Re: [Wien] Discontinuity in Seebeck coefficient

[Pascal Boulet]

Hello,

If I understand correctly, this is not a discontinuity and the result is 
correct. When the chemical potential is in the valence band (p-doping) S is 
positive (transport by holes). When the chemical potential is in the conduction 
band (n-doping) S is negative (transport by electrons). In between S must be 
zero somewhere. « Where » is in the band gap, where there is no carriers.

Best regards
Pascal

-
Pascal Boulet - MCF HDR, Resp. L2 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 
13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/annuaire - Email : 
pascal.bou...@univ-amu.fr






Le 28 mars 2017 à 10:24, elsa...@alumni.uv.es a écrit :

> Dear Wien2k users,
> I was calculating the transport properties for 2D material. In my results 
> when I represented the seebeck coeffecient as a function of the chemical 
> potential, I found discontinuty in the seebeck coefficient as I have many 
> zero values for it at different value of the chemical potentials. I don't 
> know if this behaviour is normal or may be I have a problem in the 
> calculation. I attached in this message the shape of the curve for the case 
> to be able to see it. 
> Best regards
> Ana
> 
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Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

[Pascal Boulet]

Hello,

just google « pbe density functional » and you will get the reference to the 
relevant paper. 

Best regards,
Pascal

Le 13 janv. 2017 à 19:46, Abderrahmane Reggad  a écrit :

> Dear wien developpers
> 
> I need the formulas of the correlation and exchange potentials and energies 
> (Pc, Px, Ec and Ex) for the functional PBE implemented in the wien2k code .
> 
> Best regards
> 
> -- 
> Mr: A.Reggad   
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> Adresse: BP 144 AL ATTAF AIN DEFLA 
> Tel: +213(0)561861963
> Algerie
> 
> 
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[Wien] General question on NMR

[Pascal Boulet]

Dear all,

A colleague of mine who is doing experimental H-NMR measurements on molecules 
grafted on gold nanoparticules asked me whether it is possible or not to run 
NMR calculations. Since I have no experience at all on this kind of 
calculation, I would like to know if someone could tell me what is the limit in 
size of the models we can simulate and what accuracy we can expect. 

Thank you for your reply.
Best regards
Pascal
--
Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 
13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.bou...@univ-amu.fr
Afin de respecter l'environnement, merci de n'imprimer cet email que si 
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Re: [Wien] Charge convergence necessity

[Pascal Boulet]

Dear all,

This question recalls me something I read about DFT a (very) long time ago… 
Isn’t there also a fundamental reason specifically to DFT that we should not 
only converge the energy but also (and above all?) the density? 

Best regards,
Pascal

Le 16 juil. 2015 à 02:26, Laurence Marks l-ma...@northwestern.edu a écrit :

 I don't think I can give a complete answer, but I will make one point. It can 
 easily happen that the energy convergence appears to be OK, but the charge 
 convergence is not. The reason is that the energy convergence is measured as 
 a change in energy over the last few iterations, whereas the charge 
 convergence is based upon the difference of the initial and final densities 
 in the current cycle. If, for whatever reason, the mixer is only taking very 
 small steps the energy can appear to have converged, but in reality the true 
 self-consistent solution (fixed point) has not been reached.
 
 Hence I almost always add something like -cc 0.001 as a minimum level. If I 
 really want to be certain about the fixed point I might decrease this by a 
 factor of 4-10, never more than this.
 
 N.B., for a preconvergence before switching to MSR1a -cc 0.05 is often good 
 enough.
 
 
 On Wed, Jul 15, 2015 at 7:08 PM, Luis Ogando lcoda...@gmail.com wrote:
 Dear Wien2k community,
 
I would like to know in which situations the charge convergence is really 
 necessary.
All the best,
  Luis
 
 
 
 
 -- 
 Professor Laurence Marks
 Department of Materials Science and Engineering
 Northwestern University
 www.numis.northwestern.edu
 Corrosion in 4D: 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-Gyorgi
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--
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Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 
13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
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Re: [Wien] how to cut a surface

[Pascal Boulet]

Hi,

You may want to try VESTA: http://jp-minerals.org/vesta/en/

Regards
Pascal

Le 25 juin 2015 à 09:11, Fedor Bystrenko fedor.bystre...@mail.ru a écrit :

 Hi,
 Are there any utils in WIEN package for supercell creation? I'm interested 
 not just to enlarge the unit cell, but also to rotate it and cut a surface 
 along some direction.
 For example, I take a unit cell of wurzite SiC and want to create a surface 
 with [10-10] orientation. Another question is how to rotate a crystal cell to 
 a given angle along one axis. Any advices/ papers/algorithms are appreciated.
 Regards, 
 Fedor Bystrenko
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Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 
13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
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Re: [Wien] Unusually long cpu time in lapw1

[Pascal Boulet]

All right, thank you for the answer, and good to know. Well, in fact I have 
never investigated H-containing system with Wien2k so far.

Pascal


Le 9 juin 2015 à 16:25, Laurence Marks l-ma...@northwestern.edu a écrit :

 He is right to use 3 when there are small RMTs such as ~0.5 for H.
 
