By fitting band structure data (vbm and CBM).
On Sunday, 30 October 2016, boudiaf khadidja <boudiafkhadidj...@gmail.com>
wrote:
> how can i do the effective mass "m* e m*h" calculation?, plz.
>
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Muhammad Sajjad
Post Doct
gt;
>
>
>
>
> *Mr.Qasim Mahmood*
> *Ph.D Schollar, PU,Lahore,Pakistan*
>
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wrote:
> on the command line:
>
> x eosfit
>
>
> Muhammad Sajjad <sajja...@gmail.com> schreef op 6 februari 2016 11:37:14
> CET:
>>
>> Dear All
>> very basic question. after running optimize.job I did not find
>> case.outputeos file. Do I need some more comma
Dear All
very basic question. after running optimize.job I did not find
case.outputeos file. Do I need some more command to generate it? Actually
in w2web no issue but have no idea for remote system.
Kind Regards
M. Sajjad
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> ]?
>
> On 1/14/2016 12:43 AM, Muhammad Sajjad wrote:
>
> What I did is
> 1. run simple scf (spin polarized)
> 2. prepared inputs for SOC and U.
> 3. runsp_lapw -so -orb -cc 0.0001 -ec 0.0001
> The required files are attached h
(discussed previously in the mailing list), which
> produces a bad density when the symmetry is reduced due to SO.
>
> I'd try a runsp -so (but without -orb) first. If it does not help, you
> have to restart from the beginning using:
>
> instgen (creation of a new case.inst file,
: 7.15292635 CTEST: 7.6432934
hup: Command not found.
LAPW0 END
ORB END
ORB END
LAPW1 END
LAPW1 END
LAPWSO END
L2main - QTL-B Error
> stop error
The file uplapw2.error says "'l2main' - QTL-B.GT.15., Ghostbands, check
scf files"
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, 722529(Fax)
> E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
> lyuk...@gmail.com (home)
> Skype: lyuka17 (home), lyuka18 (office)
> http://ftiudm.ru/content/view/25/103/lang,english/
> ------
>
> 14.01.2016
t; Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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>
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KAUST, KS
+440io 0pf+0w
error: command /opt/share/WIEN2K/v14.2-ifort-11.1.075.app/clmaddsub
clmaddsub.def failed
clmextrapol_lapw has generated a new test.clmsum
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>
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Post Doctoral Fellow
KAUST, KSA.
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>
> http://www.electrochemsci.org/papers/vol8/81112252.pdf
>
> Best regards
>
> Tomas
>
>
> ------ Původní zpráva --
> Od: Muhammad Sajjad <sajja...@gmail.com>
> Komu: wien <wien@zeus.theochem.tuwien.ac.at>
> Datum: 16. 12. 2015 15:49:50
>
Please ignore previous email, I found the way.
On Thu, Dec 17, 2015 at 2:15 PM, Muhammad Sajjad <sajja...@gmail.com> wrote:
> Thank you Tomas. I read this paper. My concern is
> for cubic I used
> instgen_lapw
> init_elast
> elast_setup
> ./eos.job
> ./rhomb.job
Dear all
Can we use same method to calculate elastic constant for tetragonal system
as we do for cubic system?
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Post Doctoral Fellow
KAUST, KSA.
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http
> 55099 Mainz
> and
> Max Planck Institute 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 Muhammad Sajjad [
> sajja...@gm
PM, Muhammad Sajjad <sajja...@gmail.com>
wrote:
> It looks same (in shape). I selected lattice type F and applied strain.
> Only symmetry operations reduce to 16 from 48 (for bulk Si). Also I kept
> the volume constant for every value of strain.
>
> On Thu, Dec 10, 2015 at 11:2
wrote:
> What does "manually" mean? If it means band structure plotting, then
> probably the VBM and/or CBM is not along the path in the Brillouin zone
> that you chose.
>
> F. Tran
>
>
> On Thu, 10 Dec 2015, Muhammad Sajjad wrote:
>
> I selected 2000 k-points.
Dear All
Can we find stress value in wien2k?
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Post Doctoral Fellow
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o k-point
> at the VBM and/or CBM or close to, then :GAP will be larger than
> the band gap from a band structure.
