Respected prof
Thanks Sir Gavin Abo
with best regards
sikander
On Wednesday, August 20, 2014 6:25 AM, Gavin Abo wrote:
'LAPW1 crashed' is commonly from a preceding error like
rsh: command not found
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01194.html]
or
can't open
'LAPW1 crashed' is commonly from a preceding error like
rsh: command not found
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01194.html]
or
can't open unit
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01445.html]
or
lapw1c: command not found
[http
Dear All Please help me,
I am doing calculation using mBJ, the calculation for the first step is OK, but
when i do the second step i get this problem
lapw1 crash
Even i tried the mBJ calculation for 7 compound... but getting the same problem.
so please help me that how to solve this..
with best r
See section "5.3 Structure optimization" in the Wien2k 13.1 usersguide
[http://www.wien2k.at/reg_user/textbooks/usersguide.pdf]. There you
should find what options are available for structure optimization of
tetragonal and orthorhombic lattices.
On 8/18/2014 2:05 AM, kalsoom Khan wrote:
Dear
Dear all
please help me, how to optimized the structure for tetragonal and orthorhombic
symmetry
with best regards
kkhan
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Dear all
I have a GGA+U+SO calculation with wien2k-11 I have different result between
band structure and Dos
so,what is problem
please help me
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Dear All
I am facing some problem in two of my compounds, i did the doping in both
compounds, when the calculation completed, I checked the band gap with the
command
grep GAP *.scf
which shows the band gap 3.56 and 2.98 eV, but Band structure and density of
states plot shows its metallic nature.
De: wien-boun...@zeus.theochem.tuwien.ac.at
en nombre de sikandar azam
Enviado: jueves, 31 de julio de 2014 04:20 a.m.
Para: Wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] (no subject)
Dear All
PLease help regarding this problem
> sgroup (11:02:38) Error: duplica
Dear All
PLease help regarding this problem
> sgroup (11:02:38) Error: duplicated atoms found! Atoms #1 and #3
> coincide.
Error: duplicated atoms found! Atoms #1 and #3 coincide.
diff: Sr.outputsgroup: No such file or directory
diff: Sr.outputsgroup1: No such file or directory
Error: dupli
Dear All
PLease help regarding this problem
> sgroup (11:02:38) Error: duplicated atoms found! Atoms #1 and #3
> coincide.
Error: duplicated atoms found! Atoms #1 and #3 coincide.
diff: Sr.outputsgroup: No such file or directory
diff: Sr.outputsgroup1: No such file or directory
Error: dupli
WARNING: YOU MUST MOVE THE ORIGIN (see wa.outputs )
YOU SHOULD PROBABLY ACCEPT THE STRUCT-FILE FROM SGROUP
( case.struct_sgroup )
As the program tells you, the problem can probably be solved by
accepting the struct file from sgroup.
STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL (see c
Dear All
I am making the supercell but i am facing some problem
-> continue with symmetry (old case.struct) or use/edit case.struct_sgroup
? (c/e)
c
> symmetry (11:42:54) alpha(3) .lt. 89.8; reset to 90.1
alpha(2) .gt. 91.0; reset to 90.1
0.000u 0.020s 0:00.04 50.0% 0+0k 256+128io
Dear User
Please help me that how to solve this problem
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization
(between 0.97 and 1.0) to select core state
-10.0
LSTART ENDS
0.268u
Usually GGA leads to slightly larger magnetic moment than LSDA.
On Thu, 17 Jul 2014, sikandar azam wrote:
Dear All
Please answer me this question
why we have different spin polarization values by using LSDA and GGA
with regards
sikander
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Dear All
Please answer me this question
why we have different spin polarization values by using LSDA and GGA
with regards
sikander
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Dear All
I am getting the following problem in calculating the band structure,
azam@minos:~/APdCu(Se2)(Se3)/mBJ/APdCu(Se2)(Se3)$ x spaghetti -up
SPAGH: Read band energy from case.output1
Segmentation fault (core dumped)
2.376u 0.300s 0:02.92 91.4% 0+0k 15288+303440io 2pf+0w
error: command /s
need to run it few times.
*De:* wien-boun...@zeus.theochem.tuwien.ac.at
en nombre de sikandar azam
*Enviado:* martes, 15 de julio de 2014 04:35 a.m.
