Simply download the newest version in a new "WIENROOT" directory, follow
the instructions and use the "update" option for siteconfig, which takes
all your settings from the previous installation.
After installation, just change the WIENROOT variable in .bashrc
(.cshrc) to the new path.
Your ca
Sir,
I'm registered user of Wien2k since 2023, I want to update to latest
version. Please guide me how can I update it to latest version without
losing my settings configuration and more precious my calculated data. And
please do let me know how can I use this wien2k package on HPC.
Thank you
Rak
Dear Wien2k users,
While installing Wien2k -23 2 in Ubantu 22.04.4 LTS, I
got the following error
Compile time errors (if any) were:
SRC_3ddens/compile.msg:collect2: error: ld returned 1 exit status
SRC_3ddens/compile.msg:make: *** [Makefile:65: 3ddens] Error 1
SRC_hf/compile.
Hello all, can I get help to install wien2k code in macbook pro M1 chip? It
shows error in compiling and installation.
Packages used in linux installation arenot working in macbook.
Shalika,
Tribhuvan University
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Thanks sir
On Fri, 5 Mar 2021, 13:52 Stefaan Cottenier,
wrote:
>
>
> > How to calculate the formation energy of Hybrid halide perovskite
>
> > compounds with WIEN2K.
>
> >
>
> > Compound- ABX3
>
> > fomation eneergy A , B & X ?
>
>
> This is not a wien2k-specific question. The answer will be t
> How to calculate the formation energy of Hybrid halide perovskite
> compounds with WIEN2K.
>
> Compound- ABX3
> fomation eneergy A , B & X ?
This is not a wien2k-specific question. The answer will be the same for any DFT
code. The general case is discussed in the chapter on geometry
optimiz
Dear all,
How to calculate the formation energy of Hybrid halide perovskite compounds
with WIEN2K.
Compound- ABX3
fomation eneergy A , B & X ?
--
Sanjay Pachori
Contact No. +91-9785459874
Jaipur- Rajasthan
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Dear Users and experts,
We have installed Wien2k_19.1 in a HPC (Processor: dual socket 18 core per
socket intel skylake processor, RAM: 96 GB ECC DDR4 2133 MHz RAM in
balanced configuration, Operating system: CentOS-7.3). w2web is working
fine. After structure generation and initialization, I tri
Consider trying and using WIEN2k 19.1, because on the WIEN2k updates
page [1] you can see several improvements and fixes have been made to
the spin orbit code since WIEN2k 17.1.
For example, intel-18.0.1 is a recent ifort compiler. For SRC_lapwso
under VERSION_18.1: 1.6.2018, you should see:
@zeus.theochem.tuwien.ac.at
Subject: [Wien] (no subject)
Hello,
I have installed Wien2k 17.1 with compiler intel-18.0.1.
- Normal SCF cycles completed successfully using SCAN meta-GGA or PBE-GGA.
- SOC was initiated from the command line using initso_lapw
but I got the following error message:
lapwso
Hello,
I have installed Wien2k 17.1 with compiler intel-18.0.1.
- Normal SCF cycles completed successfully using SCAN meta-GGA or PBE-GGA.
- SOC was initiated from the command line using initso_lapw
but I got the following error message:
lapwso lapwso.def failed
> stop error
*With Best Reg
Did you execute irrep (probably for a non-symmorphic SG) ??
rm case.irrepbeforex spaghetti
Am 22.04.2019 um 10:56 schrieb Mansouri Tahar:
Dear all,
I am running optimization of the Fe-Si structure under a cubic symmetry.
After performing volume cell optimization I tried to calculated
Dear all,
I am running optimization of the Fe-Si structure under a cubic symmetry.
