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
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
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
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
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
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.
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.
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