25.04.2013 10:45, saurabh samant wrote:
On 4/25/13, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
During init_lapw the program symmetry should write a new structfile
case.struct_st which contains the symmetry operations.
init_lapw should copy this new struct file to case.struct and thus
On 4/25/13, Lyudmila Dobysheva lyuk...@mail.ru wrote:
25.04.2013 10:45, saurabh samant wrote:
On 4/25/13, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
During init_lapw the program symmetry should write a new structfile
case.struct_st which contains the symmetry operations.
init_lapw
--
*From:* saurabh samant saurabhsama...@gmail.com
*To:* wien@zeus.theochem.tuwien.ac.at
*Sent:* Tuesday, April 23, 2013 5:52 PM
*Subject:* [Wien] (no subject)
Dear Peter Blaha wien2k users,
I was trying to reproduce results of Spinel ZnAl2O4 [ref:- Solid State
Sciences 13 (2011) 1638
, April 23, 2013 5:52 PM
Subject: [Wien] (no subject)
Dear Peter Blaha wien2k users,
I was trying to reproduce results of Spinel ZnAl2O4 [ref:- Solid State
Sciences 13 (2011) 1638-1648] with space group fd-3m (origin 2),
coordinates of Zn, Al, O at (.125,.125,.125), (.5,.5,.5) and
(.2654,.2654
Hello WIEN2k experts
I want
to study the optical properties of Al As1-x Px (x=0,0.25,0.5,0.75, 1) but I
have some problems for doing this job .Would
you mind please helping me about these problems?
1- Should I
consider a denser mesh for ordinary compound
(AlP) than alloy (Al
Dear Dr. K. C. Bhamu
Thank you for your kind response. I started it again, but according to my
previous experience I have done this for long time. Let see. I will update
the status after it.
Regards
M. Sajjad
On Thu, Apr 18, 2013 at 10:03 PM, Dr. K. C. Bhamu kcbham...@gmail.comwrote:
Dear
Hello wasim,
I4m not quite sure what happens by default but you should make sure that
the wien directory is added to your global path (and that it is
correct). Does /home/naushad/software/ contain the wien files or is it
maybe a subdirectory /home/naushad/software/wien for instance then you
Dear Lyudmila , Thank you so much for your kind information.
Best wishes
Ghazal
On Sat, Mar 30, 2013 at 5:00 PM, Добышева Людмила lyuk...@mail.ru wrote:
30.03.2013 12:07, Ghazal Bishal wrote:
i do initialization and initso and
runsp_lapw - so again , but this error was appeared . in the
Dear Wien2k users and Developer,
I am trying to calculate the optical properties of fcc Pt with spin
orbit coupling as a sample. For this I have done in the first step the
calculation SO (initialize and initso then run_lapw -so )then I
completed all the steps to start the stage x kram, using the
Hello ;
I have a calculation with mbj potential of II– (VI)2 dichalcogenides all steps
ends well but in the band struct x irrep i have this error :
trsym:cannot find class
0.4u 0.1s 0:00.58 98.2% 0+0k 0+664io 0pf+0w
So how to result this error please
Cordially mouna mesbahi
Dear Mona,
Make sure you need to use x irrep for your system; else, you may skip
this step.
Ahmad
On Tue, Apr 2, 2013 at 3:10 PM, Mouna Mesbahi mouna.mesb...@yahoo.frwrote:
Hello ;
I have a calculation with mbj potential of II– (VI)2 dichalcogenides all
steps ends well but in the band
Dear Lyudmila
thanks for your advices , i do initialization and initso and
runsp_lapw - so again , but this error was appeared . in the struct
file before so we have 3 inequvalent atoms but after so we have 4
inequvalent atoms . i send to you struct and in2c files .
Thank you very much in
On 3/30/13, Ghazal Bishal gh.bis...@gmail.com wrote:
Dear Lyudmila
thanks for your advices , i do initialization and initso and
runsp_lapw - so again , but this error was appeared . in the struct
file before so we have 3 inequvalent atoms but after so we have 4
inequvalent atoms . i send to
30.03.2013 12:07, Ghazal Bishal wrote:
i do initialization and initso and
runsp_lapw - so again , but this error was appeared . in the struct
file before so we have 3 inequvalent atoms but after so we have 4
inequvalent atoms . i send to you struct and in2c files .
