ust 2012 02:00
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Problems in the 1st step of the SCF cycle of mBj
>
> I believe "complex(kind=8)" is the same as "complex*16", just a different
> notation for it.
>
> If the suggested possible fix w
Yes, my email was a little lazy, apologies.
On this general theme, two comments. First, fftw is certainly "better" than
fftpack both in speed and (more importantly) accuracy. You may want to take
some care when compiling fftw and set appropriate CFLAGS yourself. The
configure options in fftw are a
Yes, my email was a little lazy, apologies.
On this general theme, two comments. First, fftw is certainly "better" than
fftpack both in speed and (more importantly) accuracy. You may want to take
some care when compiling fftw and set appropriate CFLAGS yourself. The
configure options in fftw are a
Yes, my email was a little lazy, apologies.
On this general theme, two comments. First, fftw is certainly "better" than
fftpack both in speed and (more importantly) accuracy. You may want to take
some care when compiling fftw and set appropriate CFLAGS yourself. The
configure options in fftw are a
Yes, my email was a little lazy, apologies.
On this general theme, two comments. First, fftw is certainly "better" than
fftpack both in speed and (more importantly) accuracy. You may want to take
some care when compiling fftw and set appropriate CFLAGS yourself. The
configure options in fftw are a
Yes, my email was a little lazy, apologies.
On this general theme, two comments. First, fftw is certainly "better" than
fftpack both in speed and (more importantly) accuracy. You may want to take
some care when compiling fftw and set appropriate CFLAGS yourself. The
configure options in fftw are a
ugust 2012 02:00
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Problems in the 1st step of the SCF cycle of mBj
I believe "complex(kind=8)" is the same as "complex*16", just a different
notation for it.
If the suggested possible fix works, an if statement in vresp.F
Can you change everything to complex*16 ? It makes sense to do everything
with double precision, I would be concerned with the accuracy of complex*8
as well as mixing precisions.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern Unive
I believe "complex(kind=8)" is the same as "complex*16", just a
different notation for it.
If the suggested possible fix works, an if statement in vresp.F to use
the lines like "DWORK(:)" for fftw2/3 and "DWORK(*)" for fftpack would
be needed. Else, probably the original fft_modules.F and vres
The situational problem with the fftpack routine might be due to some
inconsistency in the array usage. Maybe Prof. Blaha can provide or
confirm whether the fix below works properly.
Lines 392-294 in SRC_lapw0/fft_modules.F:
real(kind=8) :: DWORK(:)
complex(kind=8) :: CWORK(:)
c
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
Most likely the calculation of the mBJ potential on some grid-points in
the interstitial has failed.
This could come from:
i) a bad starting (incorrect/incompatible case.vsp, case.vresp and
clmsum files).
ii) since you have a structure with huge vacuum region or very heave
atoms ???
iii) lousy
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.
I was able to reproduce the error with your files when the fftpack
routine is used in Wien2k 12.1. Ran a couple cycles, and the error did
not appear when fftw3 was used instead. So a possible solution may be
to use the fftw3 library.
The fftw3 may be faster than the fftpack, so you probably w
Dear Wien2k users and developers,
I would like to report the same problem sent to the list by Dr. Eitel
Peltzer.
I am running WIEN2k_12.1 on a DELL Precision workstation with two
QuadCore Xeon processors and Debian Linux. It was compiled using
ifort 2011.3.174, icc and MKL. The compilation o
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 c
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
Par
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