 ---
 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-Gyorgi
 
 On Jun 9, 2015 09:24, Pascal Boulet pascal.bou...@univ-amu.fr wrote:
 
 Hello,
 
 Why do you set rkmax to such a small value (3)? My little experience tells me 
 that the larger rkmax the better the accuracy of the calculation. The  
 default value of 7 is most of the time a good choice…
 
 Pascal
 
 Le 9 juin 2015 à 14:25, Farshad Nejadsattari fneja...@uottawa.ca a écrit :
 
 Thank you professor Blaha for your guidance,
 
I think the problem was with the number of k-points that I used, I 
 reduced the number and now the SCF cycles are being completed with less cpu 
 time consumed.
 
 with regards,
 
 Farshad Nejadsattari
 
 On Mon, Jun 8, 2015 at 2:14 PM, Peter Blaha pbl...@theochem.tuwien.ac.at 
 wrote:
 Clearly, 1000 k-points (at least in a first scf cycle) are much too much.
 
 In any case, do:
 
 topdoes it show a running lapw1 ? Is it using (near 100%) cpu time. ?
 Is there enough memory on this computer ?
 
 and check   case.output1(up ?)
 
 It lists every k-point (matrix size and cpu-time. So even from a partial 
 output1 file you
 should see how long one k-point takes and can estimate how long all should 
 last.
 
 
 
 
 Am 08.06.2015 um 18:40 schrieb Farshad Nejadsattari:
 Dear Professor Blaha and wien2k community,
 
 I am working on a structure composed of Fe, Se, O, H and Li atoms, the 
 initialization steps for the SCF calculations proceeded without any problem, 
 though after almost
 a week of running the calculations nonstop, the first iteration of the SCF 
 cycle has not yet been completed, it is still at the lapw1 stage.
 I have worked on other compounds of rather higher complexity and never 
 have faced this type of problem, I would truly appreciate your assistance in 
 resolving this issue.
 
 I have attached my case.struct file below and in the initialization 
 procedure I have used a separation energy of -6 Ry, 1000 k- points and an 
 rkmax of 3 because of the
 existence of hydrogen (I have also tried rkmax 5).
 
 with regards,
 
 Farshad Nejadsattari
 
 
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 -- 
 -
 Peter Blaha
 Inst. Materials Chemistry, TU Vienna
 Getreidemarkt 9, A-1060 Vienna, Austria
 Tel: +43-1-5880115671
 Fax: +43-1-5880115698
 email: pbl...@theochem.tuwien.ac.at
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 --
 Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
 Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 
 13013 Marseille
 Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
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--
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Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 
13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
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Re: [Wien] Partially Occupied Wyckoff site

[Pascal Boulet]

Dear Farshad,

There is no way but using a supercell with 100 of these sites populated with 81 
Li atoms and 19 Fe atoms. Otherwise, you have to use an approximate model of 
the real structure.

HTH
Pascal

Le 1 juin 2015 à 15:48, Farshad Nejadsattari fneja...@uottawa.ca a écrit :

 Dear Wien2k community,
 
   I am working on an Iron Selenide superconductor with a formula 
 (Li0.8Fe0.2)OHFeSe. The 5 Wyckoff positions are given below:
 
 image.png
 
 My question is how can one include the Li/Fe1 contribution in the master 
 case.struct file as the 3rd position is partially occupied by Lithium (81 
 percent) and partially by Iron (19 percent).
 
 your assistance is truly appreciated.  
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Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 
13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
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Re: [Wien] Error message during scf calculation

[Pascal Boulet]

Hello,

This is document in the FAC on wien2k website. 

Two possibilities:
1- Either your mkl libraries do not have this file and you have to follow the 
recommandation in the FAC;
2- Or, for some reason this file exists (search it in mkl directories) but is 
not found when you build wien2k. This has happened to me recently. In this 
case, I have copied the mkl_vml.fi and the mkl_vml_f90 files in the directories 
where they are needed (lapw0, lapw1, lapw2, hf, mixer, vecpratt). This way, the 
compilation worked fine.

HTH
Pascal


Le 26 mars 2015 à 13:27, farouk boutaiba boutaib...@yahoo.fr a écrit :

 I have this message:
 ! file: mkl_vmf.fi
 thank you for your help.
 
  
 BOUTAIBA Farouk
 Department of Physics
 Faculty of Science
 University of Science and Technology of Oran
 P.O.Box: 1505 El M'Naouer
 31000 Oran
 Algeria
 
 
 
 
 Le Mercredi 25 mars 2015 19h01, farouk boutaiba boutaib...@yahoo.fr a écrit 
 :
 
 
 I have change -L to -I as you told me 
 -I/opt/intel/composer_xe_2013.0.079/mkl/include 
 after $(FOPT) in the Linker Flags, but after compilation i have the same 
 message error.
 thank you sir
  BOUTAIBA Farouk
  Department of Physics
  Faculty of Science
  University of Science and Technology of Oran
  P.O.Box: 1505 El M'Naouer
  31000 Oran  Algeria 
 
 
 
 
 Le Mercredi 25 mars 2015 14h43, farouk boutaiba boutaib...@yahoo.fr a écrit 
 :
 
