date:20121220

[Wien] case.r2v, case.vtotal, case.vcoul is empty file

2012-12-20 Thread liujuan...@sina.com

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[Wien] Compilation of SRC_lapw1 and SRC_sumpara

2012-12-20 Thread Zhu, Jianxin

Dear Peter and Wien2k users, When I compile SRC_lapw1, the following warning appears for inilpw.f (line 229). inilpw.f(229): warning #5117: Bad # preprocessor line # if(myid.eq.0 .and. Hinv_open) close(unit=200, status='DELETE') --^ Is this a comment line or really a preprocessor

[Wien] DOS plots VS band strucutre plots

2012-12-20 Thread Peter Blaha

In general it seems to match quite well, with two exceptions: i) You have a couple of VERY flat bands, which don't show up in the DOS. The reason for this is your E-mesh (case.int). The DOS is calculated ONLY on this E-grid. And you have so flat bands (f-electrons?) that they do not fall on

[Wien] Query from your JPCM paper

2012-12-20 Thread Peter Blaha

R_WS is a sphere, which for monoatomic cells is equal the cell-volume and thus these spheres are overlapping. The RMTs are of course smaller (non-overlapping). Obviously, I cannot remember the exact values or RMT after almost 20 years. Most likely they are the default-RMTs of WIEN2k, although

[Wien] Query :JPCM paper, Thanks much

2012-12-20 Thread Jyoti

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[Wien] DOS plots VS band strucutre plots

2012-12-20 Thread Jifeng Sun

Dear Dr. Blaha, Thank you for your reply. Your guess is right, I am using LDA+U and those flat bands are f electrons. But I remember I had -orb switch in x lapw1 -up -band -orb. Anyway, I'll double check. Thank you so much. Regards, Jifeng -- PhD candidate National High Magnetic Field

[Wien] Some interesting observation with runsp_lapw -so -orbon Mac OSX

2012-12-20 Thread Zhu, Jianxin

Dear Peter, I pull the discussion back to the mailing list. For the observations I made these days, they were collected on the machine under Mac OSX 10.6.8 installed with Intel Compiler 11.1/089. Therefore, the program listed only the error --- forrtl: severe (24): end-of-file during read,

[Wien] Some interesting observation with runsp_lapw -so -orbon Mac OSX

2012-12-20 Thread Peter Blaha

I think the best fix is what you told me before: Modify lapwso and insert the write statement. Alternatively one can play with compiler options, but this may slow down the code. On 12/20/2012 04:57 PM, Zhu, Jianxin wrote: Dear Peter, I pull the discussion back to the mailing list. For the

[Wien] Some interesting observation with runsp_lapw -so -orbon Mac OSX

2012-12-20 Thread Gavin Abo

A comment that may or may not be related to the problem: It looks like you are using serial mode with the fftpack. Did you try the Wien2k 12.1 patches to fft_modules.F and vresp.F on the mailing list (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html)? If not, I do

[Wien] installation errors

2012-12-20 Thread Zahra Talebi

says how to install wien2k on 32 bit systems? thank you -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121220/9e0d3610/attachment.htm

[Wien] Some interesting observation with runsp_lapw -so -orbon Mac OSX

2012-12-20 Thread Zhu, Jianxin

Gavin, Yes. I am using serial mode for my Mac machines. This is what I have in the siteconfig_lapw procedure --- Recommended options for system linuxif111 are: Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback Linker Flags:$(FOPT)

[Wien] Some interesting observation with runsp_lapw -so -orbon Mac OSX

2012-12-20 Thread Gavin Abo

-pc80 -pad -align -traceback -DFFTW3 ? Thanks, Jianxin -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121220/17a42d66/attachment.htm

[Wien] installation errors

2012-12-20 Thread Gavin Abo

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