After performing volume cell optimization I tried to calculated the
electronic properties especially the band structure. Unfortunately I have
got the following error message:
ERROR: incorrect classes
0.4u 0.0s 0:
ge
> From: Laurence Marks
> Date: 3/12/19 7:34 PM (GMT+05:00)
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] (no subject)
>
> The number of k-points needed depends upon:
> a) Whether you are doing a pre-convergence, e.g. MSR1a or a final
> convergenc
Subject: Re: [Wien] (no
subject)
The number of k-points needed depends upon:a) Whether you are doing a
pre-convergence, e.g. MSR1a or a final convergence.b) The size of the cellc)
Whether you have a metal or an insulator (partially occupied states at E_F)d)
The atomic number -- high Z can
The number of k-points needed depends upon:
a) Whether you are doing a pre-convergence, e.g. MSR1a or a final
convergence.
b) The size of the cell
c) Whether you have a metal or an insulator (partially occupied states at
E_F)
d) The atomic number -- high Z can converge worse -- and whether you have
How many k points should be selected for 8 parallel processors selection in
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I relaxed my structure within GGA and then run it by the GGA. When I run
mBJ on GGA runining, these errors occur.
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The short answer is: It should be a fully-relaxed structure of GaN
(wurtzite).
A longer answer is: One should think on how the polarization will
manifest itself in experimental situation and select two structures
(lambda_0) and (lambda_1) accordingly. If you are interested in
group-III/N LED,
hello
I tried Berrypi's accompanying code and exactly the GaN tutorial4. my question
is how to create the GaN_W structure. because I see that it is important if I
want to calculate the polarization or phase of another structure. Thank you
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ien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] (no subject)
Magnetic field is applied to induce orbital effects here.
On Wed, May 23, 2018 at 11:23 AM, Karel Vyborny
mailto:vybor...@fzu.cz>> wrote:
All right, I see. And what do you need the magnetic field for? Is it really to
induce &
Magnetic field is applied to induce orbital effects here.
On Wed, May 23, 2018 at 11:23 AM, Karel Vyborny wrote:
> All right, I see. And what do you need the magnetic field for? Is it
> really to induce "orbital effects" or you just need to manipulate magnetic
> moments (if your system is magnet
All right, I see. And what do you need the magnetic field for? Is it
really to induce "orbital effects" or you just need to manipulate magnetic
moments (if your system is magnetic)?
Cheers,
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel
Hi all,
I am not calculating MR directly from WIEN2K, what I want to do is to get
a band structure at particular direction of magnetic field (say 3T at
different angle 20, 40, 60, 80 and so on...) with current.
I shall use that band structure in DMFT to get resistance. So I asked how
to apply magne
Someone else may know differently, but as far as I know, WIEN2k has no
function for calculating MR (magnetoresistance).
I don't know the details of what your are trying to do exactly, but it
may be that WIEN2k's magnetic field doesn't do what you think it does.
Refer to the previous posts:
h
I want to calculate anisotropy in magnetoresistance. I want to to apply
both magnetic field and current at same time to a system. In wien2k through
inorb
I can apply magnetic field, but how to give current at the same time.
--
Sudipta koley
Department of Physics
IIT KHARAGPUR
That is due to overlapping spheres. You need to use smaller spheres (in
setrmt) when initializing, as explained in the user guide.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern
Dear Prof. Blaha and Wien2k users,
I am trying to run scf on DyInZn and other related
compounds but it shows error during run scf
*> stop error *
*LOPW error*
*LAPW0 END*
*hup: Command not found*
I am running these calculation by Wien2k 16.1 version compiled in HP laptop
Dear Prof. Blaha and Wien2k users,
I am trying to run volume optimization calculation on
Gd2Cu2In and other related compounds but it shows error during run scf
*ERROR status in Gd2Cu2In_vol_ -10.0*
*> stop error *
*NN Error*
*LAPW0 END*
*hup: Command not found*
I am runni
Regarding the LOPW error, you might try increasing the RKmax value (in
case.in1[c]) [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13902.html
, http://susi.theochem.tuwien.ac.at/reg_user/faq/rkmax.html ].
On 5/11/2018 9:49 PM, Arvind Kumar wrote:
Dear Prof. Blaha and Wien2k
First, the WIEN2k updates page says the 17.1 contains some bug fixes to
repair some severe issues found in previous versions like 16.1 [
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ]. So you may want
to consider using 17.1 and also apply the fixes to it found in the
mailing list archiv
That's due to nearest neighbour distance is less than the sum of rmt's in
structure, so reduce them.