 
 I have used wien2k 2014, but diring compilation a got these message:
 compilation aborted for W2kinit_tmp.F (code 1)
 make[1]: *** [W2kinit.o] Erreur 1
 make[1] : on quitte le répertoire « /root/wien2k_14/SRC_vecpratt »
 make: *** [real] Erreur 2
 
 and after compilation i have this message:
 Compile time errors (if any) were:
 SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
 'mkl_vml.fi'
 SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
 'mkl_vml.fi'
 SRC_lapw0/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 
 'mkl_vml.fi'
 SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include 
 file 'mkl_vml.fi'
 SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include 
 file 'mkl_vml.fi'
 SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include 
 file 'mkl_vml.fi'
 SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include 
 file 'mkl_vml.fi'
 SRC_mixer/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 
 'mkl_vml.fi'
 SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include 
 file 'mkl_vml.fi'
 SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include 
 file 'mkl_vml.fi' 
 Thank for your help
 
  BOUTAIBA Farouk
  Department of Physics
  Faculty of Science
  University of Science and Technology of Oran
  P.O.Box: 1505 El M'Naouer
  31000 Oran  Algeria 
 
  
 
 
 
 
 
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Re: [Wien] Error message during scf calculation

[Pascal Boulet]

I do not think that there is a mistake in the flags. See what I have in the 
OPTIONS file:
current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
-assume buffered_io
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
-assume buffered_io
current:FFTW_OPT:-DFFTW3 -I/opt/software/libraries/fftw3/3.3.4/include
current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/opt/software/libraries/fftw3/3.3.4/lib
current:LDFLAGS:$(FOPT) 
-L/opt/software/intel/composer_xe_2015.0.090/mkl/lib/intel64 -pthread
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread 
-lmkl_core -openmp -lpthread
current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
current:MKL_TARGET_ARCH:intel64

BTW, I also had to give the full path to mkl: the MKLROOT variable did not 
work. We have intel 15.0.090 installed. 

The libraries/compilers have not been installed by myself, nor by root, but by 
a system manager (supercomputing center). I am just using what is installed to 
compile my own version of wien2k. The mkl_vml* files are readable (but not 
writable) by anyone using the supercomputer.
So, maybe your option b) is the correct one.

Pascal


Le 26 mars 2015 à 16:11, Gavin Abo gs...@crimson.ua.edu a écrit :

 Good, that means that the file mkl_vml.fi exists and can be opened.  However, 
 I don't know why you still have the error that it cannot open the file, when 
 it can be opened.
 
 The only things I can currently think of that could cause that are:
 
 a) When you added the -I line in siteconfig to the Linker Flags, maybe the 
 change was not saved or a typo was made in entering the include location.
 
 b) A switch between accounts might be happening in the terminal, where the 
 accounts do not have the same file permissions.  For example, if the head 
 command was ran as root, but then siteconfig was ran as a user.
 
 On 3/26/2015 6:27 AM, farouk boutaiba wrote:
 I have this message:
 ! file: mkl_vmf.fi
 thank you for your help.
 
  
 BOUTAIBA Farouk
 Department of Physics
 Faculty of Science
 University of Science and Technology of Oran
 P.O.Box: 1505 El M'Naouer
 31000 Oran
 Algeria
 
 
 
 
 Le Mercredi 25 mars 2015 19h01, farouk boutaiba boutaib...@yahoo.fr a 
 écrit :
 
 
 I have change -L to -I as you told me 
 -I/opt/intel/composer_xe_2013.0.079/mkl/include 
 after $(FOPT) in the Linker Flags, but after compilation i have the same 
 message error.
 thank you sir
  BOUTAIBA Farouk
  Department of Physics
  Faculty of Science
  University of Science and Technology of Oran
  P.O.Box: 1505 El M'Naouer
  31000 Oran  Algeria 
 
 
 
 
 Le Mercredi 25 mars 2015 14h43, farouk boutaiba boutaib...@yahoo.fr a 
 écrit :
 
 
 I have used wien2k 2014, but diring compilation a got these message:
 compilation aborted for W2kinit_tmp.F (code 1)
 make[1]: *** [W2kinit.o] Erreur 1
 make[1] : on quitte le répertoire « /root/wien2k_14/SRC_vecpratt »
 make: *** [real] Erreur 2
 
 and after compilation i have this message:
 Compile time errors (if any) were:
 SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
 'mkl_vml.fi'
 SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
 'mkl_vml.fi'
 SRC_lapw0/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 
 'mkl_vml.fi'
 SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include 
 file 'mkl_vml.fi'
 SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include 
 file 'mkl_vml.fi'
 SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include 
 file 'mkl_vml.fi'
 SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include 
 file 'mkl_vml.fi'
 SRC_mixer/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 
 'mkl_vml.fi'
 SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include 
 file 'mkl_vml.fi'
 SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include 
 file 'mkl_vml.fi' 
 Thank for your help
 
  BOUTAIBA Farouk
  Department of Physics
  Faculty of Science
  University of Science and Technology of Oran
  P.O.Box: 1505 El M'Naouer
  31000 Oran  Algeria 
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13013 Marseille
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Afin de respecter l'environnement, merci de n'imprimer cet email que si 
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Re: [Wien] error while compiling lapw0_mpi

[Pascal BOULET]

Dear Peter,

Difficult to say: I am using a fftw module compiled by the IT manager of the 
supercomputer. I am going to try to solve the problem with him.