>
> F. Tran
>
> On Wed, 9 Dec 2015, Muhammad Sajjad wrote:
>
> Dear AllDoes the command "grep GAP *.scf" gives correct band gap value? as
>> when
Dear All
Does the command "grep GAP *.scf" gives correct band gap value? as when I
found the bottom of conduction band in xmgrace it is higher. (bottom of CB
is read correctly by opening the plot in xmgrace and then read the date by
editing in text editor).
--
Kind Regards
Muhammad S
s in your structure.
>
> Good luck,
>
> Martin Pieper
>
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
>
> Am 04.12.2015 1
gt; Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
>
> Von: wien-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun
_
> Von: wien-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Freitag, 4. Dezember 2015 14:04
> An: wien
> Betreff: [Wien] Fwd: Strain
>
> Dear All
> I g
3.7259v1.pdf) are possible, but the obtained
> result will be orders (!) of magnitude higher than any practical values.
> The reason is that it is hard to capture mechanisms of materials plasticity
> at such a small scale.
>
> Oleg
>
> > On Nov 26, 2015, at 02:35, Muhammad S
Dear All
Can we use WIEN2K fto know about breaking point of material? I know to
calculate phonon spectrum (using phonopy) for the stability of material
but not breaking. Also some information from elastic constant (like C11 =
Young Mod.).
--
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Muhammad Sajjad
Post Doctoral Fellow
te two tensor
> components and one is sufficient.
>
>
>
>
> Am 29.10.2015 um 10:35 schrieb Muhammad Sajjad:
>
> Dear Prof. Blaha
>
> I did some calculation for Bulk Na (bcc, space gp #229_Im-3m) wiht k-mesh
> 30*30*30 and found the plasma frequency (in case.o
then it is
definitely away from bulk. Should I consider w_p_zz or use "number of
choice = 1 in case.inop" and plot epsilon only with w_p_xx ?
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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calculation, increase Emax in case.in1, x kgen,
lapw1 and so on?
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Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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-- Forwarded message --
From: Muhammad Sajjad <sajja...@gmail.com>
Date: Wed, Oct 14, 2015 at 12:05 PM
Subject: Convergence and optical properties
To: wien <Wien@zeus.theochem.tuwien.ac.at>
Dear Users
Suppose I got a perfect convergence (for bulk) with some k-mesh
-mesh selection? and which
>> value of PF is required for correct dielectric constant calculation? Do I
>> need *PF = 5.943 eV* for the supercell and then, definitely, need more
>> test calculation for right k-mesh selection?
>>
>> --
>> Kind Regards
>> M
(top of page 9)
>> for the procedure to follow in wien2k.
>>
>> No warranty, just a guess...
>>
>> Stefaan
>>
>>
>> Op 14/09/2015 om 15:53 schreef Muhammad Sajjad:
>>
>>> Dear Users
>>>
>>> I run some test calculations
em.
>
> Stefaan
>
>
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>
ainz
> and
> Max Planck Institute 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 Muhammad Sajjad [
> sajja...@gmail.com]
> Gesen
: Mult not equal. PLEASE CHECK outputnn-file
> WARNING: ityp not equal. PLEASE CHECK outputnn-file
>
> NN created a new scfmbj.struct_nn file
> NN created a new CASE.STRUCT_NN FILE
> 0.0u 0.0s 0:01.35 0.0% 0+0k 0+32io 0pf+0w
>
>
> On 9/9/2015 8:48 AM, Muhammad Sajjad wrote
rhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
>
> Von: wien-boun...@zeus.theochem.tuwien.ac.
It is 216_F-43m
On Thu, Sep 10, 2015 at 1:51 PM, Muhammad Sajjad <sajja...@gmail.com> wrote:
> Here is the structure file script.
>
>
> Title
> F LATTICE,NONEQUIV.ATOMS: 2 216_F-43m
> MODE OF CALC=RELA unit=ang
> 10.263031 10.263031 10.263031 90.00 90.000
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
>
> Von: wien-
; and
> Max Planck Institute 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 Muhammad Sajjad [
> sajja...@gmail.com]
> Gesen
t; Max Planck Institute 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 Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Montag, 7. September 2015 09:55
> An: A Ma
0.1250 0.1250
I changed this POSCAR to cif and used for wien2k (structure is attached
TEST.struct) , then BS is correct, but after application of strain (1%)
again it becomes metal.