*Para:* Wien@zeus.theochem.tuwien.ac.at
*Asunto:* [Wien] (no subject)
Dear
@zeus.theochem.tuwien.ac.at
Asunto: [Wien] (no subject)
Dear All
Please help me how to solve this problem
Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' -
E-bottom -200.0 E-top -200.0
with regards
sikander
Dear All
Please help me how to solve this problem
Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0
'SELECT' - E-bottom -200.0 E-top -200.0
with regards
sikander
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Dear All
Please help me, I am running the scf but got this problem
6,'Nb3O7F.outputsum', 'unknown','formatted',0
8,'Nb3O7F.scfdm', 'unknown','formatted',0
17,'Nb3O7F.clmval', 'unknown','formatted',0
20,'Nb3O7F.struct', 'old', 'formatted',0
21,'Nb3O7F.scf2', 'unknown','formatted'
It is looking for the Wien2k executable file called 'nn' in the
directory '/home/mohamed/Desktop/wien/', but cannot find it, which is
why you are getting the error 'Command not found'.
The WIENROOT environmental variable in .bashrc might not be pointing to
the directory of the Wien2k installat
Dear
after l'instaltion of wien2k -11 I have this problem
Commandline: x nn
Program input is: "2 "
/home/mohamed/Desktop/wien/nn: Command not found.
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command /home/mohamed/Desktop/wien/nn nn.def failed what this
problem please
thanks
__
That could happen if the format of the cif file is not compatible with
cif2struct or the cif file is bad (has incomplete information)
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10456.html].
You could try to make a compatible cif file with VESTA as mentioned in
the previo
Dear All
Please help me, when i give the command
cif2struct .cif wrong syntax in _symmetry_equiv_pos_as_xyz:record9
component 1
i get this problem.
so please help me that whats wrong with the file.
with regards
sikander
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You must learn to supply sufficient information, such that we can help.
The compound "425319" does not tell us anything.
I expect that even your struct file is wrong and does not represent the
structure you want to describe. But without details nobody can help.
PS: If you are "lucky", only ca
Dear All and especially Sir Peter Blaha
I am facing this problem
0.160u 0.004s 0:06.08 2.6% 0+0k 0+1872io 0pf+0w
ERROR !!! nstop,iter,tets,test 362 1 9.99974752427E-007
nstop,iter,tets,test 362 1 9.99974752427E-007
You have to change your atomic configuration in 425319.inst
Please hel
Dear User
Please help me, how to solve this problem
** Error in Parallel LAPW1
** LAPW1 STOPPED at Fri Jun 27 10:34:50 CEST 2014
** check ERROR FILES!
Error in LAPW1
'SELECT' - no energy limits found for atom 1 L= 2
'SELECT' - E-bottom -200.0 E-top -200.
Start over in a new directory. Copy just the struct file into the new
directory. (But there are chances, that your struct file is wrong too).
On 06/26/2014 10:41 AM, sikandar azam wrote:
Dear User
In the initialization i got this problem
> dstart -p (10:38:51) running dstart in single mode
Dear User
In the initialization i got this problem
> dstart -p (10:38:51) running dstart in single mode
forrtl: severe (24): end-of-file during read, unit 81, file
/auto/plzen1/home/azam/azam//.rsp
Image PC Routine Line Source
dstart
It is mentioned in the userguide when the file case.struct is described:
-> atomic positions are specified in fractional coordinates.
Cheers
Xavier
Le 24/06/2014 14:21, sikandar azam a écrit :
Dear All
Please clear me that the atomic position which we are using in wien2k
are in cartesian coo
Dear All
Please clear me that the atomic position which we are using in wien2k are in
cartesian coordinates or in fractional.
with regard
azam___
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Dear all
Please help me, I am facing this problem
** Error in Parallel LAPW1
** LAPW1 STOPPED at Thu May 29 09:29:44 CEST 2014
** check ERROR FILES!
Error in LAPW1
'SELECT' - no energy limits found for atom 1 L= 2
'SELECT' - E-bottom -200.0 E-top -200.0
Dear wien2k
I 'am doing calculation of supercell ,I think that this error
At line 130 of file supercell.f (unit = 5, file = 'stdin')
Fortran runtime error: End of file Program generates supercell from a WIEN
struct file. Filename of struct file: Number of cells in x direction: Number
of cells
Dear Sir Luis
Thanks for your kind reply.
with regards
sikander
On Friday, May 30, 2014 3:41 PM, Luis Ogando wrote:
Hi Sikander,
Try to accept the case.struct suggested by sgroup and see what happens.
