[Wien] info for Kevin Jorissen for problem in tetra

[SENAPATI, Laxmidhar]

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.


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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