By fitting band structure data (vbm and CBM).
On Sunday, 30 October 2016, boudiaf khadidja
wrote:
> how can i do the effective mass "m* e m*h" calculation?, plz.
>
--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
*Hi wien2k Members
I am running OPT for ZnTe with experimental lattice constant 6.089 A
using WC-GGA scheme. RMT reduced valuse is 5 as well as 10 %.
Every time i come across the error named QTL-B Error.
Anybody can help me please, why this error appears and how to overcome
this? Thank you. Regard
Thank you so much Professor. It is working now.
On 8/28/12, Gavin Abo wrote:
> Did you read the post:
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-August/013498.html
>
> and try changing "set data style" to "set style data" in the scripts?
>
&g
Respected Group Members
hello.
I re-installed wien2k version 8 on a machine of type Dell Core I5 Desktop
with operating system FEDORA17 (64 BIT) , fortran compiler
"l_fcompxe_2013.0.079".
when i start OPT then i found error on clicking 'x sgroup' in
initialization, and the error is
/home/WIEN2K
the compilation. sgroup is a C program, not fortran.
>
> cd SRC_sgroup
> more compile.msg
>
>
> Am 18.09.2012 10:39, schrieb Muhammad Sajjad:
>
>> Respected Group Members
>>
>> hello.
>>
>> I re-installed wien2k version 8 on a machine of type Dell Cor
Respected Group Members
I am running wien version 8 on a machine of type Dell Core I5 Desktop
with operating system FEDORA17 (64 BIT) , fortran compiler
"intel_fortran_composer_xe_2011_lin". The purpose of my calculations
is to get quantity ELECTRON DENSITY (ED) and DOS. I have completed SCF
but wh
ral posts on the mailing list describing these problems.
>
> Am 27.08.2012 06:03, schrieb Muhammad Sajjad:
>> Respected Group Members
>> I am running wien version 8 on a machine of type Dell Core I5 Desktop
>> with operating system FEDORA17 (64 BIT) , fortran compiler
>>
Respected members
I am using wien2k_12 version. I tried to perform an SCF for a transition
metal doped CdTe for 25 percent doping concentration. My system is Lenovo
core i5 with 4GB ram.
When SCF starts, it proceeds as
Show STDOUT
LAPW0 END
LAPW1 END
LAPW1 END
After this, SCF runs for long ti
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 wrote:
> Dear Sajjad
>
> Your are go
Respected members
Sorry, some text was missing in the first mail. Please read the following
now.
I am using wien2k_12 version. I tried to perform an SCF for a transition
metal doped CdTe for 25 percent doping concentration. My system is Lenovo
(laptop) core i5 with 4GB RAM.
When SCF starts, it p
spicious about you mentioning 'lapw2c': Is this a complex
> case (magnetic or without inversion)?
>
> Best luck,
>
> Martin Pieper
>
> On Thu, 18 Apr 2013 23:51:18 +0800, Muhammad Sajjad
> wrote:
> > Respected members
> >
> > Sorry, some text
>
> Best luck,
>
> Martin Pieper
>
>
>
>
> On Fri, 19 Apr 2013 12:49:06 +0800, Muhammad Sajjad
> wrote:
> > Dear Pieper
> > Yes I have "show dayfile". i m using w2web. YES I have successfully
> > completed my calculations with this system but i
n if that went ok
> - run the initialization and the SCF
>
> Best luck
>
> Martin Pieper
>
>
> Am 19.04.2013 18:02, schrieb Muhammad Sajjad:
>
>> Dear Pieper
>> Thank you for your consistent cooperation. The statement of dayfile is
>>
>> SHOW DAYFILE
>&
Dear WIen2k users
I am using Wien2k 12 version
I am performing mBj calculations. In the last step when I give the command
runsp_lapw -cc 0.1 -in1new 2 -i 100
The following error appeared.
[msajjad@msajjad SCF1]$ runsp_lapw -cc 0.1 -in1new 2 -i 100
LAPW0 END
forrtl: severe (174): SIGSEGV
ise to compilation errors, but
> my problem was solved changing only fft_modules.F.
