You probably compiled WIEN2k as a 32 bit application on a 64 bit
Ubuntu. So when it tries to load the 64 bit libfftw3.so.3, it gives
that error because it needs and cannot find the 32 bit libfftw3.so.3 [
http://askubuntu.com/questions/436802/why-do-i-get-error-while-loading-shared-libraries-lib
2k please help me
> said
>
> 2015-12-23 13:26 GMT+01:00 Tomas Kana :
>
>> Dear Said,
>> Will you try to initialize in the terminal window instead?
>> Just go to your case directory and type
>> init_lapw
>> With best regards
>> Tomas
>>
>>
---
Od: said chibani mailto:chibanisaid...@gmail.com>>
Komu: wien@zeus.theochem.tuwien.ac.at
<mailto:wien@zeus.theochem.tuwien.ac.at>
Datum: 23. 12. 2015 12:10:24
Předmět: [Wien] (no subject)
- I am running wien2k version 14.2 on a system of type
ubunto
o to your case directory and type
> init_lapw
> With best regards
> Tomas
>
> -- Původní zpráva --
> Od: said chibani
> Komu: wien@zeus.theochem.tuwien.ac.at
> Datum: 23. 12. 2015 12:10:24
> Předmět: [Wien] (no subject)
>
> - I am running wien2k vers
] (no subject)
"
- I am running wien2k version 14.2 on a system of type ubunto 12-04 LTS
I'm a new user of WIEN2k. I installed WIEN2k in ubuntu 12.04
I tried the TiC calculation, but it doesn't work.
When I click the "x dstart" on the page of "initialize c
- I am running wien2k version 14.2 on a system of type ubunto 12-04 LTS
I'm a new user of WIEN2k. I installed WIEN2k in ubuntu 12.04
I tried the TiC calculation, but it doesn't work.
When I click the "x dstart" on the page of "initialize calculation"
this is displayed.
error: command /home/s
stitute for Chemical Physics of Solids
>> 01187 Dresden
>>
>> Von: wien-boun...@zeus.theochem.tuwien.ac.at [
>> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu [
>> kcbham...@gmail.com]
>> Gesendet: Donnerstag
.@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu [
> kcbham...@gmail.com]
> Gesendet: Donnerstag, 3. Dezember 2015 10:27
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] (no subject)
>
> Thanks Lyudmila
> I checked output of nn program. It looks like ok. Bu
s
01187 Dresden
Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu
[kcbham...@gmail.com]
Gesendet: Donnerstag, 3. Dezember 2015 10:27
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] (no subject)
Thanks Lyu
Thanks Lyudmila
I checked output of nn program. It looks like ok. But when I visualize it
in XCrysden it looks strange. Can you see once the attached struct file in
your XCrysden environment?
Bhamu
On Thu, Dec 3, 2015 at 3:47 PM, Lyudmila Dobysheva wrote:
> 02.12.2015 11:20, Dr. K. C. Bhamu
02.12.2015 11:20, Dr. K. C. Bhamu wrote:
The Sc atom should be bonded only with O but when I see by repetition of
unit cell in X and Y-direction I saw that Sc atom is also bonded by
surrounding Sc. So it make me in doubt that whether the structure is
fine or there is any mistake in strut file.
Dear Wien2k users
I was doing mBJ calculation for a ternary semiconductor compound. I did
everything well but my unit cell is not seems fine.
The Sc atom should be bonded only with O but when I see by repetition of
unit cell in X and Y-direction I saw that Sc atom is also bonded by
surrounding Sc
I hope you have changed the "0" with the atom-number you want to emphasisze.
And: For a large cell with rather delocalized electrons it might be that
you have to enlarge the size parameter considerable. Try, just for fun,
0.2 --> 5.0 and check if you see anything.
