Hallo Peter,
it is me again,
The following error appears when I run a spin orbit calculation (not spin
polarized, simple fcc Pt) for an old case that was already converged using
Wien2k_11 or _13:
LAPWSO END
forrtl: severe (24): end-of-file during read, unit 1001, file
Hello John,
You should be able to access the struct like an object in a typical
programming language.
s1.pos for positions
s1.pos(1,:) for the first row
s1.pos(:,1) for the first column
s1.a(1) for the first lattice coordinate and such
What you're seeing now is a referral to the entire
Hi,
Hard to answer this, as I cannot really reproduce it.
lapw2 has got some modifications in case of SO AND the -qtl switch
(or when ghostbands appear and outp.f is called).
It could be that your case is such that you have qtl-b warnings ??
on unit 1001 the partial charges of the 1st
Dear Prof Blaha and all
Earlier I complied Wien2k-13.1 without any problem. But, when compiling
Wien2k 14.1 everything went well except lapw1_mpi. I got the following
message
seclr4.o: In function `seclr4_':
seclr4_tmp_.F:(.text+0x6bb): undefined reference to `pdsyevr_'
Dear Prof. Marks,
What do you mean with a large discrepancy in the new charge density ?
I am facing some problems with a change in :NEC03 around 2.15. Would
this be the case ?
All the best,
Luis
PS: I am using Wien2k-13
2014-09-16 9:42 GMT-03:00 Laurence Marks
Please check to see if your Scalapack includes the Version 2.0.X routines,
see http://netlib.org/scalapack/scalapack-2.0.0 . Older versions may not
have the robust representation in them. It may be simply a case of using a
newer ifort mkl or scalapack.
On Wed, Sep 17, 2014 at 8:48 AM, Osama
A small discriepancy (grep -e :NEC03 case.scf) would be
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 1960.0 1959.98254 Valence
i.e. around 0.0175
A large one would be
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 1960.0 1959.68254 Valence
i.e. around 0.3175
A difference of 2.15 says that there
I faced a similar problem since my MKL is old. There is a new
preprocessor variable mkl_scalapack. The work around was to add
-Dmkl_scalapack to FPOPT. My FPORT look like this:
FPOPT = $(FOPT) -DFFTW3
-I/home/dwillic1/software/fftw/3.3.3/intel-mvapich2-1.9/include
-Dmkl_scalapack
I hope this
Dear Oleg,,
Thank you for advice. It is working now.
Osama
On Wed, Sep 17, 2014 at 5:16 PM, Oleg Rubel oru...@lakeheadu.ca wrote:
I faced a similar problem since my MKL is old. There is a new
preprocessor variable mkl_scalapack. The work around was to add
-Dmkl_scalapack to FPOPT. My FPORT
Prof. Dr : Baaziz Hakim
Physics Department ,
University of M’sila
B.P 166 Route ICHBILLIA 28000 M'Sila Algeria
Tel : 213 35 54 17 26 -
Mobil : 213 771525993
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Prof. Dr : Baaziz Hakim
Physics Department ,
University of M’sila
B.P 166 Route ICHBILLIA 28000 M'Sila Algeria
Tel : 213 35 54 17 26 -
Mobil : 213 771525993
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
Hello prof. Hakim,
We have received your email. If you have any questions, feel free to share.
Regards,
Michael Sluydts
Baaziz Hakim schreef op 17/09/2014 17:07:
Prof. Dr : Baaziz Hakim
Physics Department ,
University of M’sila
B.P 166 Route ICHBILLIA 28000 M'Sila Algeria
Tel : 213 35 54
Hi Peter,
I checked, it happens after I was calculating the DOS.
when I run a new scf cycle after I was calculating the DOS, the error appears
(only running x lapw2 -qtl -so and x tetra)
I checked, before the DOS there was no ghostband, however in the new scf2 file
after the crash there is a
Dear Prof. Marks,
I found my mistake !
Thank you for your attention !
All the best,
Luis
2014-09-17 11:10 GMT-03:00 Laurence Marks l-ma...@northwestern.edu:
A small discriepancy (grep -e :NEC03 case.scf) would be
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 1960.0
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