[Wien] mbj scf error
Hajar Nejati
hajar.nejatipoor at yahoo.com
Tue Feb 26 08:55:34 CET 2013
________________________________
From: Hajar Nejati <hajar.nejatipoor at yahoo.com>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, February 26, 2013 11:17 AM
Subject: Re: [Wien] mbj scf error
dear Dr. Blaha
I do mbj calculations for other case (GeO2) without problem.
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>
> *To:* A Mailing list for WIEN2k users <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>
> *To:* A Mailing list for WIEN2k users <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>
> *To:* A Mailing list for WIEN2k users <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>
>> *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 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:email:rahnama at sttu.ac.ir>
>> *From:* Hajar Nejati <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>
>> *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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