Dear Ghazal,
The struct
It seems you have activated runsp_lapw in the optimize.job script, which is
ok.
But I do not understand why you have2 dstart calls and not 3 ???
And you have to find more info (error files ?) about the problem.
Make sure, your steps between different volumes are not too large.
Am
Hello ;
I have a calculation with mbj potential of II– (VI)2 dichalcogenides all steps
ends well but in the band struct x irrep i have this error :
trsym:cannot find class
0.4u 0.1s 0:00.58 98.2% 0+0k 0+664io 0pf+0w
So how to result this error please
Cordially mouna mesbahi
Dear all
I have done the optimization of antiferromagnetic calculation but Ifound the
error ; please help me to resolve this problem
Invalid null command.
FORTRAN STOP DSTART ENDS
21.6u 0.0s 3:01.98 11.9% 0+0k 3264+15712io 14pf+0w
Invalid null command.
FORTRAN STOP DSTART ENDS
21.6u 0.0s
You should probably not do it.
mBJ is a potential, not an energy functional.
Am 24.03.2013 22:09, schrieb Mouna Mesbahi:
hello user WIEN2k
please I want to know how to calculate the elastic properties with mBJ
potential
thank you in advance
cordially mouna Mesbahi
hello user WIEN2k
?please I want to know? how to calculate the elastic properties? with mBJ
?potential
thank you in advance
cordially mouna Mesbahi
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Dear developers and users,
Greetings!
We have done the spin orbit calculation (initilization calculation and
initso_lapw then runsp_lapw -so -p ).But it gives the following error
in lapw2.
we will be thankful to you if you can suggest how to overcome this
stop error
rm: cannot remove
23.03.2013 13:35, Ghazal Bishal ?:
/root/WIEN2k/CaMnO3/spin-orb/CaMnO3/CaMnO3.in2c
forrtl: severe (64): input conversion error, unit 5, file
/root/WIEN2k/CaMnO3/spin-orb/CaMnO3/CaMnO3.in2c
LAPWSO END
Dear Ghazal,
In both cases it says that your input file CaMnO3.in2c is incorrect.
Maybe
hello
I want to know please is what is WIEN2k loop if I install it in an external
hard drive in which I installed ubuntu and WIEN2k.
thank you in advance
cordially mouna Mesbahi
De?: Mouna Mesbahi mouna.mesbahi at yahoo.fr
??: wien at zeus.theochem.tuwien.ac.at
I don't understand, you would have to rephrase your question.
By the way, internal drives typically use a SATA interface. The same
calculation on an external drive that typically uses a USB interface
would likely run slower due to the slower data transfer rate of this
interface between the
Pl.email us how to get the wave functions values that are used to calculate
Tc by McMillan's formula
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Dear Wien2k users,
I am running wien version 12 on a machine of type optiplex GX 520 with
operating system ubuntu, ifor compiler aaa and math
libraries mkl
I am running this case (ZnS.struct)
Title
F LATTICE,NONEQUIV.ATOMS: 2216_F-43m
MODE OF CALC=RELA unit=ang
10.339263 10.339263 10.339263
http://www.mannlees.com/zw/rltxtltnsve6tyj6fute6bzkrmwzl.0?zx
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hello
Please I need your help I am launching a calculation leads to the Elements
constituents of compounds A2IBIICIV X4VI, mysystem will stop the cycle 7 ?in
step ?LAPW2 and I could not solve this problem
thank you in advance
cordially mouna
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wish you God's PANACEA
?
?
?
?
From: Mouna Mesbahi mouna.mesbahi at yahoo.fr
To: wien at zeus.theochem.tuwien.ac.at wien at zeus.theochem.tuwien.ac.at
Sent: Sunday, January 27, 2013 2:49 PM
Subject: [Wien] (no subject)
hello
what about the symmetry if a supercell is created.
