[Pw_forum] example 05 band structure calculation

.. URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080402/78fb92b0/attachment.htm

[Pw_forum] example 05 band structure calculation

On Apr 2, 2008, at 19:20 , sreekar guddeti wrote: > > running the post-processing for band structure/run_example: > line 237: 15828 Segmentation fault (core dumped) > $BANDS_COMMAND < si.bands.in > si.bands.out > [...] Could anyone guide me... if you look for 'segmentation fault' i

[Pw_forum] MPI work via LSF

On Apr 2, 2008, at 16:19 , Charles Chen wrote: > I just followed the direction from ITS service here, submit job > through LSF, eg. > > bsub -q $queue -m $machine -n 4 -o $job.out -r $job.err -a mpichp4 > mpirun -np 4 $BIN_DIR/pw.x -in $job.in > > I have no clue what's wrong when LSF detects o

[Pw_forum] fix lattice constants

rmail/pw_forum/attachments/20080402/d0398353/attachment.htm

[Pw_forum] question pertaining to subroutine regterg

.democritos.it/pipermail/pw_forum/attachments/20080402/705ea27b/attachment.htm

[Pw_forum] is there a tool for the IR curve from .vib.analysis file?

part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080402/a2f5a0a0/attachment.htm

[Pw_forum] fix lattice constants

On Mer, Aprile 2, 2008 13:10, wangjunjie1981_0 wrote: > > Dear All, > I want to fix the lattice parameters to optimize the structure, but i > don't know how to achieve. What should be added in input file. If calculation type is 'relax' than the cell will remain constant, if it is 'vc-relax

[Pw_forum] difference between P63 and P63/mmc space groups

wangjunjie1981_0 wrote: >Recently, i encounter a structure with space group P63,but when i > build this structure by corresponding P63 informations it finds > the space group P63/mmc WHO finds the space group P63/mmc ? > numbers of symmetry operators is changed from 6 to 24 "is change

[Pw_forum] Exceptionally large charge density cut-off

Subhradip Ghosh wrote: > Thanks Paolo. Does that mean one should not use USPP for phonon calcs at > all? I guess it varies from case to case. this is also my guess. For sure it works in some cases, but in other cases USPP (especially those produced by Vanderbilt's code, according to my limited ex

[Pw_forum] phonons by LDA+U

On Wed, Apr 02, 2008 at 10:09:40AM +, Ezad Shojaee wrote: > I have performed an LDA+U calculation for my case, seems to be OK(with a > noticable improvement in the band gap). But when i tried to perform phonon > calculation, it converged to meaningless figures(containing a lot of minus > one

[Pw_forum] MPI work via LSF

Charles Chen wrote: > When I run the examples from the package, e.g. example01 on Si crystal. > The calculation can easily get the LSF overload and I got the warning > message from the admin: > >> Your job on cypress (JobID 114850) is causing the load average to get >> very high again. Whatever

[Pw_forum] phonons by LDA+U

/results.aspx?q=windows+vista&mkt=en-US&form=QBRE -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080402/0fe2aa5a/attachment.htm

[Pw_forum] phonons by LDA+U

sic question! >> > > AFAIK there is no support for LDA+U in the phonon code. > > > -- next part -- A non-text attachment was scrubbed... Name: matteo.vcf Type: text/x-vcard Size: 294 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20080402/e213b433/attachment.vcf