PS: I assume, that x spagh
I used number 2 for line switch, the problem of my band structure is that
in line
0 1 0.2 # jatom, jtype, size of heavier plotting
when I change the jatom or jtype or size of heavior plotting, my band
structure doesnt have any change and remain same as defult and s, p, d, f
characters not be
Dear All
I was using Wien2k 14.2 on opensuse 13.2 peacefully. I have upgraded the
operating system to OpenSuse leap 42.1. In this version the FFTW3 appears
to be downgraded to FFTW3.3.3... from FFTW3.3.4...
When I complied Wien2k 14.2 using the previous OPTION file configuration I
got the followi
On the last screen of "siteconfig" it was telling you, that now every
user which wants to use wien2k should execute
./userconfig_lapw
This will setup the environment for you.
Am 19.09.2015 um 15:58 schrieb Mohammed S. Mohammed:
After finish the setup and when try to make
./w2web
the follow
After finish the setup and when try to make./w2webthe following massage
appeares###
# w2web starter #
# Copyright (C) 2001 luitz.at #
##
Dear Wien2k Users
I am trying to do minimization. I ran the scf with -fc 1 and resultant
forces are less than 5 i.e. these are:
GGA.scfm::FOR001: 1.ATOM 0.000201 0.00
0.00 0.00 total forces
GGA.scfm::FOR002: 2.ATOM 0.00 0.00
0.00 0.0
Hello Every one
In India we are celebrating today as teachers Day. Many of us are teachers
who direct us to correct the calculation. For these teachers I wish you a
very happy teachers Day!!!
regards
Bhamu
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Hmmm, not sure I can remember exactly what ESUM, EKIN are.
One general comment about the Wien case.output* files compared to the
simpler log files case.scf*, the later end up being collated into case.scf.
These files tend to have in them material which was at one time useful for
something, often c
On page 73 in the UG, it is outputM (with a capital M). This is
different from the outputm (with a lower case m) in your email.
Like bcc Cr, you should not use min_lapw on the TiC usersguide example
as it has "fixed" atomic positions at (0,0,0) and (0.5,0.5,0.5) [
http://www.mail-archive.com/
Dear Gavin Abo
I satisfied with your previous reply but just for query I have another
question.
I checked TiC.outputm file as mentioned on page no 73 of UG for
grep..WARN.
its shows
root@lenovopc:~/wien_work/excercise/TiC# grep :WARN TiC.outputm
:WARN : Iteration 13 occurs more th
Dear Wien2k users
I have computed electronic and optical properties of AgAlO2 compound using
mBJ potential which show indirect band gap 2.83 eV and direct band gap
4.23 eV.
The first peak in the imaginary part of the dielectric functions occurs
around 5.2 eV which lies in the UV region.
My query
[sikander.physi...@gmail.com
<mailto:sikander.physi...@gmail.com>]
Gesendet: Montag, 20. Juli 2015 10:46
An: Wien@zeus.theochem.tuwien.ac.at
<mailto:Wien@zeus.theochem.tuwien.ac.at>
Betreff: [Wien] (no subject)
Dear Wien2K user
I am facing the following prob
em.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von sikander Azam [
> sikander.physi...@gmail.com]
> Gesendet: Montag, 20. Juli 2015 10:46
> An: Wien@zeus.theochem.tuwien.ac.at
> Betreff: [Wien] (no subject)
>
> Dear Wien2K user
> I am facing the follow
wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von sikander Azam
[sikander.physi...@gmail.com]
Gesendet: Montag, 20. Juli 2015 10:46
An: Wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] (no subject)
Dear Wien2K user
I am facing the following problem in the initialization plea
Dear Wien2K user
I am facing the following problem in the initialization please help me.
Thanks in advance
regards
sikander
-6.0
LSTART ENDS
0.043u 0.014s 0:05.41 0.9% 0+0k 0+120io 0pf+0w
ERROR !!! nstop, iter, tets, test 362 1 9.99974752427E-007 nstop, iter,
tets, test 362 1 9.