I do not know how to apply strain in POSCAR.
Could you please guide me?
Kind Regards
Muhammad Sajjad
> angle_deg = 32.000
>
> This gives an angle of 32 degrees with respect to the (100) axis.
>
> Reference:
> http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925
>
>
>
>
>
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Thank you veru much Dear Gavin
On Mon, Sep 7, 2015 at 11:25 AM, Gavin Abo <gs...@crimson.ua.edu> wrote:
> Yes
>
> On 9/7/2015 1:55 AM, Muhammad Sajjad wrote:
>
> Dear Gavin
> Bundle of thanks for such a helping reply. Are the case.inorb and
> case.indm files are ok
ctors" line in case.inorb.
>
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archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09002.html
> [4] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
>
> P.S. The image in your email that I received was broken (missing).
>
> On 9/3/2015 2:06 PM, Muhammad Sajjad wrote:
>
>> Dear user
>> I a
iatom nlorb, lorb
5. Bext
0. 0. 1.direction
I did not run a regular scf before applying B_ext. Is it necessary ??
--
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Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA
apply magnetic field at some angle say H is making an angle of 32
degree with (100) axis as showmen below?
Thank you
M. Sajjad
KAUST, KSA.
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Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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, z)?
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to model surfaces
Muhammad Sajjad schreef op 27/07/2015 om 10:51:
Dear Delamora and Michael
Many thanks for informative suggestions.
I am intended to study electronic properties of Si (100) of thickness 1
nm. I am asked to introduce dimers instead of using H. But my question is
one
google Si recontructions you should find very exact geometrical information
since this has been done many times before.
Best regards,
Michael Sluydts
Muhammad Sajjad schreef op 26/07/2015 om 17:59:
Thank you Pablo
But I am required to connect two Si atoms at the surface to reduce one
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
SIopt.struct
Description: Binary data
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*De:* wien-boun...@zeus.theochem.tuwien.ac.at
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Muhammad Sajjad
sajja...@gmail.com
*Enviado:* lunes, 20 de julio de 2015 04:22 a. m.
*Para:* A Mailing list for WIEN2k users
*Asunto:* Re: [Wien] Metallic Behavior of Si 100 layer
De: wien-boun...@zeus.theochem.tuwien.ac.at
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Muhammad Sajjad
sajja...@gmail.com
Enviado: domingo, 19 de julio de 2015 06:16 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Metallic Behavior of Si 100 layer
Thank you
Thank you Oleg, the structure file is attached herewith.
On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel oru...@lakeheadu.ca wrote:
Including the structure file would be helpful.
Oleg
On Jul 19, 2015 12:24 AM, Muhammad Sajjad sajja...@gmail.com wrote:
Dear User
After relaxation, the Si 100
.
On Tue, Jul 14, 2015 at 12:09 PM, Lyudmila Dobysheva lyuk...@mail.ru
wrote:
On 14.07.2015 10:29, Muhammad Sajjad wrote:
I used second method according to my understanding. After structure
generation and init_lapw, applied the switch *MSEC1a in case.inm* and
The userguide says that after
Dear User
After relaxation, the Si 100 layer saturated with H is behaving like a
metal. I am unable to find its reason or some wrong approach followed in my
calculations. Could you please guide me?
Many thanks
Muhammad Sajjad
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I used the command run_lapw -p -I -i 60 -fc 1. DO I need to change it ?
On Mon, Jul 13, 2015 at 11:33 AM, Laurence Marks l-ma...@northwestern.edu
wrote:
No.
On Jul 13, 2015 4:37 PM, Muhammad Sajjad sajja...@gmail.com wrote:
Thank you professor L.Marks
I followed your first two points
On Jul 13, 2015 03:50, Muhammad Sajjad sajja...@gmail.com wrote:
I used the command run_lapw -p -I -i 60 -fc 1. DO I need to change it ?
On Mon, Jul 13, 2015 at 11:33 AM, Laurence Marks
l-ma...@northwestern.edu wrote:
No.
