[Wien] WIEN2K_O5
gcabeza at criba.edu.ar
gcabeza at criba.edu.ar
Sun Apr 3 21:23:16 CEST 2005
Dear Wien-users:
I have downloaded the WIEN2k_05.2 version on a PIV (3.4 Ghz and 2 Gb RAM -
Fedora core 3). I compiled it without errors using Intel' s compiler (ifc 8.1)
and library (mkl 7.2).
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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