I have to assume that you are using the latest version of WIEN2k (14.2),
since the version you are using is not mentioned in your email. So it
should not be a problem. However, if you are using an older WIEN2k
version, there was bug that could remove some atoms when using
structeditor's makesu
Dear Prof. Oleg
Thank you very much for your quick reply and offer for VESTA.I will work on the
suggestions of Marks and will meet again. Hopping for any suggestions from
Marks, Plaha and other Wien2k users.
bestChin
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Dear Chin,
The best expert in structure editor is Robert Laskowski. If you would like to
try VESTA, I can give some advice.
Thank you
Oleg
> On Jul 7, 2015, at 4:45 AM, chin Sabsu wrote:
>
> Dear Prof. Oleg, Prof. Blaha, and Prof. Marks
> Thank you very much for your response.
> I have tried
Dear Prof. Oleg, Prof. Blaha, and Prof. MarksThank you very much for your
response.
I have tried to terminate the surface layer by using octave program. But I
could not found any fruitful result. I went through UG also.The available tools
in UG are only limited to rotate, shift, merge, bla bla.
One comment (a pet peeve). Not to be harsh about these tools, but if you
are looking at an oxide it is very unlikely that anything you generate with
a simple tool such as any of these methods will be close to reality. Even
with semiconductors this is often not the case, as is well established for
S
Use the structeditor (see UG).
It is a very versatile tool and can create a surface from a bulk
structure with arbitrary surface index and chosen atom at the top layer.
On 07/06/2015 05:17 PM, chin Sansu wrote:
Dear Wien2k users
Is there any way to terminate atomic-layer of a surface with
There are two possibilities: use structure editor (an octave tool, which is a
part of Wien2k) or VESTA package. See this thread for details
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12541.html
Once you have the surface, layers can be removed manually to achieve a desired
t
Dear Wien2k users
Is there any way to terminate atomic-layer of a surface with particular atomic
layers in 2D cases?Like in ABC compound I want to terminate my surface layer
once with A, B and then C.I looked around previous mails but no specific
approach found.Any help will be acknowledged.
b
Dear Sikander Azam,
there seems to be agreement that DFT calculates the ground state, and
that this state is occupied at T=0 K. So there are two cases:
1) If comparison with your experiment works at some finite temperature
it stands to reason that the probability of observing the ground stat
Thanks Mr. Rahnama but the question is still there that why zero kelvin DFT
based calculations are compared with experimentally calculated values at > 0 K
temp"
thanks
Date: Tue, 9 Jun 2015 12:12:06 +
From: rahn...@hsu.ac.ir
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [W
Dear Sikander,
DFT based calculations are the ground state calculations. In this state, Energy
of system without any perturbation is minimum at Zero K.
Regards,
Rahnama
From: "sikandar azam"
To: wien@zeus.theochem.tuwien.ac.at
Sent: Tuesday, June 9, 2015 2:32:33 PM
Subject:
Dear AllPlease answer me this questionexplain why zero kelvin DFT based
calculations are compared with experimentally calculated values at >0 K temp"
with regardssikander___
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___
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SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
please instal debian7.4.1 wheezy
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SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
There is "x qtl". You can read about it in section 8.19 of the WIEN2k
14.2 usersguide starting on page 167 [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].
For 4f orbitals, there is a general set or a cubic set [
http://winter.group.shef.ac.uk/orbitron/AOs/4f/index.html ].
In cas
Dear all!
I wanted to plot the density of states for 4f degenerate states
similar to the eg and t2g states of d states. In wien2k the next successive
state generally corresponds to the degenerate states of d, but could not
make the same for f states. how to do that?
thanks in advance...
__
Hi,
I am a bit late to this thread, but I wanted to point to this earlier
post where I had the same problem:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10349.html
I /think/ I found that the error happened with gfortran but not ifort
(which might help explain how the bug
gt; wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Víctor Luaña Cabal <
> vic...@fluor.quimica.uniovi.es>
> Enviado: jueves, 23 de abril de 2015 07:54 a. m.