Thank you for your response.
Best,
Pascal

 
 From: Peter Blaha pbl...@theochem.tuwien.ac.at
 Sent: Sat Dec 20 15:32:38 CET 2014
 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
 Subject: Re: [Wien] error while compiling lapw0_mpi
 
 
 Not sure about this problem, but:
 Did you compile fftw (and openmpi) with cc or icc ??
 
 Am 20.12.2014 um 11:05 schrieb Pascal Boulet:
  Dear all,
 
  I have downloaded version 14 of Wien2K. I am trying to compile it on a 
  Intel Xeon parallel computer with ifort(13)/openmpi(1.6.3)/fftw(3.3).
 
  I am facing a problem with compiling lapw0_mpi. The error message is shown 
  below.
 
  /usr/local/fftw-3.3-intel/include/fftw3-mpi.f03(33): error #5082: Syntax 
  error, found ')' when expecting one of: ( * IDENTIFIER 
  CHAR_CON_KIND_PARAM
  CHAR_NAM_KIND_PARAM CHARACTER_CONSTANT ...
 integer(), value :: comm
  --^
 
  The other lapwX_mpi packages compile fine and work well.
 
 
  Has anyone seen this message before?
 
  Thank you for your help.
 
  Pascal
 
 
  For sake of completeness here are the various compilation options:
 
  Compilers:
  ifort/cc/mpif90
 
  Parallel options:
  setenv TASKSET no
  setenv USE_REMOTE 0
  setenv MPI_REMOTE 0
  setenv WIEN_GRANULARITY 1
  setenv WIEN_MPIRUN mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ »
 
  Compiler options and libraries:
  current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
  -assume buffered_io
  current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
  -assume buffered_io
  current:FFTW_OPT:-DFFTW3 -I/usr/local/fftw-3.3-intel/include
  current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/usr/local/fftw-3.3-intel/lib
  current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
  current:DPARALLEL:'-DParallel'
  current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread 
  -lmkl_core -openmp -lpthread
  current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS)
  current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
  current:MKL_TARGET_ARCH:intel64
 
 
 
  Pascal Boulet
 
  --
  pascal.bou...@univ-amu.fr mailto:pascal.bou...@univ-amu.fr
  Aix-Marseille University
  MADIREL Laboratory
  Avenue Normandie-Niemen
  F-13397 Marseille Cedex 20
  Tel.: +33 413.55.18.10
  Fax: +33 413.55.18.50
  http://allos.up.univ-mrs.fr/pascal/
 
 
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 Inst. Materials Chemistry, TU Vienna
 Getreidemarkt 9, A-1060 Vienna, Austria
 Tel: +43-1-5880115671
 Fax: +43-1-5880115698
 email: pbl...@theochem.tuwien.ac.at
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Re: [Wien] Van der Waal force inclusion

[Pascal BOULET]

Hello,

If nobody answered your question, it is probably because no one knows for sure.

Sincerely
Pascal

 
 From: Dileep Krishnan dil...@jncasr.ac.in
 Sent: Tue Aug 12 10:31:05 CEST 2014
 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
 Subject: Re: [Wien] Van der Waal force inclusion
 
 
 Dear developers,
 
 I had sent a mail asking about the release of Wien2k_14. I asked on May 22 
 and got a reply that it will be released within another 3-4 weeks. But the 
 updated version is not available yet. When can I expect it?
 
 - 
 Dileep Krishnan,
 Int. Ph. D Student,
 International Centre for Materials Science (ICMS),
 Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR),
 Jakkur, Bangalore-560064,
 INDIA.
 
 - Original Message -
 From: Dileep Krishnan dil...@jncasr.ac.in
 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
 Sent: Friday, August 1, 2014 12:07:16 PM
 Subject: Re: [Wien] Van der Waal force inclusion
 
 When will be wien2k_14 released? I am waiting for it for doing DFTD3 
 calculation.
 - thanks 
 
 - Original Message -
 From: Peter Blaha pbl...@theochem.tuwien.ac.at
 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
 Sent: Thursday, May 22, 2014 4:43:56 PM
 Subject: Re: [Wien] Van der Waal force inclusion
 
 DFTD3 (and previous version) will be included in the next release of 
 WIEN2k (in about 3-4 weeks).
 
 
 On 05/22/2014 12:10 PM, Dileep Krishnan wrote:
  Hello users and developers,
 
  Is there any way to perform the DFTD2 method in any version of WIEN2k? I 
  wanted to include Van der Waal's interactions to my bulk MoS2 calculations.
 
 
 -- 
 
P.Blaha
 --
 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
 Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
 Email: bl...@theochem.tuwien.ac.atWWW: 
 http://info.tuwien.ac.at/theochem/
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 -- 
 Dileep Krishnan,
 Int. Ph. D Student,
 International Centre for Materials Science (ICMS),
 Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR),
 Jakkur, Bangalore-560064,
 INDIA.
 
 -- 
 
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Avenue Normandie-Niemen
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Email: pascal.bou...@univ-amu.fr
Tel. +33 413 55 18 10
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Re: [Wien] error while calculating DOS

[Pascal BOULET]

Dear Ch. Venkatesh,

You can see that the error comes from the fort.20 file which is not found by 
lapw2. So, the first thing you can do is to look in lapw2.def to which file 
fort.20 corresponds to. Then you should be able to solve your problem.