Sandeep Kumar
From: "Arvind Kumar"arvindku...@arsd.du.ac.in
Sent:Sat, 12 May 2018 09:19:15 +0530
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] (no subject)
Dear Pr
Dear Prof. Blaha and Wien2k users,
I am trying to run scf on DyInZn and other related
compounds but it shows error during run scf
*> stop error *
*LOPW error*
*LAPW0 END*
*hup: Command not found*
I am running these calculation by Wien2k 16.1 version compiled in HP laptop
Dear Prof. Blaha and Wien2k users,
I am trying to run volume optimization calculation on
Gd2Cu2In and other related compounds but it shows error during run scf
*ERROR status in Gd2Cu2In_vol_ -10.0*
*> stop error *
*NN Error*
*LAPW0 END*
*hup: Command not found*
I am runni
esn't have inversion symmetry then you need to add -c switch.
> Try, ' x lapw1 - c -band'.
>
>
> best,
> Fhokrul
> --
> *From:* Wien on behalf of
> Riyajul Islam
> *Sent:* Wednesday, April 25, 2018 1:12 PM
> *To:* wien@z
25.04.2018 17:12, Riyajul Islam wrote:
The
purpose of my calculations is to get the ZnS bandstucture. Electron
density and DOS calculations were successful, when it comes to
bandstructure I am unable to run "x lapw1 -band" and I am getting the
following error message:
forrtl: severe (24): end-
Hi,
If a system doesn't have inversion symmetry then you need to add -c switch.
Try, ' x lapw1 - c -band'.
best,
Fhokrul
From: Wien on behalf of Riyajul Islam
Sent: Wednesday, April 25, 2018 1:12 PM
To: wien@zeus.theochem.tuwien.ac.at
Subj
Dear WIEN2K developers,
I am running wien version 17.1 with operating system Centos7. The purpose
of my calculations is to get the ZnS bandstucture. Electron density and DOS
calculations were successful, when it comes to bandstructure I am unable to
run "x lapw1 -band" and I am getting the followin
You need to add libopenblasp.so.0 to your Linux environment [
https://help.ubuntu.com/community/EnvironmentVariables ].
After installing WIEN2k with gfortran [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html
], I seem to recall having a similar error.
If I recall c
Dear wien2k users
I have installed wien2k 17.1 yesterday. When I click on “x dstart” ,this
error appears and I don’t know how to fix it.
The error is “/usr/local/codes/WIEN2k_17.1/dstart: error while loading shared
libraries: libopenblasp.so.0: cannot open shared object file: No such file
Hello,
Please re-enable my membership to the mailing list of Wien.
Thanks,
E. Duverger
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That's why I told you to look critically at both, the experiments and
the calculations: in experiments a high Neel temperature may hide an AF
state.
However, you do realize that changing the convergence criteria alone
almost certainely will NOT give you the large moment moment Gerhard
Fecher
Hi
Before doing the calculation again with the new energy and charge criterion
I let you this old article http://journals.jps.jp/doi/abs/10.1143/JPSJ.14.196
Best regards
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see case.trace; the third line represents concetration per unit cell, while the
5th line corresponds to seebeck coefficient.
**
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr.
Yahia FARES de Médéa, Alg
hello every one, I currently work with code boltz trap. I would like to plot
the coefficient of seebeck according to concentration of dopping (S
= f (n) .
I did not find the coeficient of seebeck as a function of
concentration of the doping.
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Thank you, Ali, for the bug report and Gavin for the analysis!
BerryPI is fixed (https://github.com/spichardo/BerryPI) and there is
no need to change w2w. I have not done extensive tests, but Tutorial 1
worked in the SP mode.
I hope your calculation will now work too
Oleg
--
Oleg Rubel (PhD, PEng
There may be two problems.
The first problem could be with wien2wannier. The WIEN2k 17.1 package
seems to have a version 1 write_inwf_lapw file:
username@computername:~/Desktop$ cd $WIENROOT
username@computername:~/WIEN2k$ sed -n 29p write_inwf_lapw
__version__ = "$version: v1.0.0-273-gaf9ce6
Dear Elias Assman,
I am working on BerryPI code. After completing scf when I want to run the
berrypi command it gives the following error. I don't know what to do
know? I will be very thankful to you if you guide me.
Best Regards
ccms@ccms:~/WIEN2k/ali/BiFeO3/96$ berrypi -s -k6:6:6
[ BerryPI ] Spi
Dear Wien2K users,Hello
whene i calculat the band structure of a half Hausleur compound, I find an
inderect gap. but the fermi level 'EF' is above the conduction band. if
this result normal?. and if this compound is a semi-conducteur?
thank's.
