[Wien] Reg: TELNES3 in Wien2k 12.1

Dear users, I have the following two queries in using Wien2k 12.1. 1)I was trying to calculate ELNES spectra for a spin-polarized system of bulk Fe. I am facing problem in executing 'x telnes3 -up/dn' I initialised the calculations with spin-polarization and then ran runsp_lapw. Then

[Wien] QTL-B message in scf2 after x lapw2 -qtl

Dear WIEN2k-users, I'm a beginner of ab-initio calculation. I calculated MgO's DOS by WIEN2k_11.1, and DOS's graph looks well for me, but I wonder whether my calculation works well. Because I found message as below in scf2 file (below). -- QTL-B VALUE .EQ. 84.31874 in Band of

[Wien] QTL-B message in scf2 after x lapw2 -qtl

Hi, Yes, you have got a ghostband at 2.1 Ry, which is way above the occupied states. Therefore you did not get any warnings during scf (only occupied states are needed) and the scf cycle is fine. Only the DOS at energies above 2 Ry will be affected and may be wrong (not very accurate). You

[Wien] troubles with mixer in scf

Dear Laurence, Many thanks for your prompt response. To your seggestions: -- cat *.error: Error in MIXER Error in MIXER -- mixer mixer.def: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its

[Wien] QTL-B message in scf2 after x lapw2 -qtl

13.03.2013 07:00, Sanae Fujita writes: I'm a beginner of ab-initio calculation. This is a nice example for many other beginners how to work with a problem: excellent preliminary study of the problem, beautiful description and precise question allow to give a quick answer. Small addition to

[Wien] troubles with mixer in scf

It looks like an error in some input file and most likely it is the source of the segmentation fault occuring later. Best would be if you find the line number, where the READ-problem occurs. (compiled with -traceback and ifort, not aix !) Since you mentioned core-holes: maybe case.inc got wrong

[Wien] error in LAPW2

It cannot calculate the fermi energy. Check case.scf1 a) Something went wrong previously (wrong input, diverging scf) -- no reasonable eigenvalues b) Emax is too low in case.in1 (not enough eigenvalues) c) change Fermi method (TEMPS 0.002 instead of TETRA in case.in2) d) use more k-points

[Wien] troubles with mixer in scf

Dear Peter, diff case.inc old_case.inc gives empty output, so this is probably not the problem. In any case, it seems to work now, and I am sure that the problem was most likely a human mistake introduced by my. David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing

[Wien] Large scale problem

Zaragoza. C/Mar?a de Luna 3, 50018-Zaragoza (SPAIN). -- next part -- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 4983 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130313

[Wien] re lda+u error

to which d orbital we are appling 'u' please help me to understand lda+u in detail with regards idris -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130313/ddb6d1e2/attachment.htm

[Wien] Reg: TELNES3 in Wien2k 12.1

1)I was trying to calculate ELNES spectra for a spin-polarized system of bulk Fe. I am facing problem in executing 'x telnes3 -up/dn' I initialised the calculations with spin-polarization and then ran runsp_lapw. Then included spin-orbit initialization and ran runsp_lapw once again.

[Wien] runsp_lapw -hf -p

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[Wien] Change in order of APW+lo/lo states?

I noticed that the latest version has changed the order so APW+lo is not being used in many cases for the lower-energy states semi-core (e.g. Ti p) and only a lo for the state near the Fermi energy. Is this intentional -- an explanation for the mailing list might be useful. -- Professor Laurence