> All the best,
> Luis
>
>
> 2013/5/18 Muhammad Sajjad
>
>> Dear WIen2k users
>>
>> I am using Wien2k 12 version
>> I am performing mBj calculations. In the last step whe
CISION DWORK(*)
> COMPLEX*16 CWORK(*)
>
> as the subroutine in SRC_lapw0/fftpack_helpers.f has "DWORK(*)"
>
> -------
>
>
>
tively,
> just do echo $WIENROOT in the shell and check the "answer")
>All the best,
> Luis
>
>
>
>
> 2013/5/21 Muhammad Sajjad
>
>> Dear Luis
>> I have done this job. this morning when i tried to run a simple SCF, an
>&
Dear Wien2k users
I want to know that what value we should usually select for mixing factor
while making some change in case.inm file during mBJ calculations? the
relative line is given below
0.20mixing FACTOR for BROYD/PRATT scheme
and I used the command runsp_lapw -cc 0.1 -in1n
Dear Prof. Peter Blaha
Thank you for guidance.
True Regards
M. Sajjad
On Sun, May 26, 2013 at 1:24 AM, Peter Blaha
wrote:
> I want to know that what value we should usually select for mixing factor
>> while making some change in case.inm file during mBJ calculations? the
>> relative line is give
Dear Wien2k Members
I am performing optimization of a ternary alloy. I used the values -5, 0
and 5. for the first two values, it runs quite well but occurs in the third
value and it is
*ERROR status in OPT1_vol___5.0
> stop error
XCPOT3 - Error
in cycle 2ETEST: 0 CTEST: 0
MIXER END
CORE
Dear Gavin
Thank you for your guidance. I am sorry to say that I can not find the
relative solution or might be I am following your instruction in wrong way.
I am displaying the data that OPT.ino contains in my case
*TOT 11(5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS)*
*NR2V
Dear Gavin
Thank you. Now the calculation is running well.
Regards
M. Sajjad
On Sun, May 26, 2013 at 10:45 PM, Gavin Abo wrote:
> Change third line
>
> 48 48 72 1.0 1
>
> to
>
> 0 0 0 2.0 1
>
> or change IFFT-factor to 3
>
> 48 48 72 3.0 1
>
>
> O
Dear Wien2k Users
I am trying to run mBJ for a ternary alloy. everything was right but every
time QTL -B error appears. the error statement is
*[msajjad@msajjad SCF]$ runsp_lapw -cc 0.0001 -in1new 2 -i 100 -NI*
* LAPW0 END*
* LAPW0 END*
* LAPW1 END*
* LAPW1 END*
*L2main - QTL-B Error*
*
*
Please
HI.
I posted the similar problem but then I found something in the mailing
list. please try this command *runsp_lapw -cc 0.0001 -in1ef -i 40*
If it does not work, then please follow the link
http://www.wien2k.at/reg_user/faq/qtlb.html
Best of Luck
M. Sajjad
On Wed, May 29, 2013 at 11:42 PM, ben a
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 wrote:
> Dear Wien2k Users
>
> I am trying to run mBJ for a ternary alloy. everything was right but every
>
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 t
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
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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 wrote:
> Dear Sajjad,
>
> Though I have not tested the parallel installation successfully, in my
> opinion, the answer is in *http://www.wien2k.at/reg_user/faq/pbs.html*.
> Change t
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]$ runsp
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 c
the users guide.
>
> Sincerely yours,
> S. Jalali
>
> *From:* Muhammad Sajjad
> *To:* A Mailing list for WIEN2k users
> *Sent:* Tuesday, September 3, 2013 1:15 PM
> *Subject:* Re: [Wien] Error in mBJGGA
>
> Dear F. Tran
> Thank you for correction. I made a mista
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 co
ing factor after some initial scf
> cycles. This is contained in the UG.
> Regards
> C M I Okoye
> Sent from my BlackBerry wireless device from MTN
>
> -Original Message-----
> From: Muhammad Sajjad
> Sender: wien-boun...@zeus.theochem.tuwien.ac.at
> Date: Sat, 7 Sep 20
T steps.