Other option is to use "x patchsymm" and use the case.struct generated.
You have
Environmental variable SCRATCH is likely not set properly
[https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01470.html].
It is recommend to use "./", but the error message indicates that it is
likely set to "y".
On 5/31/2014 2:31 PM, Karima Karim wrote:
Dear wien2k comunity
Dear wien2k comunity
I have wien2k 11 installed
I am doing the initialization but getting this problem
Error in LAPW1
'INILPW' - can't open unit: 10
'INILPW' - filename: y/CeO2.vector
'INILPW' -
Hi Sikander,
Try to accept the case.struct suggested by sgroup and see what happens.
Other option is to use "x patchsymm" and use the case.struct generated.
You have a problem with the symmetry operations. Have you edited the
case.struct keeping the previous symmetry operations ?
All t
Dear All
I am doing the initialization but getting this problem,
check in .outputsgroup for proper symmetry, compare
with your struct file and later with .outputs
sgroup has also produced a new struct file based on your old one.
If you see warnings above, consider
Your RMT spheres are too small, such that there is quite big
core leakage. If possible, choose larger RMT spheres.
On Thu, 29 May 2014, sikandar azam wrote:
Dear ALl
I am doing the initialization and got this problem
13
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry
Dear ALl
I am doing the initialization and got this problem
13
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization
(between 0.97 and 1.0) to select core state
-9.8
:WARNING:
Dear Wien2k users and developers,
I am trying the supercell calculations, l created the
supercell structure file and replaced one of the atom with Bi. I have some
query regarding this, how to replace an atom with particular valency (Bi+5.
Bi+3).
Please help me regarding this.
Dear Sir
Thanks a lot for your kind reply.
with regards
sikander
On Wednesday, May 28, 2014 4:38 PM, Stefaan Cottenier
wrote:
> I am doing the initialization, and got this problem
The problem starts here:
> LSTART ENDS
> 0.408u 0.000s 0:25.84 1.5% 0+0k 8+5248io 0pf+0w
> ERROR !!! n
I am doing the initialization, and got this problem
The problem starts here:
LSTART ENDS
0.408u 0.000s 0:25.84 1.5% 0+0k 8+5248io 0pf+0w
ERROR !!! nstop,iter,tets,test 28 1 9.99939225290E-009
nstop,iter,tets,test 28 1 9.99939225290E-009
You have to change your atomic configurati
Dear All
I am doing the initialization, and got this problem
> lstart (15:23:50) SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
13
SELECT ENERGY to s
Hi,
the file AmO2.joint is created by the joint package and then used by the
kram package. Did you execute "x joint" before "x kram"?
F. Tran
On Fri, 2 May 2014, Karima Karim wrote:
Dear user
I want to calculate the opticle properties of the tetragonal but I have the
probleme
Invalid null
Dear user
I want to calculate the opticle properties of the tetragonal but I have the
probleme
Invalid null command. AmO2.joint
could not be opened - check def-file
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w _
Does the file have read access?
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07711.html]
Have you tried adding "-I/opt/intel/composer_xe_2013.5.192/mkl/include"
after $(FOPT) in the Linker Flags?
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02846.html]
Dear users,
I tried to compile WIEN2k_13.1 on ssuse13.1,but the following errors appears:
compilation aborted for W2kinit_tmp_.F (code 1)
make[1]: *** [W2kinit.o] Error 1
make[1]: Leaving directory `/root/wien2k/SRC_lapw1'
make: *** [complex] Error 2
error #5102: Cannot open include file 'mkl_vml
The message is so vague that it is unlikely that anyone can or will
help you. Recently there seems to be many similarly vague questions on
the listserver, and asking such questions won't get you anywhere.