HTH
Pascal

venkatesh chandragiri venkyphysicsi...@gmail.com wrote:
Dear Wien2k users and Prof. Blaha,

For my given structure, i had run the SCF calculation which was converged. 
Later, the calculations are saved using save_lapw and then tried to do DOS 
calculations.

I got an error while running the command x lapw2 -up -qtl  -c which is given 
as below.

=
 Running LAPW2 in single processor mode  forrtl: No such file or 
directoryforrtl: severe (29): file not found, unit 20, file 
/home/venkatesh/Fe2VA75In25_SP_SCF/fort.20Image  PC
RoutineLineSource lapw2c 
005339CA  Unknown   Unknown  Unknownlapw2c 
005324C6  Unknown   Unknown  Unknownlapw2c 
004E26C0  Unknown   Unknown  Unknownlapw2c 
004A1AAE  Unknown   Unknown  Unknownlapw2c 
004A0FEF  Unknown   Unknown  Unknownlapw2c 
004BF008  Unknown   Unknown  Unknownlapw2c 
00474399  MAIN__148  lapw2_tmp_.Flapw2c 
004038CC  Unknown   Unknown  Unknownlibc.so.6  
003D66C1ECDD  Unknown   Unknown  Unknownlapw2c 
004037C9  Unknown   Unknown  Unknown0.006u 0.006s 0:00.01 
0.0% 0+0k 0+8io 0pf+0werror: command   /usr/local/WIEN2K_12/lapw2c 
uplapw2.def   failed

===
I have searched in the wien2k mailing list regarding to this error and have not 
found any suitable information. Kindly, suggest me the possible reason for this 
error.

thanks in advance

With best regards,

Ch. Venkatesh,C/o. Prof. V. Srinivas,Department of Physics IIT chennaiph: 
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MADIREL Laboratory
Avenue Normandie-Niemen
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Re: [Wien] error while calculating DOS

[Pascal BOULET]

Well, I expected your struct file would be missing. But if it is not the case, 
then I do not know. Sorry...

venkatesh chandragiri venkyphysicsi...@gmail.com wrote:Dear Pascal,
thanks for your prompt reply. The file.20 indicate the case.struct of the 
system. The folder in which i am doing calculation contains this case.struct 
file. But after running the command x lapw2 -up -qtl -c , the uplapw2.def 
file does not contain any information other than the a line as given below


31,'./Fe2VA75In25_SP_SCF.helpup', 'unknown','formatted',0



the uplaw2.def file before DOS calculations looks as given below
=
 2,'Fe2VA75In25_SP_SCF.nshup',    'unknown','formatted',0 
3,'Fe2VA75In25_SP_SCF.in1c',   'unknown','formatted',0 
4,'Fe2VA75In25_SP_SCF.inso',           'unknown','formatted',0 
5,'Fe2VA75In25_SP_SCF.in2c',   'old',    'formatted',0 
6,'Fe2VA75In25_SP_SCF.output2up','unknown','formatted',0 
7,'Fe2VA75In25_SP_SCF.vorbup','unknown','formatted',0 
8,'Fe2VA75In25_SP_SCF.clmvalup','unknown','formatted',010,'./Fe2VA75In25_SP_SCF.vectorup',
 'unknown','unformatted',900011,'Fe2VA75In25_SP_SCF.weightup',    
'unknown','formatted',013,'Fe2VA75In25_SP_SCF.recprlist',      
'unknown','unformatted',900014,'Fe2VA75In25_SP_SCF.kgen',        
'unknown','formatted',015,'Fe2VA75In25_SP_SCF.tmpup',       
'unknown','unformatted',016,'Fe2VA75In25_SP_SCF.qtlup',       
'unknown','formatted',017,'Fe2VA75In25_SP_SCF.weightaverup','unknown','formatted',018,'Fe2VA75In25_SP_SCF.vspup',
       'old',    'formatted',019,'Fe2VA75In25_SP_SCF.vnsup',       
'unknown','formatted',020,'Fe2VA75In25_SP_SCF.struct',         'old',    
'formatted',021,'Fe2VA75In25_SP_SCF.scf2up','unknown','formatted',022,'Fe2VA75In25_SP_SCF.rotlm',
   'unknown',    'formatted',023,'Fe2VA75In25_SP_SCF.radwfup',   'unknown',    
'formatted',026,'Fe2VA75In25_SP_SCF.weighup',   
'unknown','unformatted',027,'Fe2VA75In25_SP_SCF.weighdn',   
'unknown','unformatted',029,'Fe2VA75In25_SP_SCF.energydn','unknown','formatted',030,'Fe2VA75In25_SP_SCF.energyup',
 'unknown','formatted',032,'Fe2VA75In25_SP_SCF.qdmftup',   'unknown',    
'formatted',034,'Fe2VA75In25_SP_SCF.oubwinup',   'unknown',    
'formatted',0231,'Fe2VA75In25_SP_SCF.dmftsym',   'unknown',    'formatted',0
===
why the content in the uplapw2.def is removed if i run the command x lapw2 -up 
-qtl -c.
thanks you for your earlier suggestion and looking for your response.
with best Regards,
Ch. Venkatesh,C/o. Prof. V. Srinivas,Department of Physics IIT chennaiph: 
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Avenue Normandie-Niemen
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Re: [Wien] Error with case.vectorhfup_old

[Pascal BOULET]

Thank you Gavin. In spite of my search on the mailing-list I didn't manage to 
spot the answer.

