[Wien] Re: info for Kevin Jorissen for problem in tetra

SENAPATI, Laxmidhar senapl at berkeley.edu
Tue Feb 22 23:32:44 CET 2005


Hi,
     I think i have problem to find tetra for spin polarised case. Though I wrote last time only 
with spin  orbit case, I rechecked it again. It is problem with spin polarised case . I get "STOP 
 LEGAL END TETRA" when I run x tetra -up.

There is no problem getting tetra for TiC case.

Thanks
Lax

On Tue, 22 Feb 2005 12:14:41 -0800
  "SENAPATI, Laxmidhar" <senapl at berkeley.edu> wrote:
> Hi
>  The content of the  file fccni.outputtup is given at the end.  Well about spin orbit coupling, 
> it has to taken in Ni, Co and other d orbitals atoms I supposed. I have case. qtlup and  it has 
>nonzero number and i have copied few line from that file below.
> 
> 
> This is a multi-part message in MIME format.
> 
> ------_=_NextPart_001_01C518DD.F5EFB7D5
> Content-Type: text/plain;
> 	charset="iso-8859-1"
> Content-Transfer-Encoding: quoted-printable
> 
> Hello,
> =20
> do you have valid qtl-files (i.e., a case.qtlup and case.qtldn which are =
> nonzero and contain data for the required energy range) ?
> Is there any useful information in case.outputt (the output file =
> generated by tetra)?
> =20
> As an aside : I think the relativistic LO is meant for heavier elements =
> than Ni ?
> =20
> good luck,
> =20
> =20
> Kevin Jorissen
> 
> From fccni.outputtup
>  
> "Title
> 
>  IAV                         :  0
>  NPRINT                      :  1
>   6 CASES FOR DOS            :  ATOM   L
>  CASE 1 :   ATOM NUMBER  0   COLUMN READ  0   DOSTYPE=total
>  CASE 2 :   ATOM NUMBER  1   COLUMN READ  2   DOSTYPE=Atom1
>  CASE 3 :   ATOM NUMBER  1   COLUMN READ  3   DOSTYPE=Atom1
>  CASE 4 :   ATOM NUMBER  1   COLUMN READ  4   DOSTYPE=Atom1
>  CASE 5 :   ATOM NUMBER  1   COLUMN READ  5   DOSTYPE=Atom1
>  CASE 6 :   ATOM NUMBER  1   COLUMN READ  6   DOSTYPE=atom1
> 
>  cc Ni
>  LATTICE CONST.= 6.70000 6.70000 6.70000   FERMI ENERGY=   0.48264
>    39 < NMAT <   52   SPIN=2   NATO= 2
>  JATOM  1  MULT= 1  ISPLIT= 2  tot,0,1,2,D-eg,D-t2g,3
>  BAND LIMITS OF BAND  1 ARE  -4.19937  -4.18421
>  BAND LIMITS OF BAND  2 ARE  -4.19391  -4.18421
>  BAND LIMITS OF BAND  3 ARE  -4.19003  -4.18421
>  BAND LIMITS OF BAND  4 ARE  -0.17663   0.21961
>  BAND LIMITS OF BAND  5 ARE   0.17996   0.31310
>  BAND LIMITS OF BAND  6 ARE   0.26856   0.44104
>  BAND LIMITS OF BAND  7 ARE   0.30846   0.44902
>  BAND LIMITS OF BAND  8 ARE   0.35263   0.44999
>  BAND LIMITS OF BAND  9 ARE   0.38922   0.93355
>   EMAX reduced due to lower HIGHEST BAND-minimum
>  EMIN, DE, EMAX              :  -0.50000   0.00200   0.38922
> 
>   EMIN=  -0.50000 EMAX=   0.38922 EFACTR=    499.99996948 ESTEP =   0.00200
>  ENERGY BAND    1 THROUGH    9 ENERGY CHANNEL:    1   TO  445
>  NUMBER OF K-POINTS: 47
>  NUMBER OF TETRAHEDRONS: 148
> # Title
> #EF=   0.48264     NDOS= 6     NENRG=  445    Gaussian bradening: 0.00300
>  NUMBER OF ELECTRONS UP TO EF         :    0.0000
> 
>  DOS in states/Ry/spin
> # ENERGY      0 total            1 Atom1            1 Atom1            1 Atom1
>           1 Atom1            1 atom1
>  smearing 1 0.3989422619 2.000000000
>  smearing 1 0.3989422619 2.000000000
>  smearing 1 0.3989422619 2.000000000
>  smearing 1 0.3989422619 2.000000000
>  smearing 1 0.3989422619 2.000000000
>  smearing 1 0.3989422619 2.000000000
>  -0.50000     0.00   0.0000     0.00   0.0000     0.00   0.0000     0.00   0.000
>  BAND LIMITS OF BAND  8 ARE   0.35263   0.44999
>  BAND LIMITS OF BAND  9 ARE   0.38922   0.93355
>   EMAX reduced due to lower HIGHEST BAND-minimum
>  EMIN, DE, EMAX              :  -0.50000   0.00200   0.38922
> 
>   EMIN=  -0.50000 EMAX=   0.38922 EFACTR=    499.99996948 ESTEP =   0.00200
>  ENERGY BAND    1 THROUGH    9 ENERGY CHANNEL:    1   TO  445
>  NUMBER OF K-POINTS: 47
>  NUMBER OF TETRAHEDRONS: 148
> # Title
> #EF=   0.48264     NDOS= 6     NENRG=  445    Gaussian bradening: 0.00300
>  NUMBER OF ELECTRONS UP TO EF         :    0.0000
> 
>  DOS in states/Ry/spin
> # ENERGY      0 total            1 Atom1            1 Atom1            1 Atom1
>           1 Atom1            1 atom1
>  smearing 1 0.3989422619 2.000000000
>  smearing 1 0.3989422619 2.000000000
>  smearing 1 0.3989422619 2.000000000
>  smearing 1 0.3989422619 2.000000000
>  smearing 1 0.3989422619 2.000000000
>  smearing 1 0.3989422619 2.000000000
> ......."
> 
> From file fccni.qtlup
> "
>Fcc Ni
> 
>  LATTICE CONST.=  6.7000  6.7000  6.7000   FERMI ENERGY=   0.48264
>    39 < NMAT <   52   SPIN=2   NATO= 1      SO 0
>  JATOM  1  MULT= 1  ISPLIT= 2  tot,0,1,2,D-eg,D-t2g,3
>  BAND:   1
>   -4.18421  1 0.99962    0.00000 0.99958 0.00000 0.00000 0.00000 0.00001
>   -4.18421  2 0.00038
>   -4.18568  1 0.99944    0.00005 0.99934 0.00002 0.00000 0.00002 0.00001
>   -4.18568  2 0.00056"
> 
> Laxmidhar Senapati
> Post Doctoral Fellow
> 406 Latimer Hall#1460
> University of California at Berkeley
> Department of Chemistry and Pitzer Center for Theoretical Chemistry
> Berkeley, CA 94720
> Phone: 510-643-1659
> email: senapl at berkeley.edu
>           senapl at holmium.cchem.berkeley.edu

Laxmidhar Senapati
Post Doctoral Fellow
406 Latimer Hall#1460
University of California at Berkeley
Department of Chemistry and Pitzer Center for Theoretical Chemistry
Berkeley, CA 94720
Phone: 510-643-1659
email: senapl at berkeley.edu
           senapl at holmium.cchem.berkeley.edu




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