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Dear Prof.Blaha,
thanks for your quick reply
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Dear ALL
I calculed the optimize for ferromagnetic , but I have got this Error in LAPW2
'l2main' - QTL-B.GT.15., Ghostbands, check scf files
what this?
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By reading the FAQ (http://www.wien2k.at/reg_user/faq/qtlb.html) and
searching the list (http://www.wien2k.at/reg_user/mailing_list/), you
should find useful information on this error.
On 11/28/2012 1:44 PM, Mourad Karima wrote:
Dear ALL
I calculed the optimize for ferromagnetic, but I have
how to calculate the MBJ for the band gap
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Read section 4.5.9 in the userguide
(http://www.wien2k.at/reg_user/textbooks/usersguide.pdf).
On 11/2/2012 4:51 AM, Karima Karim wrote:
how to calculate the MBJ for the band gap
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://cdoctor.com/wp-includes/bcjt04c8.php
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submission
submission
Hello
i'm working on supercell 2*2*1 , when i have executed the lstart file , i
have this error :
SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
SELECT
Dear wien users and developers,
I am working on some 3d TM oxides. With a normal scf cycle with or
without inclusion of U value, I got good convergence in energy and charge.
This oxide material is reported to have a bandgap of approx. 0.3 eV. In
GGA, I do not observe any gap. In the meantime
Please REMOVE my e-mail from your list,
?
thank you
?
Sincerely yours
--
Yrd. Do?. Dr. Sebahaddin ALPTEK?N
?ank?r? Karatekin ?niversitesi
Fen Fak?ltesi, Fizik B?l?m?
?ANKIRI
Dear WIEN2k users,
I am new to WIEN2k. I am using WIEN2k11.1. I follow the link below to
calculate the value of U parameter.
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf
But, i am not able to do so. A file is also attached in which case.inst,
case_upcore.error and steps i am
http://www.stanekstanek.pl/tkpofh.html
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hello i have wien2k_11 and my system is CuInSe2??nonmagnetic calcul , but the
system will stop? in the third scf cycle stages the??in? lapw2 it displays
error in lapw2
note: the scf cycle 1 and 2 normal ending
thank you in advance
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On 22.06.2012 13:23, Mouna Mesbahi wrote:
wien2k_11 and my system is CuInSe2 nonmagnetic calcul , but
the system will stop in the third scf cycle stages the in lapw2 it
displays error in lapw2 note: the scf cycle 1 and 2 normal ending
Dear Mouna Mesbahi,
Nobody is able to solve the problem
Dear Prof. Blaha,
I created slabs of a monoclinic structure perpendicular to the (110) and (101)
directions, with structeditor. I obtained slabs for different thickness up to
28. But when I increase the slabs thickness 29 for the (101) surface and 38
for the (110) surface, a section of the
hello
I have a calculation of a semiconductor I-III-VI nonmagnetic, but the system
will stop? in the third scf cycle stages the??in? lapw2 it displays error in
lapw2
note: the scf cycle 1 and 2 normal ending
thank you in advance
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Dear F.Tran,
thank you so much for your useful comment.
Shahram
--
?? ??? ?? ??? ??? ??? ?? ? ??? ?
?? ?? ?? ??? ??
??? ?? ? ?? ??? ? ? ???
*$h at hr@m*
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Dear Wien2k users,
can the pressure be controlled in the calculation of elastic constants?
i.e. is its value exactly equal to zero ?
please help me .
Sincerely Yours,
Shahram Soleimanpour
--
?? ??? ?? ??? ??? ??? ?? ? ??? ?
?? ?? ?? ??? ??
??? ?? ? ?? ??? ? ? ???
*$h at
Respected Prof. Blaha,
I am awfully sorry how this has happened in linkedin. I have not done
nothing with this but you had been disturbed. As you can see I m one of the
oldest user and senior too. I regret how this spam has done such thing. I
seek apology for this disturbances.
Prof.R.K.Thapa
dear wien users
I am sorry how this has happened in my yahoo mail to wien mailing list. I have
not done nothing with this but you had been disturbed.
