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
..@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 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
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
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 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
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?
>
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
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
Wien@zeus.theochem.
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
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
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
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
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
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
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
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 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
Wien@zeus.th
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 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
>
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 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 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 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 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 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 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
tively,
> just do echo $WIENROOT in the shell and check the "answer")
>All the best,
> Luis
>
>
>
>
> 2013/5/21 Muhammad Sajjad
>
>> Dear Luis
>> I have done this job. this morning when i tried to run a simple SCF, an
>&
CISION DWORK(*)
> COMPLEX*16 CWORK(*)
>
> as the subroutine in SRC_lapw0/fftpack_helpers.f has "DWORK(*)"
>
> -------
>
>
>
ise to compilation errors, but
> my problem was solved changing only fft_modules.F.
> All the best,
> Luis
>
>
> 2013/5/18 Muhammad Sajjad
>
>> Dear WIen2k users
>>
>> I am using Wien2k 12 version
>> I am performing mBj calculations. In the last step whe
Dear WIen2k users
I am using Wien2k 12 version
I am performing mBj calculations. In the last step when I give the command
runsp_lapw -cc 0.1 -in1new 2 -i 100
The following error appeared.
[msajjad@msajjad SCF1]$ runsp_lapw -cc 0.1 -in1new 2 -i 100
LAPW0 END
forrtl: severe (174): SIGSEGV
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
>&
>
> 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
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
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
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
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
*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
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
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
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
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 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
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