Your problem is in lstart.
Tryx lstart again.
If the proplem persists, regenerate case.inst:
instgen_lapw
x lstart
Otherwise check compilation of lstart
On 02/24/2017 07:58 AM, Yong Woo Kim wrote:
Dear Wien2k users,
I have recently upgraded Wien2k from version 14.2 to 16.1.
After th
Dear Wien2k users,
I have recently upgraded Wien2k from version 14.2 to 16.1.
After the upgrade I have tried to run a calculation on wurtzite ZnO
structure but got the following error during init_lapw.
[1m next is setrmt (B [m
[1m next is nn (B [m
STOP NN ENDS
specify nn-bondlength factor: (
Dear all
I am trying to optimize tetragonal Cu2ZnSnS4 lattice structure (lattice
constant and c/a ratio both). What i did is
1) first i perform volume optimization at -4, -2,0,2,4 with simultaneous
optimization of lattice positions using
min -I -j "run_lapw -I -fc 1.0 -i 40 "
in optimize.job sc
This is almost certainly no a WIEN2k issue. As your output states:
"cannot change to directory /mnt/oss/hod/wien_case/TCO_1: No such file or
directory"
This means that for whatever reason this directory is not available for you
in your batch job. Why...hard to say, but unlikely to be anything to
Dear Wien2k Experts,
I am trying to submit a job but the chance of job submission failure are
more than 90%.
It is SGE resource manager system and job file is take from FAQs as such.
In job.out file, I am getting this message:
qrsh_starter: cannot change to directory /mnt/oss/hod/wien_case/TCO_1
Dear Wien2k useres,
I just started to use the Boltztrap program. I have read a lot of papers using
this program but I still have some questions related with the input and output
files.
Firstly: In most of the published articles they represent the seebeck
coefficient as a function of the chemic
So this was the main effect !
Note, that with a default case.in1 your lmax is 10.
And you may check if there is something similar in lapwso ??
On 02/23/2017 03:06 PM, Martin Gmitra wrote:
Thank you very much for your advice!
I have changed the parameter LMAX2 to 12 (before was 5) in modules
Dear Fabien,
For LMAX2 = 5 the = 0.90071859
and spin expectation values: (, , ) = ( 0.000201262389,
0.000201320906, 0.999325897440)
For LMAX2 = 12 the = 0.2267
and spin expectation values: (, , ) = ( 0.000201259308,
0.000201317825, 0.999335807763 )
Increasing the LMAX2 improves th
I don't really understand where is the problem. Your values
are so close to 1! Is this accuracy not sufficient?
F. Tran
On Thursday 2017-02-23 15:06, Martin Gmitra wrote:
Date: Thu, 23 Feb 2017 15:06:17
From: Martin Gmitra
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN
Thank you very much for your advice!
I have changed the parameter LMAX2 to 12 (before was 5) in modules.F
which leads to improvement in three orders:
= 0.2267
compared to the previous value of 0.90071859
More hints are very welcome.
Best regards,
Martin
I don't know the w2w code, but a possible guess is that it restricts
itself inside the sphere to some lower lmax value ??? and thus cuts off
some contributions of higher l.
On 02/23/2017 10:14 AM, Martin Gmitra wrote:
Dear Wien2k users,
I have modified w2w code to calculate overlaps and c
Dear Wien2k users,
I have modified w2w code to calculate overlaps and consequently spin
expectation values for states of interest.
For the tests I consider an artificial system -- a flat germanene with
spin-orbit coupling without RLO. The system has inversion and thus all
the states are spin dege
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