Could it be that either your case.inhf file is not correct or
that you do not have enough bands on all k-points (emax in case.in1) or
NUME is too small in param.inc of SRC_lapw1 or ... ?
I guess you need to debug it by putting a print statement in
read_weight.f and check/printout what it
You have done something (everything ?) wrong.
Why did you install WIEN2k_13.1 ??? This is a very old version.
Most likely, your struct-file is wrong.
Maybe you mixed Ang and Bohr for the lattice parameters ...?
Am 19.03.2015 um 06:50 schrieb Khandmaa TS:
Dear all.
I'm a new user of WIEN2k. I
Your struct file looks partly ok, but it still has zero symmetry
operations listed.
If this is the struct file whith which you run the scf cycle, it must fail.
Your initialization was not complete. Maybe you forgot to click on
some of the buttons during initialization (view tic.outputs ???)
TiC
F LATTICE,NONEQUIV.ATOMS:
2
MODE OF CALC=RELA
unit=ang
8.178738 8.178738 8.178738 90.00 90.00
90.00
ATOM 1: X=0. Y=0. Z=0.
MULT= 1 ISPLIT= 2
Ti NPT= 781 R0=0.5000 RMT=2.1700 Z:
22.0
LOCAL ROT MATRIX:
Thank's for the report.
I guess a problem can only occur, when you select a negative number for
the upper energy of the DOS (calculated by tetra and specified in case.int).
Anyway, I changed these EE variables to -9.d0 to remove this
(unlikely) problem.
Regards
On 03/19/2015 05:57 AM,
This looks ok now.
On 03/19/2015 09:22 AM, Khandmaa TS wrote:
TiC
F LATTICE,NONEQUIV.ATOMS: 2
MODE OF CALC=RELA unit=ang
8.178738 8.178738 8.178738 90.00 90.00 90.00
ATOM 1: X=0. Y=0. Z=0.
MULT= 1 ISPLIT= 2
Ti NPT= 781
Please find my error.
On Thu, Mar 19, 2015 at 4:34 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
wrote:
We need some more info.
Send me the case.scf1 file.
On 03/19/2015 09:32 AM, Khandmaa TS wrote:
What should I do now?
On Thu, Mar 19, 2015 at 4:25 PM, Peter Blaha
Most likely this has to do with your version of wien2k AND the
compiler/lapack you are using. The blocksize is not taken properly into
account in the diagonalization routines.
As I said before: upgrade your wien2k to version 14.2
(or dig into the old mailing list archive, where this problem
We need some more info.
Send me the case.scf1 file.
On 03/19/2015 09:32 AM, Khandmaa TS wrote:
What should I do now?
On Thu, Mar 19, 2015 at 4:25 PM, Peter Blaha
pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote:
This looks ok now.
On 03/19/2015 09:22 AM,
What should I do now?
On Thu, Mar 19, 2015 at 4:25 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
wrote:
This looks ok now.
On 03/19/2015 09:22 AM, Khandmaa TS wrote:
TiC
F LATTICE,NONEQUIV.ATOMS: 2
MODE OF CALC=RELA unit=ang
8.178738 8.178738 8.178738 90.00 90.00 90.00
How can I upgrade Wien2k 14.2 version?
On Thu, Mar 19, 2015 at 4:46 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
wrote:
Most likely this has to do with your version of wien2k AND the
compiler/lapack you are using. The blocksize is not taken properly into
account in the diagonalization
For low symmetry structures (eg. monoclinic) one can generate several unit cells
which are absolutely equivalent (same volume, same number of atoms, ...)
This happens with sgroup, which transforms your structure such that the
monoclinic angle is less than 90. In addition the fractional
Dear Collegues
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Thanks
Dr F. TERKI
Le 19/03/2015 18:29, Peter Blaha a écrit :
For low symmetry structures (eg. monoclinic) one can generate several
unit cells
which are absolutely equivalent (same volume, same number of atoms, ...)
Peter,
Thank you for your prompt reply.
I apologize profusely, I failed to explain what I was trying to do.
The cell was generated from an ICSD cif. There is indeed no problem with
case.struct file, the neighbor distances seem fine. But I am having
terrible trouble getting this to run
Dear reader,
I am trying to determine the primitive cell and positions for a
case.struct file I am running. But I am not determining the either
primitive cell or the conventional cell correctly.
I need to either:
1. Figure out what I am doing wrong. or
2. Find a place in the code where I
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