There is a new virus in web which send unmoral?e-mail from users to others. I
seek apology for? disturbances.
Hajar Nejati
Iran
--
Dear Dr. Xavier,
Yes I have got some experimental data to compare my calculations. Once I
can fix the value of U and calcualte its band structure in bulk state, I
will need to perform its surface state calculations to compare.
Thanks for the site you provided. I will go through it for both U and
Dear Dr. Xavier and wien users,
Thank you for your kind concern to my problem. Sorry for the incomplete
information. Let me complete my few queries and cases over which I am
concerned to:
(i) I am having one oxide compound with the presence of Pt atoms having 5d
states. Because of this, I want
Dear Dr. Xavier,
Thank you very much for your prompt reply and for your useful comments.
Now I understand how it works.
For the Platinates or iridates because of their extended orbitals, the U
value is small as explained from literature. So basing on the literatures,
I choose 1-2 eV. to check
Hello!
i'm trying to use supercell in order to determine electronic structure for
ternary alloy.
When i have generated 2*2*1 supercell , i have noted that the new lattices
parameters (a,b,c) are very large camparatively with the starting lattices
parameters
for exp: a=3.59 A? , with supercell, a
You provide very poor information concerning your calculation. As a
consequence it appears difficult to help you.
I can simply say that if you have used a supercell 2a x 2b x c, then a'
= 2a = 7.18 A? at the beginning.
If after the geometry optimization you have obtained a' = 7.5 A?, it
means
Have you got any interesting experimental data to compare your
calculations and then have a better idea of the U value?
The U value is not only dependent of the element and orbital, but also
on the dimensionality and interactions (covalency) of the compound.
I would then say that the choice of
Dear all users
I encountered an error during my supercell+so calculations and regarding the
force majeure situation I'm in, I am in need of your emergency assisstance!
In spite of all without errors scf runs(without so and with so both), I
encountered error in parallel lapwso just in x lapwso -c
I using the primitive cellBecause we dent nospacegroup for Ni doped SrTiO3 are
youknow? give mi
salut
I need calcul simple for propret? structural at Ni doped SrTiO3, I use
primitive Cell, not spacegroup ( p ) I used the structure to attached and in
initialization utilise separation energie=-6,? Rmt*Kmax=5 and K piont =1, but
at scf (cucle 1 LAPW2C not finished and this is case dafile
Dear all,Thank you so much for your useful
guides,
I should round up the result of
L/P*M/Q*N/R,isn't it?
e. g. I round up 1228.25 to 1229 or 1230
In addition, for completing the
information of my work, I'm going to plot the dos and band structure
Best regards
--Saba Sabetti
-- next
I think you misunderstood my email. If you do head -1 case.klist
then on the right you will see the actual mesh that was used, e.g.
240 k, div: ( 6 6 6)
Here the mesh is 6x6x6. If you do x kgen you will see that on the
right it says (0 allows to specify 3 divisions of G). Therefore for
a
Dear WIEN2K users,
I just compiled WIEN2k_09.2 on linux supercomputer using Intel-10.0.023 and
mkl-10.0.023. There is no problem to compile all the excutable files. But When
I tried to run the run_lapw -p -i 40 -ec .001 -I. There is always something
wrong as following in case.daylife
You need to establish password-less ssh. Google how to do this.
2012/1/23 Yin Wanjian wanjianyin at hotmail.com:
Dear WIEN2K users,
? ? I just compiled?WIEN2k_09.2 on linux supercomputer using Intel-10.0.023
and mkl-10.0.023. There is no problem to compile all the excutable files.
But When
N.B., you might also have specified the node names incorrectly.
On Mon, Jan 23, 2012 at 8:45 AM, Laurence Marks
L-marks at northwestern.edu wrote:
You need to establish password-less ssh. Google how to do this.
2012/1/23 Yin Wanjian wanjianyin at hotmail.com:
Dear WIEN2K users,
? ? I just
Jan 2012 08:46:52 -0600
From: L-marks at northwestern.edu
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] (no subject)
N.B., you might al! so have specified the node names incorrectly.
