Dear all,
I tried to run a phonon calculation. When launching the ph.x program (after
successfully
completing the previous steps) I obtain the following output:
.............(start of output) .........
Program PHONON v.2.0 starts ...
Today is 16Nov2004 at 11:24:56
Parallel version (MPI)
Number of processors in use: 4
R & G space division: nprocp = 4
Ultrasoft (Vanderbilt) Pseudopotentials
Planes per process (thick) : nr3 = 30 npp = 8 ncplane = 900
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 8 166 3224 8 166 3224 48 502
2 8 167 3225 8 167 3225 48 502
3 7 166 3222 7 166 3222 48 502
4 7 166 3222 7 166 3222 49 501
0 30 665 12893 30 665 12893 193 2007
nbndx = 38 nbnd = 30 natomwfc = 38 npwx = 409
nelec = 41.00 nkb = 71 ngl = 178
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from phq_setup : error # -1
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occupation numbers probably wrong
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from phq_setup : error # -1
occupation numbers probably wrong
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from phq_setup : error # -1
occupation numbers probably wrong
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from phq_setup : error # -1
occupation numbers probably wrong
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(TITLE from input file)
crystal is
bravais-lattice index = 12
lattice parameter (a_0) = 10.2030 a.u.
...
..................(ouput continues further)...............
The subsequent operation seems to go ahead without errors. Can someone tell me
if these
warning messages on occupation numbers imply that the calculation will not give
good phonon
results?
Thanks,
Jose C. Conesa
Instituto de Catalisis y Petroleoquimica, CSIC
Campus de Cantoblanco
28049 Madrid - Spain
Phone Nr. 34-91-5854766
Fax Nr. 34-91-5854760