Regards
Pascal

Gavin Abo gs...@crimson.ua.edu wrote:The problem that you are seeing for  
your spin polarized case is probably the same as was previously  
reported for a non-spin polarized case:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09890.html

  On 4/1/2014 1:03 PM, Pascal BOULET wrote:

Dear Oleg,

  Yes, you are right: the scratch path is appended. So I do not 
 understand what's going on. I'm going to set the scratch  directory as 
the working directory.

  Thank you
  Pascal

Oleg Rubel oru...@lakeheadu.ca wrote: 
   Looking into a definition file can help to narrowdown the 
problem:  
$ echo $SCRATCH  $ cat lapw1.def
  $ cat hf.def  
in *def files you should see the vector files   
 appended with a path to scratch.  
Oleg  

On Tue, Apr 1, 2014 at 1:18 PM,  pascal boulet 
pascal.bou...@univ-amu.fr  wrote:
  Dearall,

I am facing a problem while performing an EXX   
 calculation. I have followed the manual section4.5.8 
so I think the input files are OK. The problemarises when 
starting the HF calculation. Thecase.vectorhfup_old file is 
not found.

In my configuration, the calculations are performed 
   in the /scratch/WIEN2K/case directory but the
vector files are stored in the /scratch/WIEN2kone.

I have noticed that in runsp_lapw, in the various   
 sections dealing with the -hf option,  the
variable $scratch is not invoked before the various
case.vector files. So I was wondering if theproblem was 
there or not.

Thank you for your help.
Best regards
Pascal

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[Wien] Error with case.vectorhfup_old

[pascal boulet]

Dear all,

I am facing a problem while performing an EXX calculation. I have 
followed the manual section 4.5.8 so I think the input files are OK. The 
problem arises when starting the HF calculation. The case.vectorhfup_old 
file is not found.


In my configuration, the calculations are performed in the 
/scratch/WIEN2K/case directory but the vector files are stored in the 
/scratch/WIEN2k one.


I have noticed that in runsp_lapw, in the various sections dealing 
with the -hf option,  the variable $scratch is not invoked before the 
various case.vector files. So I was wondering if the problem was 
there or not.


Thank you for your help.
Best regards
Pascal

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Re: [Wien] Error with case.vectorhfup_old

[Pascal BOULET]

Dear Oleg,

Yes, you are right: the scratch path is appended. So I do not understand what's 
going on. I'm going to set the scratch directory as the working directory.

Thank you
Pascal

Oleg Rubel oru...@lakeheadu.ca wrote:Looking into a definition file can help 
to narrow down the problem:
$ echo $SCRATCH$ cat lapw1.def$ cat hf.def
in *def files you should see the vector files appended with a path to scratch.
Oleg

On Tue, Apr 1, 2014 at 1:18 PM, pascal boulet pascal.bou...@univ-amu.fr wrote:
Dear all,

I am facing a problem while performing an EXX calculation. I have followed the 
manual section 4.5.8 so I think the input files are OK. The problem arises when 
starting the HF calculation. The case.vectorhfup_old file is not found.

In my configuration, the calculations are performed in the 
/scratch/WIEN2K/case directory but the vector files are stored in the 
/scratch/WIEN2k one.

I have noticed that in runsp_lapw, in the various sections dealing with the 
-hf option,  the variable $scratch is not invoked before the various 
case.vector files. So I was wondering if the problem was there or not.

Thank you for your help.
Best regards
Pascal

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Re: [Wien] mBJ calculation stops after 2 cycles

[Pascal BOULET]

Dear all,

thank you for your answers. I could not really identify the problem although I 
have a hint. I solved the problem by starting the whole calculations from 
scratch (including the SCF with a standard XC functional). 

I guess the problem was caused by an intermediate calculation that was that of 
the band structure with the
PBEsol functional. This might have messed up the subsequent mBJ calculation. But
strangely enough, the SCF with the mBJ potential stopped at the second step. 

Best
Pascal


 
 From: Lyudmila Dobysheva lyuk...@mail.ru
 Sent: Thu Feb 06 11:11:01 CET 2014
 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
 Subject: Re: [Wien] mBJ calculation stops after 2 cycles
 
 
 On 06.02.2014 13:36, Pascal BOULET wrote:
  I forgot to mention that I tried twice the calculation and I got the same 
  result. So, it does not seem to be an accidental failure.
 
 1)
   If repeats, make in terminal:
   x lcore
   and see the results.
 ???
 