On Jul 13, 2015 4:37 PM, Muhammad Sajjad sajja...@gmail.com wrote
Dear All
I am performing structural relaxation for Si (100) with H at its top and
bottom (structure is attached, vacuum is 12 A). I have inspect the mailing
list in detail (like
http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf AND
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
si227.cif
Description: CIF chemical test
opt12.struct
Description: Binary data
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to a particular nucleus and there is
no total EFG defined for the unit cell. The EFG can be negative or
positive. Maybe you should read more literature on EFG, e.g.,
http://www.wien2k.at/reg_user/faq/efg2.pdf
On Thu, 2 Jul 2015, Muhammad Sajjad wrote:
Dear Tran
I guess the second value (like
to a particular nucleus and there is
no total EFG defined for the unit cell. The EFG can be negative or
positive. Maybe you should read more literature on EFG, e.g.,
http://www.wien2k.at/reg_user/faq/efg2.pdf
On Thu, 2 Jul 2015, Muhammad Sajjad wrote:
Dear Tran
I guess the second value (like
*mult(001) + :MMI002*mult(002) + ... + :MMINT
where mult(n) is the multiplicity of atom n (MULT= in case.struct)
F. Tran
On Wed, 1 Jul 2015, Muhammad Sajjad wrote:
Dear Users
I am supposed to compute Electric field gradient and Magnetic moment for
Ba2CoSi2O7. The spin quantum numbers for Ba
right?
M. Sajjad
On Thu, Jul 2, 2015 at 12:19 PM, Muhammad Sajjad sajja...@gmail.com wrote:
Dear Tran
Many thanks for your prompt reply. I have completely understood how to
compute MM.
About EFG:
I guess we can not write total EFG for the whole system, I mean only one
value of EFG ? Am I
to a particular nucleus and there is
no total EFG defined for the unit cell. The EFG can be negative or
positive. Maybe you should read more literature on EFG, e.g.,
http://www.wien2k.at/reg_user/faq/efg2.pdf
On Thu, 2 Jul 2015, Muhammad Sajjad wrote:
Dear Tran
I guess the second value (like
IN SPHERE 6 *(O) * = -0.00276
:MMI007: MAGNETIC MOMENT IN SPHERE 7 *(O) * = 0.07897
:MMI008: MAGNETIC MOMENT IN SPHERE 8 *(O) * = 0.07898
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 6.6
--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA
Dear Users
I am using WINE2K 11 version and computing elastic constants for Fe.
The computed elastic constants are
c11 = 304.760951
c12 = 118.317319
c44 = 367.255487
I want to compare these values with
C11 = 297.83 GPa, C12 = 141.89 GPa, C144 = 106.73 GPa
Please suggest the possible solution.
/10.1103/PhysRevB.87.214102
You have to know which error is acceptable for your purposes.
On Thu, 1 Jan 2015, Muhammad Sajjad wrote:
Dear Tran Thank you for your further help. I am also attaching here with
the structure file. Please let know the E0 values you calculated for Ni and
Fe
wrote:
Hi,
The struct file that I used is attached. For my purpose, the size of
the unit cell was large enough to avoid spurious interactions between
neighbouring cells. Note that a, b and c are different in order to avoid
to high symmetry.
F. Tran
On Mon, 29 Dec 2014, Muhammad Sajjad wrote
has seen, and to think
what nobody else has thought
Albert Szent-Gyorgi
On Dec 28, 2014 10:47 AM, Muhammad Sajjad sajja...@gmail.com
wrote:
Dear Users I am running SCF calculation for Ni with
lattice constant of 30 Bohr and using WC-GGA
Dear Users
I am running SCF calculation for Ni with lattice constant of 30 Bohr and
using WC-GGA. The calculation is not converging even upto 100 iterations
and more. To solve the problem I have performed following steps
switched to TEMPS = 0.005 from TETRA
Changed MSR1 to PRATT
changed mixing
Dear P. Bala
Thank you for your suggestions.
Dr. Muhammad Sajjad
On Sun, Dec 7, 2014 at 3:51 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
wrote:
Looks as if he is still using PRATT with a small mixing.