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Check out the file
/home/IITJHOME/ambeshst/goutam/2017/Feb/10feb/stcmts/./stcmts.help031
I expect that you will find "" in it, leading to the reading errors.
Check out for which energies this happens.
It should happen only for high lying (unoccupied) bands and if you are
not interested in
Dear all
I am trying to run quaternary chalcogenide structure with no spin
(non-magnetic). After running some cycle of scf, i am getting warning in
lapw0 and finally system gets converged
> stop
ec cc and fc_conv 1 1 1
:CHARGE convergence: 0 0. .000423
:ENERGY convergence: 1 0.0001 .000
Maybe using joint from the optics package one can limit the bands.
Otherwise you would have to hack the tetra code (very simple).
On 09/18/2016 09:00 AM, Jyoti Krishna wrote:
Dear Sir,
Is it possible to obtain DOS for individual bands from Wien2k ?
Jyoti Krishna
Research Scholar
Department o
Dear Sir,
Is it possible to obtain DOS for individual bands from Wien2k ?
Jyoti Krishna
Research Scholar
Department of Physics
Indian Institute of Technology Roorkee,
Roorkee,
Uttrakhand.
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--
Fatemeh Badieian Baghsiyahi
IRAN, BOJNORD
Kosar University, Faculty of Sciences,
Faculty member
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--
Fatemeh Badieian Baghsiyahi
IRAN, BOJNORD
Kosar University, Faculty of Sciences,
Faculty member
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lowest energy
orbitals have very little contribution, at most 1%.
De: Wien en nombre de forouzan
ghaderi
Enviado: lunes, 22 de agosto de 2016 02:17:48 a. m.
Para: Wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] (no subject)
Hi to all.
please tell me how can i use
Hi to all.please tell me how can i use pseudopotential in initial calculation
to take a shorter time in computation LAPW1?thanks a lot.
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Read the UG, where it is described in detail how one should proceed.
Am 29.06.2016 um 16:13 schrieb Jing Qun:
Hi,
Can anyone tell me how to perform the local mBJ?
In $WIENROOT/SRC_lapw0/vxclm2.f, it said:
! potential option 30: "local" modified Becke-Johnson for the exchange
potential and
!
*Hi wien2k users *
*I have been working on a full Heusler alloy Ru2TiSi. Number of valence
electrons are 24 and magnetic moment is zero. So, I performed a calculation
without spin polarization. I observed that there was a very small DoS (0.33
/Ry)crossing at fermi level,they were due to d electron
Dear all user of wien2k ,I have a question concering the :
transformed the compose metal to semiconductor a cause the spin -orbit
coupling it is correct and possible.
thankyou very mutch
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You cannot do so calculations in xcrysden.
For the FS you use ONLY the last step in xcrysden, everything else you
do previously by hand.
On 06/23/2016 09:47 AM, Jyoti Krishna wrote:
Dear Prof. Blaha,
I have calculated Fermi surface by copying case.outputso file to
case.output1up . However, I
Dear Prof. Blaha,
I have calculated Fermi surface by copying case.outputso file to
case.output1up . However, I see a part of Fermi surface at Gamma point
which shouldn't be there as per bandstructure. When I generate a dense
k-mesh through Xcrysden, I see that it adds inversion symmetry. Should I
What errors ???
I just tried it and it works.
For spin-pol. case You may have to copy case.outputso to case.output1up
On 06/22/2016 07:23 PM, Jyoti Krishna wrote:
Hello Prof. Blaha ,
Could you please suggest me that in Wien2k, how can I get Fermi surface plot in
Xcrysden by taking spin-orbit
Hello Prof. Blaha ,
Could you please suggest me that in Wien2k, how can I get Fermi
surface plot in Xcrysden by taking spin-orbit (SO) and ORB into
consideration?
As read from the previous archives, I had done Fermi surface plot for
GGA+U+SO by first doing cp case.outputso case.output1 .
But, i
Checkout your case.in2c file. It must contain TOT or FOR, but it looks
you just have FER
Am 13.05.2016 um 18:53 schrieb saurabh samant:
Dear WIEN2k users
I have done a GGA+U+SO calculation. After its convergence, calculated
dos followed by bandstructure successfully. Sir, after that I again
t
This is only for testing. Plz ignore it.
