[Wien] WIEN2K_O5
Peter Blaha
pblaha at zeus.theochem.tuwien.ac.at
Mon Apr 4 08:42:46 CEST 2005
WIEN2k_05 has a more stringent test of possible ghostbands and thus stops,
so that you are not allowed to make a "bad" calculation.
All you need to do is to change the energy parameter. Have a look into
case.output2. Check for "ghostband" and you will see it happens for a
state at high energy. Search for this energy, and you see that it happens
for a Pt-d state.
Thus what you have to do is to increase the E-parameter in case.in1 for
the d-states (l=2) from 0.3 to eg. 0.7 Ry.
> But when I run a simple system Pt, Ni (1 atom in 0,0,0 - F) I get an error
> message in lapw2:
> " 'l2main' - QTL-B.GT.7., Ghostbands, check scf files".
>
> Nevertheless I haven`t this error when I run the same system with the same
> conditions using WIEN2K_04 (or earlier versions) on the same PC.
> Is this version more “exacting”? The problem is: if I want to run a new system,
> how can to do to know the energy_parameters in *.in1?. I cant’t to use for
> example the S. Cottenier’s recommendations because i can’t to obtain the DOS. I
> can run the calculation using –in1new switch but many times I obtained
> oscillations in DIS: and :ENE:
>
> Example: Pt (USING WIEN2K_05) – run scf with –in1new switch:
>
> ***************************
> Example: Pt (USING WIEN2K_05)
>
> *.struct
> Ptbulk
> F LATTICE,NONEQUIV.ATOMS: 1
> MODE OF CALC=RELA unit=ang
> 7.407729 7.407729 7.407729 90.000000 90.000000 90.000000
> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 2
> Pt NPT= 781 R0=0.00000500 RMT= 2.6000 Z: 78.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 48 NUMBER OF SYMMETRY OPERATIONS
> ***********************
> *.in1 (original)
> WFFIL (WFPRI, SUPWF)
> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 1 0.30 0.000 CONT 1
> 1 -3.53 0.005 STOP 1
> 3 0.30 0.000 CONT 1
> 3 -4.72 0.005 STOP 1
> 2 0.30 0.010 CONT 1
> 0 0.30 0.000 CONT 1
> K-VECTORS FROM UNIT:4 -7.0 1.5 emin/emax window
> **************************
> *.in1new
> WFFIL (WFPRI, SUPWF)
> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> .52704 7 0 global e-param with N other choices, napw
> 0 0.342 0.000 CONT 1
> 0 -6.409 0.000 CONT 1
> 1 0.526 0.000 CONT 1
> 1 -3.042 0.000 CONT 1
> 2 0.588 0.000 CONT 1
> 3 0.605 0.000 CONT 1
> 3 -4.091 0.000 CONT 1
> K-VECTORS FROM UNIT:4 -9.0 1.5 emin/emax window
> **************
> analysis in Pt.scf (showing last 10 / 1 lines)
> --- ENE -----------
> :ENE : ********** TOTAL ENERGY IN Ry = -36892.915899
> :ENE : ********** TOTAL ENERGY IN Ry = -36893.359139
> :ENE : ********** TOTAL ENERGY IN Ry = -36893.177656
> :ENE : ********** TOTAL ENERGY IN Ry = -36893.410804
> :ENE : ********** TOTAL ENERGY IN Ry = -36893.204130
> :ENE : ********** TOTAL ENERGY IN Ry = -36893.388745
> :ENE : ********** TOTAL ENERGY IN Ry = -36893.296781
> :ENE : ********** TOTAL ENERGY IN Ry = -36893.407334
> :ENE : ********** TOTAL ENERGY IN Ry = -36893.324632
> :ENE : ********** TOTAL ENERGY IN Ry = -36893.403251
> --- FER -----------
> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.87789
> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.88667
> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.86429
> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.87303
> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.84992
> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.85116
> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.83514
> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.84213
> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.82704
> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.82713
> --- DIS -----------
> :DIS : CHARGE DISTANCE 0.6204848
> :DIS : CHARGE DISTANCE 0.3891170
> :DIS : CHARGE DISTANCE 0.4550186
> :DIS : CHARGE DISTANCE 0.2646417
> :DIS : CHARGE DISTANCE 0.4041017
> :DIS : CHARGE DISTANCE 0.2403896
> :DIS : CHARGE DISTANCE 0.3031398
> :DIS : CHARGE DISTANCE 0.1610635
> :DIS : CHARGE DISTANCE 0.2621789
> :DIS : CHARGE DISTANCE 0.1525438
>
> I will appreciate any comments,
>
>
>
> Dra. Gabriela F. Cabeza
> Profesora Adjunta - Investigadora del CONICET
> Grupo de Materiales y Sistemas Catalíticos
> Dpto. de Física - Universidad Nacional del Sur
> Avda. Alem 1253, (B8000CPB) Bahía Blanca - Argentina
> tel: 54-291- 4595141- 54-291-4595101, int. 2821
> fax: 54-291-4595142
> e-mail: gcabeza at criba.edu.ar
>
>
>
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P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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