On Mon, Jan 23, 2012 at 8:45 AM, Laurence Marks
L-marks at northwestern.edu wrote:
You need
I have already tried the dituted semicondictors please i want to ask you if it
is obliged to pass by the generation of supercelle to add the impurity
thank you in advance
cordially mouna Mesbahi
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From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Mouna Mesbahi
Sent: Friday, January 20, 2012 4:07 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] (no subject)
I have already tried the dituted semicondictors please i
at zeus.theochem.tuwien.ac.at
Subject: [Wien] (no subject)
I have already tried the dituted semicondictors please i want to ask you if it
is obliged to pass by the generation of supercelle to add the impurity
thank you in advance
cordially mouna Mesbahi
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*Sent:* Monday, January 9, 2012 12:38 PM
*Subject:* [Wien] (no subject)
Hello ; I am running wien version 11 on a machine of type dell N5010 ,
fortran compiler pgf and math libraries gcc. I'm working on a spinel
structure CuCrZrSe4 I solved the problem of R0 and RMT but now I have a
problem
* Hello ;
* I am running wien version?11 on a machine of type?dell N5010?,
fortran compiler?pgf and math libraries gcc.
* I'm working on a spinel structure CuCrZrSe4 and I have a problem with
it lstart m'affiche: Commandline: x lstart-up
Program input is: 13 -6.0
??
2011/12/30 susanta mohanta susanta.phy at gmail.com:
Dear mauna,
1) You can reduce the R0 values for corresponding atom(s) in the case.struct
files to get rid of the R0 problem.
Yes
2) You need a lower energy cutoff to reduce the core leakage.
Maybe. You should look at the RMT's carefully
I'm pretty sure you messed up the struct file when changing R0 manually.
The numbers in this file are position dependent, so you must REPLACE, but not
INSERT/DELETE
any character.
I'd recommend you use w2web to generate the structures.
Am 30.12.2011 15:15, schrieb Mouna Mesbahi:
# Hello ;
# I
There is little information on what you did - my guess is a problem with
gnuplot ... is it installed?
Martin Pieper
On Mon, 5 Dec 2011 10:39:53 +0800, bakhtiar ul Haq
bakhtiarjadoon at gmail.com wrote:
Hi Dear Wien usres!
I am running wien version 2011 on Fedora 15. The purpose of my
Dear Prof. Blaha
I want to use Boltztrap code for calculating Transport properties. As I know, I
need case.energy, case.struct, and case.intrans. But I did calculation on PC
with 8 core parallel. Therefore now I have 8 case.energy from case.energy_1 to
case.energy_8. How can I use them for
You have to combine them. Simply concatenate them (cat command) and then
remove the header-lines from all the different cases (except the first one).
Am 10.11.2011 11:52, schrieb ali ghafari:
Dear Prof. Blaha
I want to use Boltztrap code for calculating Transport properties. As I know,
I
There is a utility script that comes with BoltzTraP called gather_energy.pl
that does just that.
Greg
On Thu, Nov 10, 2011 at 7:53 AM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:
You have to combine them. Simply concatenate them (cat command) and then
remove the header-lines from all
Thanks a lot for your explanation.
Margo
- Original Message -
From: Parker, David S. parke...@ornl.gov
To: 'A Mailing list for WIEN2k users' wien at zeus.theochem.tuwien.ac.at
Sent: Thursday, October 06, 2011 7:14 PM
Subject: Re: [Wien] (no subject)
Margo, no one knows
Dear users of Wien2k,
I have a question about BoltzTraP code.
In this program to simplify the Boltzmann equation the relaxation time
approximation is adopted and relaxation time is kept constant. But what is the
value of this parameter?
Margo
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Dear Professor Blaha ??and Others ??
Hi
I have searched the user guide, but I could not solve my problem that way.