As I said before, update to wien2k_14.2
Am 07.12.2014 06:43, schrieb Muhammad Sajjad
.
Kind Regards
Muhammad Sajjad
On Fri, Dec 5, 2014 at 5:10 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
wrote:
Are you using wien2k_14.x ???
Am 05.12.2014 18:20, schrieb Qasim Mahmood:
Dear User
Could you please let me know what changes we can make to converge our
calculations with mBJ
Yep 31 atoms are not possible in 2*2*2 supercell. I think there should be
64 atoms (replace 8 atoms for 25% doping), as in 1*1*1 supercell 8
atoms(replace 1 atom), in 2*1*1 supercell 16 atoms (replace 2 atoms) and in
2*2*1 super cell 32 atoms (replace 4 atoms).
On Sun, May 25, 2014 at 4:44 AM,
Dear user.
I am using WIEN2K 12 version on Dell Core I5 desktop (OS is Centos 6.4, 64
bit). As suggested in UG that elastic properties can be computed directly
from WIEN2K but for cubic structure. My question is can I do this job with
the mentioned version of WIEN2K for Magnetic material in Cubic
Dear user
I switched to new work place in another lab with different internet
settings. when i wrote w2web in terminal, i received the following message
(w2web server started, now point your web browser to
http://msajjad:7890), same a before.
When I opened the address (http://msajjad:7890), it is
in between.
Good look!
---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564
Am 07.05.2014 09:56, schrieb Muhammad Sajjad:
Dear user
I switched to new work place in another lab with different internet
(case.in1),
or simply your starting density for a large volume change is so bad that
you cannot run with this density.
Try x dstart and then rerun the job.
On 04/16/2014 08:07 AM, Muhammad Sajjad wrote:
Thank you Sir Gavin Abo. Actually, I am using this version for long time
and working quite
(Most likely, you can change this back after a couple of iterations).
On 04/16/2014 08:46 AM, Muhammad Sajjad wrote:
Dear Sir P. Bala
Thank you for your suggestion. I am attaching here the case.scf1 (up
down) files as I dont have much idea what to do. I have used Emax = 4.5
and what
Dear Wien2k Users
Can you please pull me out of this error? Many times it is appearing while
performing Optimization calculations. The wien2k version is 12 and
installed on fedora 17 64 bit. Lattice constant I used is 4.397 and it is
ternary alloy with 25 % doping of a TM. The error message is
-archive.com/wien%40zeus.theochem.tuwien.
ac.at/msg02361.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.
ac.at/msg08805.html
You checked all error files in the case directory (cat *.error), and they
were empty?
On 4/15/2014 9:38 AM, Muhammad Sajjad wrote:
Dear Wien2k Users
Can you
Dear Peter Bala and other wien2k users
I am running SCF calculations for Se (structure is attached) with WCGGA and
LSDA using Wien2k 12 version. With WCGGA, an error LOPW (plan waves
exhausted) appear and I try to solve it as suggested in M. list (like
increasing Rkmax,switching to broading
] Persisting LOPW and LAPW1 errors - bug of nn?
You are right, there seems to be a nn bug. This may explain everything
including the LOPW exhausted error.
On Wed, Feb 5, 2014 at 8:48 AM, Lyudmila Dobysheva lyuk...@mail.ru
wrote:
On 05.02.2014 14:29, Muhammad Sajjad wrote:
I am running SCF
Dear Users
I am running optimization for a ternary half metallic ferromagnet at 75
doping. But I am unable to get the minimum energy point in the parabolic
curve. , Gmax is 12, and Rkmax is 7. 100 k-points are given and generated
k-points were 12 like this:
symmetry operations without
Dear users
I am running optimization calculation fro a ternary alloy at 25% doping
concentration. The lattice constant is 4.87. for -5, 0, 5 values ,
convergence is not taking place for these values (-5, 0, 5). I have
increased and decreased the mixing factor from 0.20 in case.in0 file, also
i
total energy should be taken with caution, especially when comparing
to another case without smearing.
