[Wien] DOS for -eece or -orb
Dear Prof. Blaha, After running "runsp_lapw -i 100 -ec 0.0001 -eece -so -p", I tried to compute the DOS using "x lapw2 -c -up/dn -so -p -eece -qtl" but the case.qtlup/dn is empty. How do I go about it. Also for a "runsp_lapw -i 100 -ec 0.0001 -orb -so -p" what will be the command line to obtain case.qtlup/dn? Thanks -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080717/4dbef8dc/attachment.html
[Wien] lapw1 error
Dear user, SCF stops at lapw1 of the first or second cycle for larger jobs, but it always runs well for small jobs. I am running a calculation for a unitcell having 12 atoms. Fe2Ti system space group=194 RMT=2.0 for Fe and Ti Gmax=14 RKmax=9 k.point=5000 1. I am using standalone workstation without quene. 2. Memory allocated for me is 2GB 3. Wien2k_08.2 version 4. no detailed information in the error file, just says" error in lapw1" 5. In dayfile, it mentions lapw1.def failed . I had gone through the mailing list. 1. I checked the memory space allocation It was already set to unlimted 2. I tried with setting OMP-NUM-THREAD=1 Still i am facing the same problem. Any suggestion will be appreciated Thanks in advance Regards, santhy jaiker Regards, Santhy Jaiker Research Scholar Materials Thermodynamics Lab Department of Metallurgical and Materials Engineering Indian Institute of Technology Madras Chennai - 600 036 India Tel: 91-044-22575763 ** A truly happy person is one who can enjoy the scenery on a detour ** - From Chandigarh to Chennai - find friends all over India. Click here. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080716/2536fcfa/attachment.html
[Wien] analysis and optimize.job
Hallo Peter,
I just realized that the analysis of the total magnetic moments is not shown as
graph,
the reason is that it is printed on the screen but MMTOT is not written to the
file analyse.out
(concerns the latest version, it was ok in older versions but I do not know
from which version this appeared.
about the structure after doing a volume optimization:
I think that one usually does not use the last volume of the series for
refinement of an optimization.
Usually I do some rough steps and then put some finer steps if needed, starting
with the initial structure,
therfore the end of my optimization.job usually looks like:
save_lapw ${i}
cp case.scfm $i.scfm
#save_lapw -f -d XXX $i
end
rm case.struct
cp case_initial.struct case.struct
It would be nice if the script could include that lines at least in a #
commented version.
I also use cp case.scfm $i.scfm that is helpful in particular for magnetic
systems, as large scf files
need some time to be loaded if one has a slow internet connection.
I realized also some effects using charge extrapolation.
It might lead to the fact that one stays in the wrong energy minimum.
I found different minima and magnetic states ifusing charge extrapolation
compared to
the the scratch version using dstart.
The result of the charge extrapolation was also different if going from small
to large volumes
or from large to small volumes. (In one case the latter missed completely the
energy minimum).
This might be something very peculiar and in many cases there is no difference,
but one should take care about the results.
Ciao
Gerhard
[Wien] lapw1 error
You need to do some more investigation before anyone can help you. 1) Look at the relevant case.output1 file. Does it contain more information as to what the error was? Where does it stop? 2) Look at the standard output. One way to do this is to run "x lapw1" at the terminal and see what it says. (If you are running parallel you may need to look at case.output1_1 and use x lapw1 -p .) On Wed, Jul 16, 2008 at 7:08 AM, Santhy Jaiker wrote: > Dear user, > SCF stops at lapw1 of the first or second cycle for larger jobs, but it > always > runs well for small jobs. I am running a calculation for a unitcell having > 12 atoms. > Fe2Ti system space group=194 RMT=2.0 for Fe and Ti Gmax=14 RKmax=9 > k.point=5000 > > > 1. I am using standalone workstation without quene. > 2. Memory allocated for me is 2GB > 3. Wien2k_08.2 version > 4. no detailed information in the error file, just says" error in lapw1" > 5. In dayfile, it mentions lapw1.def failed > . > > I had gone through the mailing list. > > 1. I checked the memory space allocation > It was already set to unlimted > 2. I tried with setting OMP-NUM-THREAD=1 > > Still i am facing the same problem. > > Any suggestion will be appreciated > > Thanks in advance > > Regards, > santhy > jaiker > > > > > > Regards, > Santhy Jaiker > > Research Scholar > Materials Thermodynamics Lab > Department of Metallurgical and Materials Engineering > Indian Institute of Technology Madras > Chennai - 600 036 > India > Tel: 91-044-22575763 > ** > A truly happy person is one > who can enjoy the scenery on a detour > ** > > > From Chandigarh to Chennai - find friends all over India. Click here. > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Commission on Electron Diffraction of IUCR www.numis.northwestern.edu/IUCR_CED