> Para: A Mailing list for WIEN2k users
> Cc: Victor Luaña
> Asunto: Re: [Wien] (no subject)
>
> On Thu, Apr 23,
Cc: Victor Luaña
Asunto: Re: [Wien] (no subject)
On Thu, Apr 23, 2015 at 05:56:00PM +0530, Shakeel Khandy wrote:
> I m a beginner and i want to study a compound of ABO3 type pervoskite with
> space group *pbnm*.I have got confused with the atomic positions of
> *pbnm *spacegroup.
>
On Thu, Apr 23, 2015 at 05:56:00PM +0530, Shakeel Khandy wrote:
> I m a beginner and i want to study a compound of ABO3 type pervoskite with
> space group *pbnm*.I have got confused with the atomic positions of
> *pbnm *spacegroup.
> Although the experimental atomic positions are in my hand,but the
Negative atomic position just means that someone did not properly reduce
them. Just add 1.0, or use them "as is", they should be corrected by the
code to their conventional forms.
___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern Univ
I m a beginner and i want to study a compound of ABO3 type pervoskite with
space group *pbnm*.I have got confused with the atomic positions of
*pbnm *spacegroup.
Although the experimental atomic positions are in my hand,but the problem
lies in the negative atomic positions given by experimental dat
Adding
BACKSPACE 22
before the line with the offending "WRITE" should fix the problem - make
sure that the compilation went well and you are actually using your
rebuilt version of mixer and not the original.
BTW gfortran-built binaries being slower is not a fault of gfortran
itself, you just need
Dear wien2k users:
I am a new Wien2k user . I am running version 13.1 on debian7.7.0 compiling
with gfortran. The purpose of my calculations is to get the DOS of Fe2CrAl
including the spin-orbit coupling. I am following the user guide for this
calculation.
runsp_lapw
save_lapw case_nrel
initso_l
Sir ,
thanks sir for your suggession.I got c12 a negative quantity as given
below.How can i calculate elastic constants at 0 pressure .what changes i
have to make.
Elastic parameters for cubic P phase
Title
At volume: 394.13740 bohr^3 per formula:
At calculated pressure: -.000691 a.u. o
No reasonable information - no help possible.
My guess: your structure is (very ??) wrong.
On 03/31/2015 09:51 AM, Suman Bangar wrote:
i found an error about Li,H and added H
we take rmt for Li=2.0, H=1.3, addaed H=0.95 in space group of
fm-225,in NaCl structure (B1).
Error in LAPW1
'SELECT
i found an error about Li,H and added H
we take rmt for Li=2.0, H=1.3, addaed H=0.95 in space group of
fm-225,in NaCl structure (B1).
Error in LAPW1
'SELECT' - no energy limits found for L= 0
'SELECT' - E-bottom -200.0 E-top -200.0
please suggest me
thanx
with regards
suman banger
Search the archive:
http://www.mail-archive.com/search?q=%22FERMI+-+Error%22&l=wien@zeus.theochem.tuwien.ac.at
On 3/8/2015 1:53 AM, Qasim Mahmood wrote:
Dear Wien2k Users,
I am working on alloys under pressure study during run SCF following
error occur. what should I do?
FORTRAN STOP FERMI -
Dear Wien2k Users,
I am working on alloys under pressure study during run SCF following error
occur. what should I do?
FORTRAN STOP FERMI - Error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(
Dear allI am runninig optimize I found error in LAPW2please help me in solving
this problem
Error in LAPW2
'l2main' - QTL-B.GT.15., Ghostbands, check scf files
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Thank you very much Prof Blaha and Prof Khuong.
regards
Bhamu
On Thu, Jan 29, 2015 at 9:56 PM, Peter Blaha
wrote:
> An optical band gap is usually a direct band gap (You can't change the
> momentum of the electron by photons, only if they are coupled to phonons
> too).