Oleg
On Mon, Jan 13, 2014 at 11:31 AM, Muhammad Sajjad sajja...@gmail.com
wrote:
Dear users
I am running optimization calculation fro a ternary alloy at 25% doping
Dear all
I am running optimization with wien2k 12 version. I am facing the following
error
ERROR status in OPTF123_vol__-5.0
stop error
NN - Error
LAPW0 Kindlyhelp me to solve this propblem.
Kind Regards
___
Wien mailing list
overlap. So, you have to choose smaller
spheres radii.
On Sun, 22 Dec 2013, Muhammad Sajjad wrote:
Dear all
I am running optimization with wien2k 12 version. I am facing the
following error
ERROR status in OPTF123_vol__-5.0
stop error
NN - Error
LAPW0 Kindlyhelp me to solve
://www.wien2k.at/reg_user/textbooks/usersguide.pdf
On Sat, 21 Dec 2013, Muhammad Sajjad wrote:
Dear Tran,
Thank you so much for your kind response. Please let me know in which
file i can do the mentioned job? I mean how can i choose smaller spheres
readii?
True Regards
Sajjad
On Sat, Dec 21
Thank you Laurence, it is working now. I am dealing two cases and both of
your suggestions working.
Regards
On Mon, Sep 9, 2013 at 2:27 AM, Laurence Marks l-ma...@northwestern.eduwrote:
With no information nobody can tell you anything useful.
On Sun, Sep 8, 2013 at 12:09 PM, Muhammad Sajjad
Dear Users
I have question about mBJ calculations. When we execute
scf calculations with LSDA (or other functionals) then mostly over
calculation finishes with in 30 iterations. But when we apply mBJ over it,
then it finishes about 250 iterations. Is this going fine? I mean results
obtained are
.
Sincerely yours,
S. Jalali
*From:* Muhammad Sajjad sajja...@gmail.com
*To:* A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
*Sent:* Tuesday, September 3, 2013 1:15 PM
*Subject:* Re: [Wien] Error in mBJGGA
Dear F. Tran
Thank you for correction. I made a mistake
Dear Wien2k users
I am am running mBJGGA calculations for ternary alloy. the super cell is of
8 atoms and doping is 0.75. For 0.25 doping, the mBJGGA calculations (spin
is involved) have completed with no error, but for 0.75 doping the
following error is appearing.
[msajjad@msajjad SCF75]$
the correct value for indxc in case.in0 or
case.in0_grr. It should be 28 in case.in0 and 50 in case.in0_grr.
I guess that you did it correctly for 0.25 doping.
F. Tran
On Tue, 3 Sep 2013, Muhammad Sajjad wrote:
Dear Wien2k users
I am am running mBJGGA calculations for ternary alloy
Dear Jia Yalei
Thank you for your help.
Regards
M. Sajjad
Beijing, China
On Thu, Aug 1, 2013 at 9:31 AM, 贾亚磊 jia_ya...@163.com wrote:
Dear Sajjad,
Though I have not tested the parallel installation successfully, in my
opinion, the answer is in
Dear Wien2k Group Members
I am using Wien2k 12 with k-points parallel installation. Anyone please can
let me know that how to confirm k-points parallel installation by giving
any command in terminal?
Regards
M. Sajjad
___
Wien mailing list
Dear Wien2k Users
I am running mBJ calculations. Unfortunately every time charge is not
converging. I have used 0.5, 0.2, 0.1, 0.05 and 0.02 mixing factor values
in case.inm file. Also I used the command *runsp_lapw -cc 0.0001 -in1new 2
-i 100 -NI * for all attempts.
What should I do to overcome
Dear Wien2k Users
I am trying to run mBJ for a ternary alloy. everything was right but every
time QTL -B error appears. the error statement is
*[msajjad@msajjad SCF]$ runsp_lapw -cc 0.0001 -in1new 2 -i 100 -NI*
* LAPW0 END*
* LAPW0 END*
* LAPW1 END*
* LAPW1 END*
*L2main - QTL-B Error*
*
*
Please
Dear Users
I have found its solution from the mailing list, and up to now the
calculations are running error-less. Thank you
On Wed, May 29, 2013 at 10:48 PM, Muhammad Sajjad sajja...@gmail.comwrote:
Dear Wien2k Users
I am trying to run mBJ for a ternary alloy. everything was right but every
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