As a professional scientist, it is your job to do some work first to
better understand what y
Dear All
Please some one help me in providing the information or research paper, for
comparing the results of SEM and TEM with the work done on Wien2k. So please
some one tell me can we do this comparison? if yes then please send me some
informations.
with best regards
KKHAN_
you probably did a bandstructure before that, or a non-parallel calculation or
You need eigenvectors on the regular tetrahedral k-mesh.
x lapw1 -p
x lapw2 -p -qtl
Am 12.04.2014 19:14, schrieb sikandar azam:
Dear All
Please help me, I am calculating the density of states but when i give th
Dear All
Please help me, I am calculating the density of states but when i give this
command
x lapw2 -p -qtl
i get this error
Error in LAPW2
'FERMI' - number of k-points inconsistent when reading kgen
'FERMI' - check IN1 and KGEN files!
so please help me in solving this problem.
WIth regards
Thanks for the email, sir i have problem in three struct.file.
please sir find in attachment.
Your structure files are not valid (coinciding atoms). Before the error
message about case.inst appears, there must have been other error
messages (case.outputsgroup and case.outputs). You'll have t
I make the new directory and only transferred the struct.file but
getting the same problem.
Then please send your case.struct.
Stefaan
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Dear SIr Stefaan
I make the new directory and only transferred the struct.file but getting the
same problem.
with best regards
KKHAN
On Saturday, April 5, 2014 9:07 PM, Stefaan Cottenier
wrote:
It is very likely that your case.inst file is not consistent with your
case.struct. You might have
It is very likely that your case.inst file is not consistent with your
case.struct. You might have been trying various things in this folder,
and eventually started init_lapw with an inappropriate case.inst
present? Delete case.inst, start init_lapw again, and the problem will
probably have d
Dear All
I am doing SCF but i get ths problem in initialization
> lstart (20:57:50) SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
13
SELECT ENERGY t
Apparently, there is a problem with the file case.dmatup/dn which
contains the density matrix. The 1st thing to do is to check that your
input files case.indm and case.inorb are ok and consistent with each
other.
On Thu, 27 Mar 2014, kalsoom Khan wrote:
Dear All
Please help me
i am doing calcu
Dear All
Please help me
i am doing calculation by using GGA+U, but i get this problem
forrtl: severe (24): end-of-file during read, unit 10, file
/auto/scratch/azam/job_4443022.arien.ics.muni.cz/case/case.dmatup
Image PC Routine Line Source
orb
Thanks Sir Peter Blaha for the reply... Ok i will try again
On Monday, March 24, 2014 10:34 AM, Peter Blaha
wrote:
2 possible sources of error:
a) Your struct file is wrong. What are your RMT radii ? Are the
distances (case.outputnn) in agreement with experiment ??
b) your case.inst file
2 possible sources of error:
a) Your struct file is wrong. What are your RMT radii ? Are the
distances (case.outputnn) in agreement with experiment ??
b) your case.inst file is wrong since you started once with a wrong
structure. rm Ce2PdIn8.inst; then do the initialization again.
On 0
Dear All
Please help me, i am doing initialization but i get this error
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
13
SELECT ENERGY to separate core and valence states:
Salut Racha,
Pour obtenir des réponses, vous devez poser des questions en anglais, sinon
suivre les étapes indiquées dans le guide PDF ci-joint
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
Bon courage
Le 23 mars 2014 21:01, racha nour a écrit :
> slt, SVP j'ai besoin les étapes d'ins
slt, SVP j'ai besoin les étapes d'installation du code wien2k sous linuxmerci
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99% probability is that you used positions with too low an accuracy or
made some similar mistake as you have atoms which are 0.00113 au
apart.
On Fri, Mar 14, 2014 at 11:34 AM, kalsoom Khan wrote:
> Dear All
> I am rung the scf for one of the compound, but it give me this error
> init_lapw
> nex
Dear All
I am rung the scf for one of the compound, but it give me this error
init_lapw
next is setrmt
Automatic determination of RMTs. Please specify the desired RMT reduction
compared to almost touching spheres.
Typically, for a single calculation just hit enter, for force minimization
use 1-5; f
Thank you so much sir for your kindly response.
Thanks & Regards,
Jyoti Jaiswal
On Wed, Feb 19, 2014 at 2:18 PM, Gavin Abo wrote:
>
> I want to know, can i calculate optical properties of thin film from
> Wien2K.
>
>
> Yes, others have done this. For example, the article titled "Atomistic
I want to know, can i calculate optical properties of thin film from
Wien2K.