>
> The "experimental"
2536
*
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Dr. K. C. Bhamu
Sent: Thursday, 29 January, 2015 9:11 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] (no subject)
Dear Wien2k User
I am still waiting fo
An optical band gap is usually a direct band gap (You can't change the
momentum of the electron by photons, only if they are coupled to phonons
too).
The "experimental" gap can be both, the fundamental (maybe indirect) or
the optical gap, this depends if the "experimental gap" was measured
op
Dear Wien2k User
I am still waiting for my question.
The question is that "If a compound shows two band gaps, direct and
indirect then which one should be compared with optical/experimental band
gap?"
regards
*Bhamu*
On Fri, Jan 9, 2015 at 10:56 AM, Dr. K. C. Bhamu
wrote:
> Dear Wien2k Users
Thank you Prof. Blaha
I have one more query Which Brand is suitable for this among Dell and Lenvo?
regards
*Dr. K. C. Bhamu(Dr. D. S.
Kothari Postdoc Fellow)Thin Films & Membrane Science Lab.Department of
PhysicsUniversity of Rajasthan, Jaipu
This is not so easy to answer and depends on:
a) your budget
b) what kind of calculations you want to do (system size)
Anyway, it should be clear that a laptop will always be a "limited tool"
for high performance computing.
If possible, try to get one with an Intel I7 cpu ( not I5 or, ...!!)
I guess with 6 GB RAM will be better and with higher specifications will
work faster :)
Anyway, wait for comments from experienced users.
Regards
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Dear Wien2k Community
I am buying a Dell laptop for Wien2k. Please suggest me which one is better
for it. Should I purchase with 4GB RAM or 6 GB or any other?
Any suggestion will be highly appreciated.
regards
*Dr. K. C. Bhamu(Dr. D. S.
Kothar
Dear Wien2k Users
Optical band gap of a ternary compound is 3.5eV and by theoretical
calculations its showing two band gaps direct and indirect around 2.1 and
3.2 eV, respectively.
Which band gap I should use to compare with optical value?
regards
Bhamu
GGA+U needs a spin-polarized setup. However, you can do a nonmagnetic
calculation
using:
runsp_c_lapw -orb
Am 01.01.2015 um 12:08 schrieb Karima Karim:
Dear All
could you please let me know what change we can make to calculated SCF with
GGA+U for non magnetic (NM)
I found error
ERROR: opti
try...including case.inorb from scr directory in wien2k installed directory
On 01-Jan-2015 4:40 pm, "Karima Karim" wrote:
> Dear All
> could you please let me know what change we can make to calculated SCF
> with GGA+U for non magnetic (NM)
>
> I found error
>
> ERROR: option -orb does not exist
Dear Allcould you please let me know what change we can make to calculated SCF
with GGA+U for non magnetic (NM)
I found error
ERROR: option -orb does not exist !
what is a problem
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Hi,
In case.scf several magnetic moments are printed (their definitions
are obvious):
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL
:MMI001: MAGNETIC MOMENT IN SPHERE 1,2,3,etc.
:MMTOT: MAGNETIC MOMENT IN CELL
For instance, if the experimental value is the atomic magnetic moment in
an antiferroma
Dear Users!
Why in some of the systems huge magnetic moments are observed, say (20 to
30 bohr magnetonor even higher) whereas the experimental results are merely
4 to 5 units of bohr magneton...how to account for the number of atoms in
the unit cell and estimate a value comparable to the experiment
Hi Sikander,
most likely you made an error in the input. Unfortunately it is impossible
to say with only this information (unless I'm mistaken).
Have you successfully completed some simpler tutorials and calculations
with WIEN2k?
Cheers,
Kevin
On Fri, Nov 21, 2014 at 3:02 PM, sikandar azam
Hello Sikander,
The dos (tetra) program looks at all the eigenvalues that were produced by
the "lapw1" program that is a part of the SCF cycle. It calculates the DOS
by interpolating and summing those eigenvalues over k-points.
