[Pw_forum] Problem with examples
Cesar Alberto Cab Cauich
cesar at cuca.mda.cinvestav.mx
Thu Apr 20 20:14:20 CEST 2006
Hi espresso users, I am a new user for this code, I already Work with
siesta, and I want Know about the abilities for cp and pwscf. I compiled
the code without errors in a xeon box 3.2 GHz with intel fortran 9.0 and
mkl 8.0 using "configure" utility.
When I try to run the examples, I obtain this error for al.scf.cg.out:
G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
nbndx = 6 nbnd = 6 natomwfc = 9 npwx = 113
nelec = 3.00 nkb = 4 ngl = 31
Initial potential from superposition of free atoms
starting charge 2.99794, renormalised to 3.00000
Starting wfc are atomic
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from cfts_3 : error # 1
routine called by wrong architecture
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
and for al.band.cg.out:
G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
nbndx = 8 nbnd = 8 natomwfc = 9 npwx = 113
nelec = 3.00 nkb = 4 ngl = 31
Cannot read rho : file not found
Initial potential from superposition of free atoms
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from potinit : error # 1
starting and expected charges differ
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
In resume, there are errors for all .out files .....
Some idea?
Greetings
Cesar Alberto Cab Cauich
PhD Student
Departamento de Fisica Aplicada
Centro de Investigacion y Estudios Avanzados
Merida, Mexico.
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