I added Hubbard potential to d-orbitals for Ti atoms and Zr atom in the
BaZr0.09Ti0.91O3compound, as follow, but it didn?t converge in the SCF cycle.(
structure file included 10
It is hard to be certain from what you sent. If the scf ran without
error, then there are probably no errors in your formats (which have
extra carriage returns from pasting into an email I suspect). Check
your case.scforbup (and scforbdn) as well as case.outputorbup (and
dn), as well as the top of
Dear Prof. Blaha and Wien2k users
i have compiling the parallel part of wien2k_09.2 but when i run the run_lapw
comande? i get this message any suggestion and help please
i have a duelcore proce with opensuse 10.3 64bits, fortran compiler ifort, c
compiler icc +mkl libraries and mpich2
Dear Wien2K users and Prof. Blaha,
I was trying to run hcp system, Zn and test 2Doptimize on it. I have
got two problems here;
1. I find that at V/V0=1(i.e. at 0% compression), in the scf file, the ?Energy
to separate low and high energystates:? appears strange, this value given in
for calculation optical properties with GGA+U+SO what do I?
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Thankyou very much for the suggestions. I tried both, but didn't get
the structure I was hoping
to get. Second one seemed simpler. About the second option, where I
generate two bulk slabs, one for Fe and one for MgO,
I have some questions.
1. I first generated the Fe struct input, then used the
Thanks Kurt for the kind response.
SG
-Original Message-
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kurt
Lejaeghere
Sent: Saturday, June 26, 2010 12:42 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien
Dear wien users,
I want to creat a case.clm type file containing
spin density(rhoup-rhodown).
Does anybody know how I can do it?
Thanks in advance.
--
Shekoufeh Khosravi
Isfahan University Of technology
Isfahan, Iran
*
-- next part
To: ??
Cc: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] (no subject)
I do not find any problems. You have probably used too many trial
files in the same directory, maybe with too small a cut-off energy. I
recommend you start over in a new directory with only the same
struct-file
or any system?
Thanks
SG
-Original Message-
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kurt
Lejaeghere
Sent: Friday, June 25, 2010 1:21 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] (no subject)
You asked
I do not find any problems. You have probably used too many trial
files in the same directory, maybe with too small a cut-off energy. I
recommend you start over in a new directory with only the same
struct-file. You should use a cut-off energy of -7 since clear
semi-core states can be
Can any one tell me about the changes I need to make?while?doing volume
optimization for magnetic systems.Please write which switches are to be
uncommented just befor running the run optimize
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Dear Dr. Ibrahim, El-Said
We hope you find it informative.
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64 bit type CPU
Environment ( WIEN2k_09 )
Linux OS : openSUSE 11.2 (64 bit type)
CPU : intel Core2 Quad
Compiler : l_cprof_p_11.1.069_intel64
(Fortran : ifort, C :
Dear users,
I'm working on the supercell approch, for determine the electronic properties
of In1-xSnxS alloy. When i have constructed the supercell of this alloy, i have
found that the initial space group have changed from orthormbic structure to
monoclinc one. My question is: I work with the
I am running wien version 95 of wien2k.
The purpose of my calculations is to get quantity lattice parameter 0f pyrite
CH2(u-0.15).
I am running this case (pyrite.struct) using this input :RKmax=6.5 ,
Gmax=26.0(in initialize)
because with?greater RKmax,I?should have Gmax?greater than 26.0 .
I
Respected Prof.Blaha,
? I am working on ZnO(wurtzite structure). when i run optimization for
spinpolarized calculation an error occurscan't open unit 18,INITLAPW is
unsuccesfully aborted applied,but it run successfully when spin is not applied
,on the same Rmt's for ZnO.
please help to run
Dear users
I know i can extact Alm , Blm , U and Udot coefficients of the APW basis
wave function for basis atom in each k point from Case.almblm and
Case.radwf files.
now I have a question about wave function.
How can i extract the wave function of other atoms in unit cell ?
should i
Lene pisze:
I am running wien2k_08 on fedora11, intel fortran compiler11and math
libraries intel mkl10
I'm just starting to run the example TiO,and when it comes to
initialize calculation,it always reply argv1: Subscript out of range.
Could you please send me a mail about how to fix this
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