>
> In general MSR1 converges much better.
>
> On Sun, Sep 8, 2013 at 11:44 AM, Muhammad Sajjad
> wrote:
> > Dear Okoye
> > Thank you for your suggestion, I have tried this already and repeated it
> > again with mixing factor 0.3, but the problem is still
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 wrote:
> With no information nobody can tell you anything useful.
>
> On Sun, Sep 8, 2013 at 12:09 PM, 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 this propblem.
Kind Regards
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ose 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
n2k.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?
>
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 hav
MP option in case.in2) with the value of 0.003 Ry. The obtained
> > 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
> wro
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 inversion
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 method
..@zeus.theochem.tuwien.ac.at]" im Auftrag von
> "Laurence Marks [l-ma...@northwestern.edu]
> >>> Gesendet: Mittwoch, 5. Februar 2014 17:00
> >>> An: A Mailing list for WIEN2k users
> >>> Betreff: Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?
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
ER
for 'FERMI - Error' in one of the
> *lapw2.error files:
>
> http://www.mail-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 director
use the
> problem. I would suggest you first try and make sure you can successfully
> calculate some smaller volume change like -5%, before you continue towards
> such a large change in volume.
>
>
> On 4/15/2014 12:19 PM, Muhammad Sajjad wrote:
>
> Dear Sir Gavin Abo
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
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
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
he network servers
> 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 Sajja
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
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, w
.
Kind Regards
Muhammad Sajjad
On Fri, Dec 5, 2014 at 5:10 PM, Peter Blaha
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 o
Dear P. Bala
Thank you for your suggestions.
Dr. Muhammad Sajjad
On Sun, Dec 7, 2014 at 3:51 PM, Peter Blaha
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:
>
>
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 fac
; between sp & d occupation near the fixed point.
>>
>> ___
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu
>&
he 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, Muhamma
g/prb/abstract/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 le
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. I
.
Thank you
On Sun, Jan 11, 2015 at 2:37 AM, Víctor Luaña <
vic...@fluor.quimica.uniovi.es> wrote:
> On Sun, Jan 11, 2015 at 01:42:59AM +0800, Muhammad Sajjad wrote:
> > Dear Users
> >
> > I am using WINE2K 11 version and computing elastic constants for Fe.
> >
&
to non-magnetic fcc/hcp
> Fe)
>
> And 3000k (in the full BZ) for Fe ??? Very inaccurate.
>
> Am 10.01.2015 um 18:42 schrieb Muhammad Sajjad:
>
>> Dear Users
>>
>> I am using WINE2K 11 version and computing elastic constants for Fe.
>>
>> The computed elastic
idea how to work in right direction.
Waiting for suggestions
On Sun, Jan 11, 2015 at 6:59 AM, Muhammad Sajjad wrote:
> Dear P. Bala
> I did not select the spin. sometime I got negative values. What number of
> k-points i should select then?
> Kind regards
>
> On Sun, Jan 11, 2015
at 5:58 PM, Lyudmila Dobysheva wrote:
> On 11.01.2015 17:23, Muhammad Sajjad wrote:
>
>> Although change of XC potential provides C44 values
>> very close to that of experimental study but other elastic constants
>> C11, C12 deviates widely.
>>
>
> I got neg
o 6 with step of 1. what should i do now?
True Regards
On Mon, Jan 12, 2015 at 4:58 AM, Lyudmila Dobysheva wrote:
> On 11.01.2015 17:23, Muhammad Sajjad wrote:
>
>> Although change of XC potential provides C44 values
>> very close to that of experimental study but other elastic
calculating elastic constant so not
getting the right way.
