaye Aliabad,
> >> Assistant Professor,
> >> Department of physics,Hakim Sabzevari University,
> >> Sabzevar,Iran
> >> Tel:+98-571-4003155
> >> Fax:+98-571-4411161
> >> Academic email:rahnama at sttu.ac.ir <mailto:rahnama at sttu.ac.ir>
> <mailto:email:rahnama at sttu.ac.ir <mailto:rahnama at sttu.ac.ir>>
> >> *From:* Hajar Nejati <hajar.nejatipoor at yahoo.com
> <mailto:hajar.nejatipoor at yahoo.com>>
> >> <mailto:hajar.nejatipoor at yahoo.com <mailto:hajar.nejatipoor at yahoo.com>>
> >> *To:* wien2k (for send question) <wien at zeus.theochem.tuwien.ac.at
> <mailto:wien at zeus.theochem.tuwien.ac.at>>
> >> <mailto:wien at zeus.theochem.tuwien.ac.at
> <mailto:wien at zeus.theochem.tuwien.ac.at>>
> >> *Sent:* Sunday, February 24, 2013 1:14 PM
> >> *Subject:* [Wien] mbj scf error
> >>
> >> dear all wien users
> >> I want to calculate band structure of graphane using mbj method for
> >> XC-potential.
> >> At first, I copy case.inm_vresp in my directory(to
> >> graphane.inm_vresp), then i edit graphane.in0 (change NR2V to R2V) and
> >> run single cycle.
> >> I run a scf (run_lapw -p -ec 0.0001), after edition of graphane.in0
> >> [option xc(default=13) to 28] and graphane.in0_grr [option xc to 50].
> >> this error appear after one or two cycle and the scf stoped:
> >> LAPW0 END
> >> LAPW0 END
> >> SECLR4 - Error
> >> SECLR4 - Error
> >> SECLR4 - Error
> >> SECLR4 - Error
> >> SECLR4 - Error
> >> SECLR4 - Error
> >> SECLR4 - Error
> >> SECLR4 - Error
> >> SECLR4 - Error
> >> SECLR4 - Error
> >> ...
> >> please help me about this error.
> >> hajar nejati
> >>
> >
> >
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>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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