On Sat, May 14, 2016 at 12:44 AM, saurabh samant
wrote:
> This is only for testing, Plz ignore it.
>
> ___
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> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listin
This is only for testing, Plz ignore it.
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Dear WIEN2k users
I have done a GGA+U+SO calculation. After its convergence, calculated dos
followed by bandstructure successfully. Sir, after that I again tried to
calculate dos after bandstructure. For that I have done *x kgen* followed
by *runsp_lapw -orb -so -p -NI* but I got the following err
I don't see the case.struct attached and all the input/output of
init_lapw up to dstart. So I can only guess that the error is likely
caused by a problem with your case.struct [1-3].
[1]
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10795.html
[2]
http://www.mail-archive.co
Dear wien2k users,
I have tried to simulate force optimization of a
spinel cubic compound. Prior to this volume optimization has been run &
without getting any error. However, while the volume optimized struct file
(just changes the lattice parameter to the newly optimized
cal band gap?
De: wien-boun...@zeus.theochem.tuwien.ac.at
en nombre de said chibani
Enviado: sábado, 19 de marzo de 2016 04:43 a. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] (no subject)
Dear Wien Users,
what is the difference between electronic gap and
Dear Wien Users,
what is the difference between electronic gap and optical gap ? and how to
determine lectronic gap from the optical properties ?
Best wishes
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Dear Wien Users ,
how to determine optical gap from the graph of optical properties ? is
determine from the graph of absorption coefficient? and how ?
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Dear Wien Users ,
how to determine optical gap from the graph of optical properties ? is
determine from the graph of absorption coefficient? and how ?
2016-03-02 12:32 GMT+01:00 said chibani :
> Dear Wien Users ,
> how to interpret the graphs of the optical properties ( The imaginary
> part of
here is optimized SnO2 structure
blebleble
P LATTICE,NONEQUIV.ATOMS: 2
136_P42/mnm
MODE OF CALC=RELA
unit=bohr
8.990462 8.990462 6.039906 90.00 90.00 90.00
ATOM -1: X=0. Y=0.
Z=0.
MULT= 2 ISPLIT=
8
-1: X=0.5000 Y=0.5000
Dear Qassim
The problem is in RMT of your structure so in the initialisation use 5% to
reduce it then it will works.
Good luck.
On Mar 4, 2016 10:23 AM, "Qasim Mahmood" wrote:
> Dear Wien2k users I want to optimize the the tetragonal structure of SnO2
> with space group 136_P42/mnm, the error of
Dear Wien2k users I want to optimize the the tetragonal structure of SnO2
with space group 136_P42/mnm, the error of OPT_vol_-5.0
Stop error will occure at the start, please help me, What should i do to
overcome this error
Thanks and and regards
qasim
*Mr.Qasim Mahmood*
*Ph.D Sch
have you courses for explained interpretation of optical properties?
parce que j'ai calculer les propriétés optique avec wien_14 I need to
interpret this measurement
so give me a solution
2016-03-03 11:49 GMT+01:00 Karel Vyborny :
> Dear Said,
> your question is too general for anyone here to
Dear Said,
your question is too general for anyone here to answer in detail -
interpreting optical properties of solids can easily be a one-semester
course for 3rd-year physics students or so. The central quantity is the
frequency-dependent permittivity calculated in WIEN using Eq. (14) of
Amb
Dear Wien Users ,
how to interpret the graphs of the optical properties ( The imaginary
part of the complex dielectric and real part , the reflectivity R( w ),the
refractive index n( w ),the absorption coefficients, the electron
energy-loss function L( w )).
Please, could you help me?
Best wish
Below is a list of the documentation that I know about for case.intrans:
a) The article titled "BoltzTraP. A code for calculating band-structure
dependent quantities" by G. Madsen and D. J. Singh [
http://arxiv.org/abs/cond-mat/0602203v1 ]
b) The BoltzTraP UserGuide. This is UserGuide.pdf foun
Dear Developers and users,
I am a new user of BoltzTraP, with wien2k,i need more informations
about intrns file.
with regards,
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Dear Developers and users,
I am a new user of BoltzTraP, with wien2k, I have a problem,how we
take"chouse" the best value for ecut "cut-off energy around
Fermilevel"
With regards,
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You can take it from experimental reported data (i.e. experimental
relaxation time).
