[Wien] error, end-of-file during read

2013-03-12 Thread mouhamed mahdi
You made an error initializing an mBJ calculation. not at all Please read the corresponding UG section carefully. PLZ ..this is not the point i think that i made a mistake in compiling wien2k ; I have used this option in it: O Compiler options:-w90 -FR -O3 -mp1 -w -prec_div -pad -align

[Wien] error, end-of-file during read

2013-03-12 Thread mouhamed mahdi
N.B. I assume that the ... in your options is just because you shortened the line in the email. Also, do you really have a 32 bit machine? - yes, and yes after adding -DFFTW3 in FOPT and compiling i got this errors: ifort -w90 -FR -O3 -mp1 -w -prec_div -pad -align -DINTEL_VML -DFFTW3 -traceback

[Wien] error, end-of-file during read

2013-03-12 Thread Laurence Marks
This may not be easy to fix since I suspect that the file fftw3.f03 is setup for a 64 bit machine. For certain you have one problem: Put -I/opt/local/fftw3/include at the beginning of your compile options -- simplest is to edit the Makefile in SRC_lapw0. What you currently have will pickup the

[Wien] error, end-of-file during read

2013-03-12 Thread Gavin Abo
If you use -DFFTW3, mv fftw3.f03 fftw3.f03_orig also in SRC_lapw2 and SRC_hf If you don't use -DFFTW3, apply the fft_modules.patch and vresp.patch [http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html] On 3/12/2013 7:49 AM, Laurence Marks wrote: This may not be easy to

[Wien] error, end-of-file during read

2013-03-06 Thread mouhamed mahdi
Dear Wien2k users, I am running wien version 12 on a machine of type optiplex GX 520 with operating system ubuntu, ifor compiler aaa and math libraries mkl I am running this case (ZnS.struct) Title F LATTICE,NONEQUIV.ATOMS: 2216_F-43m MODE OF CALC=RELA unit=ang 10.339263 10.339263 10.339263

[Wien] error, end-of-file during read

2013-03-06 Thread Peter Blaha
It complains about an empty zns-g.vrespsum which is necessary for mBJ calculations. You made an error initializing an mBJ calculation. Most likely you did not generate case.inm_vresp file or did not run a PBE iteration after that. Please read the corresponding UG section carefully.

[Wien] error, end-of-file during read

2013-02-18 Thread Laurence Marks
Did you first run with standard PBE, then change case.in_vresp and finally case.in0? You should carefully follow the instructions for running mBJ, it is easy to make a mistake in the sequence. I suspect this is what has happened, not any problems with compilation/glib etc.