Search found 4 matches
- Wed Oct 17, 2012 2:18 pm
- Forum: Ground state
- Topic: partial dos print error
- Replies: 1
- Views: 2707
Re: partial dos print error
This seems not to be an error. Some of my calculations of DOS with the same behaviour had been completed successfully.
- Wed Jul 07, 2010 12:19 pm
- Forum: Ground state
- Topic: Problem with nshiftk and shiftk
- Replies: 2
- Views: 3066
Problem with nshiftk and shiftk
Hello dear abiniters! Sorry for my poor english. From tutorial (abinit/doc_6.0.2/input_variables/varbas.html#shiftk) when we use FCC lattice, the best way to sample k-space is to use nshiftk 4 and shiftk 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 Then, if we write this values in our example.in ...
- Sat Jun 12, 2010 1:37 pm
- Forum: Ground state
- Topic: Size of WF disk file?
- Replies: 2
- Views: 2904
Re: Size of WF disk file?
Thank you! Your patch is working and now WF disk file is positive.
I also try such string: mbdiskwf=(8*2._dp*mpw*nprocwf*sum(nband(1:nkpt*nsppol)))/1024._dp**2 + 0.002_dp and it is working too.
I also try such string: mbdiskwf=(8*2._dp*mpw*nprocwf*sum(nband(1:nkpt*nsppol)))/1024._dp**2 + 0.002_dp and it is working too.
- Fri Jun 11, 2010 2:20 pm
- Forum: Ground state
- Topic: Size of WF disk file?
- Replies: 2
- Views: 2904
Size of WF disk file?
Hello dear Abinitiers. Sorry for my poor english Then nkpt, mpw and mband are rather large, for example 2800, 2110, 24, WF disk file becomes negative = -1973 Mb. This is because nkpt, mpw and mband are integer*4 and during the calculation of WF disk file (mbdiskwf in memory.F90) from them, mbdiskwf ...