[Wien] compilation erroe during installation

2013-04-17 Thread wasim raja Mondal
Dear wien2k developer I am installing wien2k in ubuntu 11.0 operating system. I chose ifort and cc compiler. I have given also installed mpich-3.0.3 and fftw 2.1.5 in the system. I have compiled all the program and check the error message in compile.msg for each program. I have found error in

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

2013-04-17 Thread pieper
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.

Re: [Wien] compilation erroe during installation

2013-04-17 Thread Gavin Abo
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

Re: [Wien] Charge distance

2013-04-17 Thread Laurence Marks
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 l-ma...@northwestern.eduwrote: The

Re: [Wien] compilation erroe during installation

2013-04-17 Thread wasim raja Mondal
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

Re: [Wien] Multicore on i7 iMac

2013-04-17 Thread pluto
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