Re: [Wien] Fwd: How to force a particular charge state

Hello Negi, did yu read (and understand) the response of Peter Blaha in this mailing list to your questions? - dateMo 07:20 Thanks for your reply reg. Co+3 substitution in ZnO. But

Re: [Wien] Help Wien2k

Thank you sir, I got the desired result. On 4/16/13, Stefaan Cottenier wrote: > > You are probably using the structure editor of w2web, and did it > analogously to the TiC example in the usersguide? Mind that while TiC > has only one atom of each kind in the primitive cell, hcp-Cd has two of > th

Re: [Wien] compilation erroe during installation

Looks like you are using Wien2k 12.1. Sequential Build a) I see no "-DFFTW2" in your compiler options and "-lfftw" in your R_LIB for fftw 2.1.5. So I assume you have used the patches to vresp.F and fft_modules.F for the fftpack [http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/0

Re: [Wien] Charge distance

N.B., As a relevant potential source of confusion, the " DIFFERENCE CHARGE**2" in case.scfm is in fact a typo -- those lines are correctly the RMS charge difference. This will be corrected in a future release. On Mon, Apr 15, 2013 at 1:24 PM, Laurence Marks wrote: > The units are electrons/atom w

Re: [Wien] compilation erroe during installation

Dear Gavin Thanks for your reply. I am giving the details of the Makefile of the SRC_lapw file. SUFFIXES:.F .SUFFIXES:.F90 SHELL = /bin/sh FC = ifort MPF = mpif90 CC = cc FOPT = -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback FPOPT = $(FOPT) -DFFTW2 DParallel

Re: [Wien] Multicore on i7 iMac

Dear Prof. Blaha and WIEN2k experts, I have 4 physical cores (Intel(R) Core(TM) i7-3770 CPU @ 3.40GHz). It seems that on my compilation using HT and filling up all 8 threads makes some particular calculation just a bit faster compared to the settings you have suggested, but with HT CPU gets more h