[Wien] LSMO VCA

VCA means simply changing the nuclear charge ZZ of La to eg. 56.7 (for x=0.3) and adjusting the number of electrons in case.in2 accordingly. PS: It's of course some sevire approximation, since it corresponds more to a (La,Ba) substitution than to (La,Sr), but that's the best you can do with VCA.

[Wien] [Wien2k Users] The problem of lattice stability

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[Wien] Ghost Bands and Fermi Energy of Zirconium

. I am sure I am making some mistakes. Can anybody tell me as to what is wrong in the case.scf file. Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100416/d6c669dd

[Wien] Born effective charge

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[Wien] Ghost Bands and Fermi Energy of Zirconium

Dear Dr.Blaha, I had attached my case.in1 file in my previous mail. WFFIL(WFPRI, SUPWF) 8.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -3.72 0.001 STOP 1 1

[Wien] Ghost Bands and Fermi Energy of Zirconium

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[Wien] install wien2k on netbook

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[Wien] SECLR4 error in large supercells / high number of k points

I checked your files and could verify the problem. You have to change inSRC_lapw1/lopw.f ... 90 CONTINUE IF (HL .LE. 1.0D-3) GOTO 10 ... the value of 1.0d-3 to 1.0d-2 Short explanation: This routine attaches to each LO a plane wave (K_n) and

[Wien] install wien2k on netbook

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[Wien] SECLR4 error in large supercells / high number of k points

Thank you very much. I am relieved to say that it finally works. With kind regards and many thanks Kurt Lejaeghere Citeren Peter Blaha pblaha at theochem.tuwien.ac.at: I checked your files and could verify the problem. You have to change inSRC_lapw1/lopw.f ... 90

[Wien] parallel under sge environment

Dear Blaha, I want to use wien2k in a supercomputer which uses sge batch submission system. I can use sge variable $PE_HOSTFILE to get the name of the computing nodes, and then write the correct .machines file. However, I cannot use ssh or rsh to log in the computing nodes then I cannot execute