Most likely you need to
* change the upper energy limit for eigenval
Dear allPlease help me, I got the following error during my calculation.**
Error in Parallel LAPW1** LAPW1 STOPPED at Thu Nov 20 16:18:11 CET 2014**
check ERROR FILES!Error in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' -
ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorEr
Dear users I increased Emax from 1.5 to 1.9 in case.int file as shown and run x
tetra command but the energy rangy don't increase from 20 eV. Please help me
how to increase it.
RegardsKhan
Title -0.60 0.002 1.900 0.001 # EMIN, DE, EMAX, Gauss-broadening(>de) 3 N
0.000 # NUMBER OF
*From:* ?Kevin Jorissen? ??
*To:* ?A Mailing list for WIEN2k users?
??
*Sent:* Tuesday, 28 October 2014, 2:24:57
*Subject:* Re: [Wien] (no subject)
1. Upgrade WIEN2k ; your version is much too old. We have version
14.1 now.
2. Spend a few hours reading the users guide and do the TiC example in
the
ctober 2014, 2:24:57
Subject: Re: [Wien] (no subject)
1. Upgrade WIEN2k ; your version is much too old. We have version 14.1 now.
2. Spend a few hours reading the users guide and do the TiC example in the back
of the users guide.
3. Keep an eye out for the next WIEN2k workshop -- a great way
On 10/28/2014 10:24 AM, Kevin Jorissen wrote:
1. Upgrade WIEN2k ; your version is much too old. We have version 14.1 now.
14.2 actually ;-P
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1. Upgrade WIEN2k ; your version is much too old. We have version 14.1 now.
2. Spend a few hours reading the users guide and do the TiC example in the
back of the users guide.
3. Keep an eye out for the next WIEN2k workshop -- a great way to learn
all about WIEN2k from the experts.
We'll be happ
Dear prof.Blaha. I want to start a relax calculation for mu supercell. My
wien2k is 11. It doesnt have " -min". what should I do>
--
Mona Rahimian MSc Student
Physics Department,
College of Sciences
Shiraz University, Shiraz, Iran
E-mail address:rahimia...@ymail.com
_
Hi Khan,
Look for the "iqtlsave" parameter in the Wien User Guide.
All the best,
Luis
2014-09-25 3:51 GMT-03:00 kalsoom Khan :
> Dear All
> In SCF calculation I am getting this problem, so please help
> Error in LAPW2
> 'LAPW2' - semicore band-ranges too large, ghostbands
Dear All
I am facing this problem in calculation,, so please help
Error in LAPW2
'LAPW2' - semicore band-ranges too large, ghostbands ?
** testerror: Error in Parallel LAPW2
with regards
Sikander___
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htt
Dear All
In SCF calculation I am getting this problem, so please help
Error in LAPW2
'LAPW2' - semicore band-ranges too large, ghostbands ?
** testerror: Error in Parallel LAPW2
with regards
KKhan
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h
You should post
- your input structure
- the exact input you gave after typing "x supercell"
- the output structure
(1*1*1 means you're just replicating your original structure ... possibly
converting the lattice type -- right?)
Cheers,
Kevin
On Tue, Sep 23, 2014 at 1:39 PM, kalsoom Khan
wro
Dear All
I need your help regarding the super cell, I have the structure with two atoms,
one atom have 2 positions and the other atoms have five positions. I make the
super cell with 1*1*1, and the first atom got four positions while the 2nd atom
got 10 positions but i need three positions for t
Please some one send me the commands for calculating the
anti-ferromagnetic calculation.
i did these steps
did initialization
did changes
case.inst
The commands are given in section "4.5.4 Antiferromagnetic (AFM)
calculations" of the Wien2k 13.1 usersguide [
http://www.wien2k.at/reg_user/te
im Auftrag von "kalsoom
Khan [kkkhan.qu...@yahoo.com]
Gesendet: Freitag, 29. August 2014 14:10
An: A Mailing list for WIEN2k users
Betreff: [Wien] (no subject)
Dear All
Please some one send me the commands for calculating the anti-ferromagnetic
calculation.
