[Wien] About executable version

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[Wien] analysis and optimize.job

Dear Peter, It was without -orb convergence criteria were -ec 0.1 -cc 0.001 I tried both large and small mixing, the new and the old Broyden mixing schemes I took care about all possible bad QTL values, and changed number of k-values and plane waves, the result was reproducible. The reason th

[Wien] About executable version

Dear Wien2k team leaders, May I ask you to update the executable version of the Wien2k for downloading, especially I need the new QTL version. The reason for this, that I still have problems with Wien2k compilation and work temporary with executable version. I tried to compile QTL separately, bu

[Wien] lapw1 error

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[Wien] About executable version

A new WIEN2k_08_executables.tar.gz (updated qtl) is on the web. Oleg Artamonov schrieb: > Dear Wien2k team leaders, > > May I ask you to update the executable version of the Wien2k for > downloading, especially I need the new QTL version. > The reason for this, that I still have problems with Wi

[Wien] About executable version

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[Wien] analysis and optimize.job

Thank's for reporting the MMTOT problem (it was due to incopatible :MMT and :MMTOT labels)- (change in SRC_w2web/htdocs/utils/analyse.pl MMTOT to MMT) > about the structure after doing a volume optimization: > I think that one usually does not use the last volume of the series for > refinement

[Wien] DOS for -eece or -orb

Just use: x lapw2 -c -up/dn -so -p -qtl (-eece is used to tell the programs to calculate the HF-potential and to apply it in lapw1/lapwso). For the DOS you will use these eigenvalues and you do not need to specify -eece. PS: When you want a better k-mesh or a band structure, you must use x lap

[Wien] lapw1 error

Your attached output1 file is NOT complete !! It crashed for the 223th k-point. Decrease RKmax. Dear Marks, Thanks for your reply. I applied your suggestion. If i run "x lapw1", without any error it gives case.output1 file. For scf, it gives error in lapw1. i attached case.output1 fil

[Wien] read statement cannot be completed

Your energy file contains only some energy-parameters and the header of the first k-point, but no eigenvalues. a) Check case.output1. Are all the eigenvalues for all k-points listed ? b) The last line tells me, that you are using NO local orbitals ???: 0.5000E+00 0.5000E+00 0.5000

[Wien] About executable version

While this will probably work, a word of caution. In some recent linux versions LD_LIBRARY_PATH is not exported when you run a job using the "at" command, so this may not work in all cases. The "best" solution is probably to ensure that the ifort/mkl libraries are appropriately added. Some options:

[Wien] EECE question

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