  -rw-r--r-- 1 paboulet pmc6881 2.4K 2014-02-05 18:43 MS.struct
  -rw-r--r-- 1 paboulet pmc6881  825 2014-02-05 18:45 MS.inc
  -rw--- 1 paboulet pmc6881  62K 2014-02-05 23:13 MS.vsp
  -rw--- 1 paboulet pmc6881 977K 2014-02-05 23:13 MS.vns
  -rw--- 1 paboulet pmc6881  62K 2014-02-05 23:14 MS.vrespcor
  -rw--- 1 paboulet pmc6881 1.1K 2014-02-05 23:14 MS.scfc
  -rw--- 1 paboulet pmc6881  73K 2014-02-05 23:14 MS.rsplcore
  -rw--- 1 paboulet pmc6881 8.6K 2014-02-05 23:14 MS.outputc
  -rw--- 1 paboulet pmc6881  160 2014-02-05 23:14 MS.corewf
  -rw--- 1 paboulet pmc6881  62K 2014-02-05 23:14 MS.clmcor
 
 We see that some output of lcore had been actually done.
 2) Look in scfc and outputc files what they contain.
 3) better send struct file, so that we could repeat the calculation.
 4) now I cannot understand from where you have taken the line in the 
 first letter:
 ec cc and fc_conv 0 0 1
 in cycle 2ETEST: 3.399591825000   CTEST: .5658994
 Mixer should have done this, but lcore stopped in the cycle 2 ???
 Send, then, the dayfile also.
 
  On 06.02.2014 03:25, pascal boulet wrote:
  After 2 cycles the job
  stops when starting the lcore program. The dayfile file reads:
  error: command   wien2k_13/lcore lcore.def failed
  The lcore.error file is empty.
 
 5) do look inside the lcore.error file, maybe it is not empty.
 
 Best wishes
Lyudmila Dobysheva
 --
 Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
 426001 Izhevsk, ul.Kirova 132
 RUSSIA
 --
 Tel.:7(3412) 218988(office), 722529(Fax)
 E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
  lyuk...@gmail.com (home)
 Skype:  lyuka17 (home), lyuka18 (office)
 http://fti.udm.ru/content/view/25/103/lang,english/
 --
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-
Pascal Boulet
Aix-Marseille University 
MADIREL Laboratory
Avenue Normandie-Niemen
13397 Marseille Cedex 20
Email: pascal.bou...@univ-amu.fr
Tel. +33 413 55 18 10
Fax  +33 413 55 18 50
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Re: [Wien] mBJ calculation stops after 2 cycles

[Pascal BOULET]

I forgot to mention that I tried twice the calculation and I got the same 
result. So, it does not seem to be an accidental failure.

Second, I checked the lcore.def file: all the files mentioned in there exist 
and are not empty. It contains the following:

 5,'MS.inc', 'old','formatted',0
 6,'MS.outputc','unknown','formatted',0
 8,'MS.vsp','old','formatted',0
 9,'MS.clmcor', 'unknown','formatted',0
19,'MS.vns','unknown','formatted',0
20,'MS.struct',  'old','formatted',0 
21,'MS.scfc',   'unknown','formatted',0
28,'MS.vrespcor',   'unknown','formatted',0
29,'MS.corewf',   'unknown','formatted',0
83,'MS.rsplcore',   'unknown','formatted',0

and the listing of the files returns:

-rw-r--r-- 1 paboulet pmc6881 2.4K 2014-02-05 18:43 MS.struct
-rw-r--r-- 1 paboulet pmc6881  825 2014-02-05 18:45 MS.inc
-rw--- 1 paboulet pmc6881  62K 2014-02-05 23:13 MS.vsp
-rw--- 1 paboulet pmc6881 977K 2014-02-05 23:13 MS.vns
-rw--- 1 paboulet pmc6881  62K 2014-02-05 23:14 MS.vrespcor
-rw--- 1 paboulet pmc6881 1.1K 2014-02-05 23:14 MS.scfc
-rw--- 1 paboulet pmc6881  73K 2014-02-05 23:14 MS.rsplcore
-rw--- 1 paboulet pmc6881 8.6K 2014-02-05 23:14 MS.outputc
-rw--- 1 paboulet pmc6881  160 2014-02-05 23:14 MS.corewf
-rw--- 1 paboulet pmc6881  62K 2014-02-05 23:14 MS.clmcor


 
 From: Lyudmila Dobysheva lyuk...@mail.ru
 Sent: Thu Feb 06 07:19:02 CET 2014
 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
 Subject: Re: [Wien] mBJ calculation stops after 2 cycles
 
 
 On 06.02.2014 03:25, pascal boulet wrote:
  After 2 cycles the job
  stops when starting the lcore program. The dayfile file reads:
  error: command   wien2k_13/lcore lcore.def failed
  The lcore.error file is empty.
 
 Is there an lcore.def file? What it contains?
 Make again:
   run_lapw -p -ec 0.0001 -cc 0.01 -i 200 -NI
 Does the error repeat in the first or other cycle? If no - that was some 
 aсcidental failure, for example, problem with disk, or the like.
 
 If repeats, make in terminal:
 x lcore
 and see the results.
 