Yes, others have done this. For example, the article titled "Atomistic
Modeling of Optical Properties of Thin Films"
[http://onlinelibrary.wiley.com/doi/10.1002/adem.200600128/abstract]
uses OPTIC, which is descri
Dear Wien2k users,
I want to know, can i calculate optical properties of thin film from
Wien2K.
Please help me.
Thanks & Regards,
Jyoti Jaiswal
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Dear Wien2k users,
I want to know, can i calculate optical properties of thin film from
Wien2K.
Please help me.
Thanks & Regards,
Jyoti Jaiswal
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Dear Saleem (saleemayaz...@yahoo.com)
You have missed the calculation of densitymatrix. You just add -dm in your
command.
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I use an open core treatement
I guess you know that "open core" treatment of 4f states is a crude
approximtion and usually LDA+U is "better".
I change the energy parameter of the f-electrons in GdH22,5.in1 file to
something like -1.0 Ry to avoid to be found the 4f-states by the lapw1,
see th
The "f" density is not simply the 4f valence electrons, it includes be
the higher-order harmonics of other states. Remember that Wien2k is
not an orbital-based code, and does not "tell" electrons which states
to occupy. Look in case.outputc(up/dn) for lines following
Number of Points for nucleus
Le Mercredi 29 janvier 2014 13h39, zahia ayat a écrit :
Dear wien2k developers and users
I am interested in studying a compound GdH2,25.
I use an open core treatement
I change the energy parameter of the f-electrons in GdH22,5.in1 file to
something like -1.0 Ry to avoid to be found th
Wien2k will likely work fine on 13.04.
However, the Ubuntu developers have or will drop support of 13.04 soon
[http://askubuntu.com/questions/239278/how-long-will-ubuntu-13-04-be-supported-for].
So you can see why it is likely better to use 12.04LTS.
If you use an ifort compiler and want supp
i am a new user of Wien 2K. Whether ubuntu 13.04 suits well for Wien2K or else
Ubuntu 12.04LTS has to be installed.
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Dear all wien2k users
I am runing the scf for GGA+U+SO with ferromagnetic
I found in Density of states up and dn are différents not similar but
the electronic band up and band dn are similar semiconductor of the small
gap
what is the probleme
thanks
rahimia...@ymail.com
--
Mona Rahimian MSc Student
Physics Department,
College of Sciences
Shiraz University, Shiraz, Iran
E-mail address:rahimia...@ymail.com
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A good starting point will be the mailing list search:
http://www.mail-archive.com/search?q=supercell&l=wien%40zeus.theochem.tuwien.ac.at
Oleg
On Mon, Dec 30, 2013 at 8:53 AM, Mouna Mesbahi wrote:
>
> Hello user’s wien2k
> I want study the structure of Cu2SnS3 but in this structure Cu and Sn ar
Hello user’s wien2k
I want study the structure of Cu2SnS3 but in this structure Cu and Sn are in
the same position so
it might be possible to do the calculation instead with a supercell
can any one tell me How creating the supercell for partial occupancies
thank you in advance
Dear wien2k de authors and users
Iam calculating GGA+U+SO please I want to know how to
calculated spin–orbital coupling (SOC) effects might be important to
electronic structure descriptions . SOC makes americium 5f orbitals to split
into the lower j = 5/2 (f5/2) and higher j = 7/2 (f7/2)
Hello Ahmed,
Locally you should be able to access it as http://127.0.0.1:7889 .
Remotely you should use the ip or hostname the machine has in your network.
Ensure no firewall such as iptables or apf is configured to block the
service.
Kind regards,
Michael Sluydts
ahmed amine schreef op
hello dear users
i'm using WIEN2k 13 with opensuse 12.3
i have a problem, firefox can not open w2web
don't recognize my w2web server
so i try to re install w2web hello dear users
i'm using WIEN2k 13 with opensuse 12.3
i have a problem, firefox can not open w2web
don't recognize my w2web server
so
It means there is an error when running the program dstart.
Most likely you are in the initialization ??
And most likely you made some error and there was actually a previous
error which you overlooked.
PS: You have to "learn" how to post questions, such that you can get
meaningful answers.
Hi Peter,
what does this error mean :
DSTART - Error
Have a nice day!!
