[Wien] resolution dependent F(HKL)s from lapw3

Thank's for the report. I'll check that. But in the meantime you could do some more analysis and compare the case.output3 files of two different runs. Are the differences coming from inside the spheres or from the interstital region ? (I expect the latter !) Am 22.08.2012 18:32, schrieb Georg

[Wien] resolution dependent F(HKL)s from lapw3

Thank you very much for the replies! Here are some more details: Sphere part: st/l = 1.1: 5 -3 -5 1.0767 -0.7523 -0.7411 0.00244 0.0 0.00107 0.0 -0.01465 3 -1 -7 1.0767 -0.7386 -0.7411 -0.00127 0.0 -0.00030 0.0 0.00410 st/l = 1.2: 3 -1 -7 1.0767 -0.7386

[Wien] Wien Digest, Vol 80, Issue 7

. Your suggestion will be much appreciated. tl -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120823/44139b12/attachment.htm

[Wien] Problems in the 1st step of the SCF cycle of mBj

Dear Wien users, I have had problems when I try to run the cycle mBJ, on in the first iteration, the error is: LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw0 00404F58

[Wien] Problems in the 1st step of the SCF cycle of mBj

I have had this problem too, only with mBJ, in the latest (2012) version of WIEN, which I solved by using an earlier (in this case 2010) version of lapw0 in WIENROOT. This is obviously not an ideal solution, however, and I wonder if there is a better way - perhaps a compilation option? - David

[Wien] Wien Digest, Vol 80, Issue 7

RP_LIBS = $(R_LIBS) -lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 -lfftw3 -lfftw3_mpi -lmpich -lfftw2xf_intel remove -lfftw2xf_intel from the RP_LIBS (also -lfftw3xf_intel should NOT be there for the parallel compilation, since -lfftw3xf_intel and fftw3_mpi are incompatible).

[Wien] Problems in the 1st step of the SCF cycle of mBj

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[Wien] lapw2 aborted during SCF using 3rd structure in force minimization

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[Wien] Virtual-crystal

Dear Users, I am trying to perform a calculation using virtual-crystal method. I have found the way to do this and it is as below. - run through inil_lapw using default atomic numbers - edit nuclear charges in case.struct - edit corresponding occupancies in case.inst - edit the total number of

[Wien] Problems in the 1st step of the SCF cycle of mBj

Dear Prof. Blaha, I carefully followed the suggestions, but nothing improved, I ran another material and the result was exactly the same. The problem appears when I run the mBJ cycle and apparently due the the change in case.in0 of the value 13 for 28. I am sending you the struct file.

[Wien] Problems in the 1st step of the SCF cycle of mBj

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[Wien] Calculation of band gap using PBE0 and YS-PBE0

Hi, If the 2nd and 3rd lines of case.inhf are Tscreened (T) or unscreened (F) 0.165lambda then it is the screened YS-PBE0 which is used. For the unscreened PBE0, the 2nd line should be Fscreened (T) or unscreened (F) and the 3rd line absent. The description of

[Wien] Problems in the 1st step of the SCF cycle of mBj

Dear Wien users, I did what Peter Blaha suggest, download the SRC_lapw0.tar and compile again, here appeared an error, in my distribution of ubuntu, the library fftw3xf does not exist, then I followed the suggestions of Gavin Abo, installing the libfftw3-dev and making the changes in the

[Wien] Problems in the 1st step of the SCF cycle of mBj

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