[Wien] FORTRAN STOP SECLR4 - Error

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[Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?

It works. Thanks you.! -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha Enviado el: viernes, 19 de noviembre de 2010 14:46 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] wien2k flags for

[Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?

> But, how you could fix the compilation error #5012 Cannot open include file > 'mkl_vml.fi' for the programs: lapw0, lapw1 and lapw2? You have to setup your environment properly by sourcing two setup files for compiler and mkl. I guess, siteconfig even recommends this to you, otherwise search th

[Wien] multilayers

Dear users I'm starting my study of multilayer, I wonder if anyone has struct to help me. Phd Antonio Vanderlei dos Santos

[Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?

Hi Wei, Thank you for your comments. But, how you could fix the compilation error #5012 Cannot open include file 'mkl_vml.fi' for the programs: lapw0, lapw1 and lapw2? Seems to be a limitation of the Vector Math Library (VML) and Vector Statistical Library (VSL) functions in intel@ MKL@: TYPE_ER

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< local rotation matrix >- New local rotation matrix in global orthogonal system new x new y new z LOCAL ROT MATRIX: -0.7643046 0.6448554 0.000 0.6042329 0.7161574 0.3493153 0.2252578 0.2669833-0.9370053 ---< an

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One question is why does the code print? 0 EIGENVALUES BELOW THE ENERGY -12.2 i.e. that there are no eigenvalues more than 3Ry below the core separation energy? At the bottom of case. scfup I obtain: Most likely

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correct and calculated the total Energy in a field along z. The MAE now is the difference between that value and the one calculated with the field perpendicular z. So you do a second calculation with that field orientation. And that's where things get tricky: you have to subtract two large number

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latest WIEN2k version. Maybe upgrading helps ? Am 05.06.2011 16:05, schrieb shamik chakrabarti: Dear Dr. Peter Blaha Sir, =A0 =A0 =A0As you have told we have tried the part of the calculations: =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 x lapw1 -c -up= =A0 =A0 =A0 =A0 =A0

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latest WIEN2k version. Maybe upgrading helps ? Am 05.06.2011 16:05, schrieb shamik chakrabarti: Dear Dr. Peter Blaha Sir, As you have told we have tried the part of the calculations: x lapw1 -c -up x lapw1 -c -dn .there is no

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Thanks in advance R.K.Thapa India --0015175cd264a605b904a55363a9 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Wieners,=A0From where can one download the=A0Bo= ltztrap code ?Thanks in advance<= /div> R.K.ThapaIndia --0015175cd264a605b904a55363a9--

[Wien] how to plot 3D fermi surface using XCrySDen

: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.atWWW: > http://info.tuwien.ac.at/theochem/ > -- > ___ > Wien mailing list > Wien at zeus.theochem.

[Wien] problem with lapw1c

We are running WIEN2k 2010 in Linux (binary version). We have the this problem: We are trying to run a example without inverse symmetry (GaAs). The Wien2k generate the file $case.in1c and in2.c , but in the script run_lapw in the part lapw1c: total_exec lapw1 $it0 -c $para $nohns

[Wien] Potential Delta-sol

Hi there. For the potential (Delta-sol) in the reference Phys. Rev. Lett. 105, 196403 (http://prl.aps.org/abstract/PRL/v105/i19/e196403) Is possible use this potential in Wien2k? Regards Amilcar