Looking for more suggestions
True Regards
On Mon, Jan 12, 2015 at 6:14 AM, Lyudmila Dobysheva wrote:
> On 12.01.2015 15:00, Muhammad Sajjad wrote:
>
>> Right . when I select the spin i found error in the start (eos___0.0
&g
riptseos.job ... (last line in your
> instructions) and select runsp_lapw instead of run_lapw
>
> On 01/12/2015 05:09 PM, Muhammad Sajjad wrote:
>
>> Dear L. Dobysheva and S. Cottenier
>>
>> The said error is is still persisting. I am following the steps sent by
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 Users
I am trying to run wien2k 12 version after installation but facing the
error mentioned in the subject. I found some information from
http://www.mail-archive.com/search?l=wien%40zeus.theochem.tuwien.ac.at&q=Error+-+Missing+Header&x=23&y=10
but could not resolve the error. I am attachin
Dear Users
I am trying to run wien2k 12 version after installation but facing the
error mentioned in the subject. I found some information from
http://www.mail-archive.com/search?l=wien%40zeus.theochem.tuwien.ac.at&q=Error+-+Missing+Header&x=23&y=10
but could not resolve the error. I am attachin
ENT 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,
T is equal to
>
> :MMTOT = :MMI001*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
right?
M. Sajjad
On Thu, Jul 2, 2015 at 12:19 PM, Muhammad Sajjad 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 EF
cleus 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 s
cleus 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 s
cleus 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 s
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
si227.cif
Description: CIF chemical test
opt12.struct
Description: Binary data
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SEARCH the MAILING
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
http://www.mail-archive.com/search?q=core+leakage&l=wie
ink that is bad physics.)
> Your bulk crystal is way too small.
>
> On Sun, Jul 12, 2015 at 7:27 AM, Muhammad Sajjad
> wrote:
>
>> Dear All
>> I am performing structural relaxation for Si (100) with H at its top and
>> bottom (structure is attached
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
wrote:
> No.
> On Jul 13, 2015 4:37 PM, "Muhammad Sajjad" wrote:
>
>> Thank you professor L.Marks
>> I followed your first two points and
ght"
> Albert Szent-Gyorgi
> On Jul 13, 2015 03:50, "Muhammad Sajjad" 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> w
> On 13.07.2015 14:51, Muhammad Sajjad wrote:
>
>> I used the command run_lapw -p -I -i 60 -fc 1. DO I need to
>>
>
> With this command you found a self-consistent solution of a density
> functional problem with a certain accuracy - forces accuracy is equal 1.
> As yo
.
On Tue, Jul 14, 2015 at 12:09 PM, Lyudmila Dobysheva
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
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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Thank you Oleg, the structure file is attached herewith.
On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel wrote:
> Including the structure file would be helpful.
>
> Oleg
> On Jul 19, 2015 12:24 AM, "Muhammad Sajjad" wrote:
>
>> Dear User
>> After relaxation,
below this plane.
> >> After this "sgroup" changed the structure to a simpler and more
> symmetric one.
> >>
> >> Now, here you have 4 Si layers, maybe you can grow the thickness of
> your system.
> >>
> >> Pablo
> >>
> >&
end a possible structure, but it needs optimization.
>>
>>
>> Pablo de la Mora
>>
>>
>> ------
>> *De:* wien-boun...@zeus.theochem.tuwien.ac.at <
>> wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Muhammad Sajjad <
>> sajja
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
SIopt.struct
Description: Binary data
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ained in an earlier message.
>
>Pablo
> --
> *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, 26 d
possible. If you
> 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 t
teckel -
> for the basics of how 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
, z)?
--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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save -d LDAwithoutSO
> 1b. Select GGA in case.in0
> 1c. runsp_lapw
> 1d. save -d GGAwithoutSO
> 1e. Create .inorb and .indm
> 1f. runsp_lapw -orb
> 1g. save -d GGAUwithoutSO
> 1h. Select LDA in case.in0
>
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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.
--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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.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 am interested to check how e
iatom nlorb, lorb
5. Bext
0. 0. 1.direction
I did not run a regular scf before applying B_ext. Is it necessary ??
--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA
.inorb.
>
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>
&g
> 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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> ht
Thank you veru much Dear Gavin
On Mon, Sep 7, 2015 at 11:25 AM, Gavin Abo 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 now for B-ext applied at 32 deg
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 0
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