Re: [Wien] EFG dependence on magnetic field

[Aftab Khan]

kindly tell how i would get master in wien 2kif you have any simple way to tell 


 On Monday, September 7, 2015 1:27 PM, Muhammad Sajjad  
wrote:
   

 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 degree angle with x-axis? 
   
  == case.inorb =
  3  2  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
  1 1 2   iatom nlorb, lorb   2 1 2   
iatom nlorb, lorb 8. Bext 1. 0.62487 0. 
direction 
case.indm =-9. Emin cutoff energy 2 number of atoms for 
which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1  
2  1  2  dtto for 2nd atom, repeat NATOM times 0 0 r-index, 
(l,s)index==  
   
 
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html





-- 
Kind RegardsMuhammad Sajjad Post Doctoral FellowKAUST, KSA.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


  ___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Segmentation fault in Supercell Calculation

[Aftab Khan]

kindly tell how i would get master in wien 2kif you have any simple way to tell 


 On Wednesday, July 29, 2015 2:00 AM, Laurence Marks 
 wrote:
   

 You have the wrong blacs for openmpi, please use the Intel link advisor I sent 
to work out what you need. It looks like you may need static linking with 
openmpi. 
I am certain that you misread the email about "-C -g", it will only diagnose 
problems and will in general create problems (and make the programs run 25-50% 
slower).
On Tue, Jul 28, 2015 at 3:41 PM, Lan, Wangwei  wrote:

Dear professor:
I use Open MPI, version 1.4.5.
I added  "-C -g" because some people in the mail-list said it probably will 
solve the problem. Thanks for your advice, I will recompile the package soon. 
SincerelyWangwei
From: wien-boun...@zeus.theochem.tuwien.ac.at 
 on behalf of Laurence Marks 

Sent: Tuesday, July 28, 2015 15:36
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation N.B., unless 
you are a code developer "-C -g" are a terrible idea. Remove them, they may 
easily lead to the code crashing. Replace them by just "-O1"
On Tue, Jul 28, 2015 at 3:28 PM, Lan, Wangwei  wrote:

Dear Professor:

When I type "mpif90 --version", it give me " ifort (IFORT) 12.1.3 20120212". 
So, I thought it should work.
My Libraries linking are listed below:Parallel excution:         FFTW_LIB + 
FFTW_OPT    : -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib  +  -DFFTW3 
-I/opt/fftw3.3.3/include (already set)     RP  RP_LIB(SCALAPACK+PBLAS): 
-lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS)      FP  
FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io     Compiler Option
 O   Compiler options:        -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io -C -g F   FFTW options:            -DFFTW3 
-I/opt/fftw3.3.3/include L   Linker Flags:            $(FOPT) 
-L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread P   Preprocessor flags       
'-DParallel' R   R_LIB (LAPACK+BLAS):     -lmkl_lapack95_lp64 -lmkl_intel_lp64 
-lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lmkl_solver_lp64 FL  
FFTW_LIBS:               -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib


SincerelyWangwei 
From:wien-boun...@zeus.theochem.tuwien.ac.at 
 on behalf of Laurence Marks 

Sent: Tuesday, July 28, 2015 14:59
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation Your options 
are probably wrong:
a) mpif90 is normally gfortran, the Intel version is mpiifortb) It is easy to 
use the wrong linking with the Intel mkl libraries. Please provide the 
information I requested.

On Tue, Jul 28, 2015 at 2:55 PM, Lan, Wangwei  wrote:

Dear Professor:
Yes, "x lapw0" works without mpi.

My mpi compile : mpif90I use Open MPI， version 1.4.5the parallel compilation 
options are 
-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io

I use Intel MKL libraries, that part should be fine. 

Thanks very much for your help.
Sincerely Wangwei LanFrom:wien-boun...@zeus.theochem.tuwien.ac.at 
 on behalf of Laurence Marks 

Sent: Tuesday, July 28, 2015 14:30
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation Does a simple 
"x lapw0" work, i.e. without mpi, for this specific case?
If it does then there is probably an error in how you have linked/compiled the 
mpi versions. Please provide:
a) The mpi compiler you used.b) Which type of mpi you are using (openmpi, 
mvapich, intel mpi etc)c) The parallel compilation options.
N.B., a useful resource is 
https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor
N.N.B., ulimit -s is not needed, this is (now) done in the software.
On Tue, Jul 28, 2015 at 2:22 PM, Lan, Wangwei  wrote:

Dear Professor Marks:
I've check everything you have mentioned, they are all fine, nevertheless it 
still don't work. I think the input files are ok since I have no problem 
running in non-parallel mode. I tried to make the supercell smaller (2x1x1), 
then it works. However, I don't know why that happens.  By the way, I have 
"ulimit -s unlimited " in my .bashrc file. I'v also adjusted the RKMAX and RMT 
before. 
SincerelyWangwei Lan


From:wien-boun...@zeus.theochem.tuwien.ac.at 
 on behalf of Laurence Marks 

Sent: Tuesday, July 28, 2015 13:09
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation You have what 
is called a "Segmentation Violation" which was detected by 4 of the nodes and 
they called an error handler which stopped the mpi job on all the CPU's.
This is 

Re: [Wien] Need your help

[Aftab Khan]

kindly tell how i would get master in wien 2kif you have any simple way to tell 


 On Thursday, August 13, 2015 4:46 PM, sikander Azam 
 wrote:
   

 Resp Sir Laurence MarksThank sir for the reply.Regardssikander
On Thu, Aug 13, 2015 at 4:42 AM, Laurence Marks  
wrote:

Ti is 4+ (valence), Ni is 2+. Unless you add oxygen vacancies it will always be 
metallic (degenerate semiconductor). There is nothing wrong!---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else 
has thought"
Albert Szent-GyorgiOn Aug 13, 2015 06:36, "sikander Azam" 
 wrote:

Resp. AllI am doing calculations on TiO2, I made the super cell and doped Ni. I 
used GGA+U but when the calculations finished this give me the metallic nature, 
but using the GGA+U on TiO2 I got the almost 3.0 eV band.Please help me in this 
regardssikander

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html




___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


  ___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] k-points of doped material

[Aftab Khan]

kindly tell how i would get master in wien 2kif you have any simple way to tell 


 On Monday, July 27, 2015 6:49 AM, delamora  wrote:
   

 #yiv7449270628 #yiv7449270628 -- P 
{margin-top:0;margin-bottom:0;}#yiv7449270628 As I said, the first structure is 
F (press f3 in xcrysden and you will see the primitive cell) the second 
structure is P (if you press f3 nothing will happen in xcrysden).So the P 
structure is 4x larger.Sorry, I was wrong with the counting in the last mail, 
in the F cell you have 4 atoms and in the P you have 4x4=16So, volume of P 
reciprocal cell is 1/4
   Pablo

De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Seyyed Amir Abbas Emami 

Enviado: sábado, 25 de julio de 2015 11:58 p. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] k-points of doped material Yes
I am working on X2YZ heusler with Fm-3m spacegroup.I am trying to create X2YZ 
0.5 R 0.5 structure. When i run the supercell by 1*1*1 cell it convert to P 
spacegroup with separated position.After x sgroup running it change to P4/mmm 
structure. Now is the second one bigger? and did it need to less k-points (how 
many)? how can i find that the second one is bigger?

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


  ___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] asking

[Aftab Khan]

hi  my name is Aftab Hussaini m very new user of /wiens2k i wana ask you that 
how can i find the elastic and structural properties of Li2Se though i brought 
up the electric and DOS graphs but how to fully understand them.regards.Aftab 
Hussain dep of computational physics peshawar university.___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html