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12.11.2013 18:04, kalsoom Khan wrote:
i am doing the SCF for the BaAlSiH compound but when they ask from me
the K-points, so when i give the K-points this give me this error
-> continue with dstart or execute kgen again or exit (c/e/x)
kgen has executed, it is dstart which has a problem:
Dear All please help me,
i am doing the SCF for the BaAlSiH compound but when they ask from me the
K-points, so when i give the K-points this give me this error
0.161u 0.010s 0:07.86 2.1% 0+0k 0+0io 0pf+0w
-> continue with kgen or edit the BaAlSiH.inst file and rerun lstart (c/e)
c
-
It does not get better, when you repeat the same email several times.
We (or I) don't understand your problem. It is quite natural that
case.energy is changing after "x lapw1 -band".
Am 10.11.2013 01:37, schrieb Karima Karim:
Dear Gavin
the LaO2.energydn file.
is 198.34700198.7200.24747 0
Dear Gavin
the LaO2.energydn file.
is 198.34700198.7200.24747 0.23247 0.23247 0.23247 0.23247 0.23247
0.23247 0.23247 0.23247 0.23247 0.23247 0.0
-1.65300 -1.3 0.24747999.0 0.23247
0.23247997.0999.0999.0999.0999.0999.0
199.27000200.23247 0.
Dear All
I have wien2k-11
I am runing the scf for GGA+SO the energy up file is :
198.36300198.7200.25800 0.21800 0.21800 0.21800 0.21800 0.21800
0.21800 0.21800 0.21800 0.21800 0.21800 0.0
-1.63700 -1.3 0.25800999.0 0.21800
0.21800997.0999.0999.0999.0
Dear all
Thank you very much for your suggestion
I am facing the problem in structure band , when i am doing thex lapwso -up
-orb , so this give me error
what is the problem .please help me
Commandline: x lapwso -up -orb
Program input is: ""
forrtl: severe (24): end-of-file during re
I have calculated the GGA+U+SO
I have the warning
WARNING: The EFG-MATRIX is a NULLMATRIX !
WARNING: The EFG-MATRIX is a NULLMATRIX !
what is the probleme,please help me
thanks
start (Tue Nov 5 07:35:50 CET 2013) with lapw0 (40/99 to go)
cycle 1 (Tue Nov 5 07:35:50 CET 2013) (40/9
Something went wrong during the initialization of SO + spin-pol.
and after breaking of cubic symmetry, you still have a wrong LM list in the clm
files.
You are probably using an older Wien2k version ??
rm case.clmsum_old case.clmup_old case.clmdn_old
rm *.broyd*
x mixer
runsp -so -orb ...
Am
Dear all
I have the calculated the GGA+SO+U I have
WARNING .please what is the probleme
thanks
cycle 1 (Mon Nov 4 23:14:34 CET 2013) (40/99 to go) > lapw0
(23:14:34) WARNING: The EFG-MATRIX is a NULLMATRIX ! WARNING: The EFG-MATRIX
is a NULLMATRIX !
9.9u 0.1s 0:10.15 99
I want to do a optimization for a compound LaO2 phase orthorhombic space groupe
pnma-62
please help me to find the position ( internal parameters).___
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Dear Oleg Rubel,
I have calculated the spontaneous polarization for BiCoO3 in tetragonal
structure, and then,
I have got different results between [0 - 2] range and [-1 - +1] range.
Please I have some questions:
- What is the significance of negative values of total polarization ?
- Why the v
sendet: Dienstag, 29. Oktober 2013 11:40
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] (no subject)
sorry as i have not posted the problem in better way,
Actually i am calculating the bandstructure of a halfmetallic heusler alloy.
instead of a semiconductor as it should be in the spin down
sorry as i have not posted the problem in better way,
Actually i am calculating the bandstructure of a halfmetallic heusler
alloy. instead of a semiconductor as it should be in the spin down
configuration, i am getting a band structure which is slightly above the
fermi level. The material is Co2CrG
Dear Wien2k user,
please help me to calculate and locate the file containing Sommerfeld value.___
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The lattice constants in Table 2 of Solid State Sciences 14 1211 (2012)
[http://dx.doi.org/10.1016/j.solidstatesciences.2012.06.003] are:
a = 11.31, b = 3.84, c = 11.22 in Angstrom
but your struct file in StructGen shows:
a = 11.22, b = 11.31, c = 3.84 in Angstrom
On 10/14/2013 3:14 AM, Lawal
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