i did these steps
did initia
Dear All
Please some one send me the commands for calculating the anti-ferromagnetic
calculation.
i did these steps
did initialization
did changes
case.inst
but when i give the command
runafm_lapw -p -orb -ec 0.1
stop error
case.inclmcopy files not found.
please guide me where is the problem
Dear All
Please some one send me the commands for calculating the anti-ferromagnetic
calculation.
i did these steps
did initialization
did changes
case.inst
but when i give the command
runafm_lapw -p -orb -ec 0.1
stop error
case.inclmcopy files not found.
please guide me where is the problem
Dear All please help me
I am making the supercell,
when i give
x supercell command
then i get this problem
Filename of struct file:
case.struct
Fatal Error occured:
Unknown lattice type: CYZ
Program terminated.
0.000u 0.008s 0:14.57 0.0% 0+0k 0+0io 0pf+0w
with regards
sikander
, 28 de agosto de 2014 10:23 a.m.
> *Para:* A Mailing list for WIEN2k users
> *Asunto:* Re: [Wien] (no subject)
>
>
> Dear Sikander,
>
> The program supercell just tells you that it does not want
>
> CYZ lattice. You should rewrite your original cell in a Primitive la
a.m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] (no subject)
Dear Sikander,
The program supercell just tells you that it does not want
CYZ lattice. You should rewrite your original cell in a Primitive lattice
(P instead of CYZ). Your original CYZ lattice is base-centered.
Rewrite
Dear Sikander,
The program supercell just tells you that it does not want
CYZ lattice. You should rewrite your original cell in a Primitive lattice
(P instead of CYZ). Your original CYZ lattice is base-centered.
Rewrite the CYZ (or the number of space group) in w2web to P.
Then you must d
If you would resubmit your request to the mail list WITH the structure
file, someone can possibly help.
Oleg
On Thu, Aug 28, 2014 at 9:19 AM, sikandar azam wrote:
> Dear All please help me
> I am making the supercell,
> when i give
> x supercell command
> then i get this problem
> Filename of s
Dear All please help me
I am making the supercell,
when i give
x supercell command
then i get this problem
Filename of struct file:
case.struct
Fatal Error occured:
Unknown lattice type: CYZ
Program terminated.
0.000u 0.008s 0:14.57 0.0% 0+0k 0+0io 0pf+0w
with regards
sikander
Dear All please help me
I am making the supercell,
when i give
x supercell command
then i get this problem
Filename of struct file:
case.struct
Fatal Error occured:
Unknown lattice type: CYZ
Program terminated.
0.000u 0.008s 0:14.57 0.0% 0+0k 0+0io 0pf+0w
with regards
sikander_
Dear Sikander,
Could you send me your case.struct file in an attachment and the
parameters of run
(Rmt x Kmax, Gmax, lmax, k-points in 1st Brillouin zone)?
Tomas
"
Dear Tomas Kana
Thanks for the reply, no when i give the command
run_lapw -p -ec 0.1
and this run for 3 hours and aft
Dear Tomas Kana
Thanks for the reply, no when i give the command
run_lapw -p -ec 0.1
and this run for 3 hours and after that i get this error.
with best regards
sikander
On Tuesday, August 26, 2014 2:14 AM, Tomas Kana wrote:
Hello Sikander,
Did this happen after init_lapw and run_lapw?
Hello Sikander,
Did this happen after init_lapw and run_lapw?
Did init_lapw run correctly? I think this could be some
crude error (probably changing your structure file without
proper init_lapw afterwards).
Tomas
"
Dear All
Please help me, how to solve this problem
Error in LAPW1
Dear All
Please help me, how to solve this problem
Error in LAPW1
'SELECT' - no energy limits found for atom 4 L= 0
'SELECT' - E-bottom -1.28448 E-top -200.0
with best regards
sikander
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