[Wien] problems with plotting the diagrams of DOS, electron density

2012-02-16 Thread Zhou Bing
Dear Prof. Blaha, Many thanks! I will try it again from the beginning without -c and -p flags as you suggested. We will see what happens. Best wishes, Bing You should not have set the -c flag. (( unset the complex calculation flag) And you cannot add -p to lapw2 only (not

[Wien] REG: c/a Optimization

2012-02-16 Thread Fecher, Gerhard
This is probably not given in any outputfile, If you use 5 points for the E v/s c/a plotthe output in the w2web plot c/a window should be something like (note works only for 5 points, but you may reduce to 5 by deleting or renaming the scf files where the points arer too far away from the

[Wien] problems with plotting the diagrams of DOS, electron density using rhoplot without gnuplot

2012-02-16 Thread Peter Blaha
For plotting you need some plotting software. For densities I recommend anyway to use xcrysden Otherwise you need the standard Linux programs gnuplot and ghostview/ghostscript (gv, gs). You can also use plotgenc, which can be found at our unsupported software page, but there you need

[Wien] cannot find EFG

2012-02-16 Thread Peter Blaha
Am 16.02.2012 03:40, schrieb Yundi Quan: Hi, When calculating NiO, I cannot find EFG in case.scf. Is there a reason for that? Yundi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at

[Wien] cannot find EFG

2012-02-16 Thread Peter Blaha
WHen you do a cubic structure (NaCl) there is no EFG for symmetry reasons. Am 16.02.2012 03:40, schrieb Yundi Quan: Hi, When calculating NiO, I cannot find EFG in case.scf. Is there a reason for that? Yundi ___ Wien mailing list Wien at

[Wien] problems with plotting the diagrams of DOS, electron density using rhoplot without gnuplot

2012-02-16 Thread Zhou Bing
Dear Prof. Blaha, Many thanks for clarfying the issue for me! I will check Shanghai Supercomputer Center (SSC)to see there are such standard Linux softwares as gnuplot, ghostview/ghostscript (gv, gs) and plotgenc. SSC is using Linux system. Cheers, Bing For plotting you need some plotting

[Wien] Question about units of bulk modulus B0

2012-02-16 Thread Maxim Rakitin
Dear Prof. Blaha ad WIEN2k users, I've got a question regarding units of bulk modulus B0 - in which units is it measured? I couldn't find it in the UG. Thanks for your reply. -- Best regards, Maxim Rakitin email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru

[Wien] REG: c/a Optimization

2012-02-16 Thread vijaykumar gudelli
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[Wien] Question about units of bulk modulus B0

2012-02-16 Thread t...@theochem.tuwien.ac.at
The units of B0 (printed in case.outputeos) are in GPa. On Thu, 16 Feb 2012, Maxim Rakitin wrote: Dear Prof. Blaha ad WIEN2k users, I've got a question regarding units of bulk modulus B0 - in which units is it measured? I couldn't find it in the UG. Thanks for your reply. -- Best

[Wien] problem regarding PDOS

2012-02-16 Thread Pooja Rana
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[Wien] plz help

2012-02-16 Thread arqum hashmi
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[Wien] Question about units of bulk modulus B0

2012-02-16 Thread Peter Blaha
GPa Am 16.02.2012 11:38, schrieb Maxim Rakitin: Dear Prof. Blaha ad WIEN2k users, I've got a question regarding units of bulk modulus B0 - in which units is it measured? I couldn't find it in the UG. Thanks for your reply. -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9

[Wien] problem regarding PDOS

2012-02-16 Thread Peter Blaha
Most likely an error in your case.int Am 16.02.2012 12:34, schrieb Pooja Rana: Respected Prof. Blaha and all dear Wien2k users, A very Good after noon to all. During calculations for PDOS, a problem QTL not supported occurs, due to which i am not able to get the PDOS. I have already

[Wien] lda+u calculation

2012-02-16 Thread Yundi Quan
is lower in energy. Which one is correct? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120216/ca95f6e5/attachment.htm

[Wien] lda+u calculation

2012-02-16 Thread Laurence Marks
If all other things are the same, the lowest energy is correct (variational principle). Probably the spin state is different in the two cases. But...please ensure that you really have both converged. Assuming that you have a recent version, do a grep -e :MV case.scf (with case replaced as

[Wien] lda+u calculation

2012-02-16 Thread Laurence Marks
Maybe, or maybe not! If both cases are well converged, that means that for your approximations there are two locally stable spin states. Maybe this is real, maybe not, that is hard to say. 2012/2/16 Yundi Quan quan at ms.physics.ucdavis.edu: You are right. The spin state is different in two

[Wien] mbj and SO conflict?

2012-02-16 Thread Chinedu Ekuma
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[Wien] lda+u calculation

2012-02-16 Thread Yundi Quan
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