Bhamu
On Sun, Feb 21, 2016 at 1:14 PM, boudiaf khadidja <
boudiafkhadidj...@gmail.com> wrote:
> in the BoltzTraP code, if the relaxation time taken as a constant, what it
> is this constant equal?
>
>
in the BoltzTraP code, if the relaxation time taken as a constant, what it
is this constant equal?
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Dear WIEN2k users,Please let me knowHow can i generated equivalent positions
for a atom or different atoms for a compound with a specific symmetry?I would
like to know background of it for writing a program.Sincerely,Amir ___
Wien mailing list
Wien@zeu
Ok, thanks. I will make that change to "write(21" in my WIEN2k code to
be consistent with the next release.
Chibani, if it helps, attached is the new mixer.patch file. Please
ignore the mixer.patch in my previous post, which had a mistake in it
anyway. You can follow the same steps in the pr
The change that has been incorporated already in mixer.F for the next
release is changing "write(22" to "write(21". This is KISS.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.num
Sorry, there is a mistake in my previous post. The BACKSPACE(2) should
be BACKSPACE(22).
I was able to reproduce the error (with gfortran 4.8.4 on Ubuntu 14.04
LTS), and changing line 1015 in SRC_mixer/mixer.F
from
write(22,*)':WARNING: K-list has changed'
to
BACKSPACE(22)
write(22,*)':WA
I did "nt find "" "write(22" statements by "write(21"" in mixer.F please
give a solution
2016-01-21 18:26 GMT+01:00 Peter Blaha :
> If the error is really caused by gfortran and not by an "user-error",
> you can fix it by:
>
> cd $WIENROOT/SRC_mixer/
> edit mixer.F and replace two "writ
If the error is really caused by gfortran and not by an "user-error",
you can fix it by:
cd $WIENROOT/SRC_mixer/
edit mixer.F and replace two "write(22" statements by "write(21".
Then recompile:
make and
cp mixer ..
Peter Blaha
On 01/21/2016 12:49 PM, said chibani wrote:
So thank
What almost certainly happened is that there was an earlier error, before
the mixer. Do "cat *.error" to find out what failed.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.
So thank you but I don't understand this solution give me simple ou easy
solution if you have another compiler like ifort please pass to me because
I have just gfortran it does not work
2016-01-21 7:42 GMT+01:00 Gavin Abo :
> I don't have a code fix.
>
> However, my understanding from the inform
I don't have a code fix.
However, my understanding from the information at the following links is
that gfortan was updated to follow the Fortran standard for the EOF (end
of file) marker starting with versions greater than about 4.5, such that
the WIEN2k code has to be adjusted so that it does
thank you for the solution but there is another problem
when he optimize I lanch this point -10 -5 0 5 10 in example Tic
S.vns -> ./S_vol_-10.0_default.vns
S.vnsup -> ./S_vol_-10.0_default.vnsup
S.vnsdn -> ./S_vol_-10.0_default.vnsdn
S.r2v -> ./S_vol_-10.0_default.r2v
S.r2vdn ->
The WIEN2k program needs the case directory and files in it (like
case.struct) to have the same name [
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-May/009136.html ].
In your post, it looks like you have the following.
case directory: WIEN2k
file: GaAs.struct
However, it needs to be:
Dear WIEN2K users I'm new in wien2k, when I tried the the example of GaAS,
but it doesn't work
:~/WIEN2k$ ./GaAs.struct
bash: ./GaAs.struct: Permission denied
said@said-S:~/WIEN2k$ x nn
specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
(about 1.d-5, 20)]
2
At line 123 of f
Did you select proper directory?
Check on the top whether you are working in current working DIR or old one.
If you are still in old DIR select "change DIR" from left menu and choose
proper DIR.
Hope it will help.
regards
*Dr. K. C. Bhamu(UGC
Dear Wien2k users
I have constructed supercell of 2 x 2 x 2 for
TiC in the TiC structure file folder as given in the manual, and made
change in super structure file and saved. When I tried to run using the
command init_lapw, it started doing calculations for already sol
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