 Best wishes
Lyudmila Dobysheva
 --
 Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
 426001 Izhevsk, ul.Kirova 132
 RUSSIA
 --
 Tel.:7(3412) 218988(office), 722529(Fax)
 E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
  lyuk...@gmail.com (home)
 Skype:  lyuka17 (home), lyuka18 (office)
 http://fti.udm.ru/content/view/25/103/lang,english/
 --
 ___
 Wien mailing list
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 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html



-
Pascal Boulet
Aix-Marseille University 
MADIREL Laboratory
Avenue Normandie-Niemen
13397 Marseille Cedex 20
Email: pascal.bou...@univ-amu.fr
Tel. +33 413 55 18 10
Fax  +33 413 55 18 50
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Re: [Wien] mBJ calculation stops after 2 cycles

[Pascal BOULET]

Hi,

Yes, I have just checked this out.

Pascal


 
 From: t...@theochem.tuwien.ac.at
 Sent: Thu Feb 06 10:48:13 CET 2014
 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
 Subject: Re: [Wien] mBJ calculation stops after 2 cycles
 
 
 Hi,
 
 are you sure that the executable wien2k_13/lcore is present?
 
 F
 
 On Thu, 6 Feb 2014, Pascal BOULET wrote:
 
 
  I forgot to mention that I tried twice the calculation and I got the same 
  result. So, it does not seem to be an accidental failure.
 
  Second, I checked the lcore.def file: all the files mentioned in there 
  exist and are not empty. It contains the following:
 
  5,'MS.inc', 'old','formatted',0
  6,'MS.outputc','unknown','formatted',0
  8,'MS.vsp','old','formatted',0
  9,'MS.clmcor', 'unknown','formatted',0
  19,'MS.vns','unknown','formatted',0
  20,'MS.struct',  'old','formatted',0 
  21,'MS.scfc',   'unknown','formatted',0
  28,'MS.vrespcor',   'unknown','formatted',0
  29,'MS.corewf',   'unknown','formatted',0
  83,'MS.rsplcore',   'unknown','formatted',0
 
  and the listing of the files returns:
 
  -rw-r--r-- 1 paboulet pmc6881 2.4K 2014-02-05 18:43 MS.struct
  -rw-r--r-- 1 paboulet pmc6881  825 2014-02-05 18:45 MS.inc
  -rw--- 1 paboulet pmc6881  62K 2014-02-05 23:13 MS.vsp
  -rw--- 1 paboulet pmc6881 977K 2014-02-05 23:13 MS.vns
  -rw--- 1 paboulet pmc6881  62K 2014-02-05 23:14 MS.vrespcor
  -rw--- 1 paboulet pmc6881 1.1K 2014-02-05 23:14 MS.scfc
  -rw--- 1 paboulet pmc6881  73K 2014-02-05 23:14 MS.rsplcore
  -rw--- 1 paboulet pmc6881 8.6K 2014-02-05 23:14 MS.outputc
  -rw--- 1 paboulet pmc6881  160 2014-02-05 23:14 MS.corewf
  -rw--- 1 paboulet pmc6881  62K 2014-02-05 23:14 MS.clmcor
 
 
  
  From: Lyudmila Dobysheva lyuk...@mail.ru
  Sent: Thu Feb 06 07:19:02 CET 2014
  To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
  Subject: Re: [Wien] mBJ calculation stops after 2 cycles
  
  
  On 06.02.2014 03:25, pascal boulet wrote:
   After 2 cycles the job
   stops when starting the lcore program. The dayfile file reads:
   error: command   wien2k_13/lcore lcore.def failed
   The lcore.error file is empty.
  
  Is there an lcore.def file? What it contains?
  Make again:
run_lapw -p -ec 0.0001 -cc 0.01 -i 200 -NI
  Does the error repeat in the first or other cycle? If no - that was some 
  aсcidental failure, for example, problem with disk, or the like.
  
  If repeats, make in terminal:
  x lcore
  and see the results.
  
  Best wishes
 Lyudmila Dobysheva
  --
  Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
  426001 Izhevsk, ul.Kirova 132
  RUSSIA
  --
  Tel.:7(3412) 218988(office), 722529(Fax)
  E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
   lyuk...@gmail.com (home)
  Skype:  lyuka17 (home), lyuka18 (office)
  http://fti.udm.ru/content/view/25/103/lang,english/
  --
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  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
 
 
 
  -
  Pascal Boulet
  Aix-Marseille University 
  MADIREL Laboratory
  Avenue Normandie-Niemen
  13397 Marseille Cedex 20
  Email: pascal.bou...@univ-amu.fr
  Tel. +33 413 55 18 10
  Fax  +33 413 55 18 50
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-
Pascal Boulet
Aix-Marseille University 
MADIREL Laboratory
Avenue Normandie-Niemen
13397 Marseille Cedex 20
Email: pascal.bou...@univ-amu.fr
Tel. +33 413 55 18 10
Fax  +33 413 55 18 50
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[Wien] mBJ calculation stops after 2 cycles

[pascal boulet]

Dear all,

I am trying to run a mBJ calculation. I have done the initialization 
steps, then I am submitting the SCF calcultion. After 2 cycles the job 
stops when starting the lcore program. The dayfile file reads:

error: command   wien2k_13/lcore lcore.def   failed

The lcore.error file is empty. There is no information in the logs. No 
idea what's going on!


Here's the sequence of jobs:
   (run_lapw) options: -p -ec 0.0001 -cc 0.01 -i 200 -NI
Wed Feb  5 23:12:33 CET 2014 (x) lapw0 -grr -p
Wed Feb  5 23:12:40 CET 2014 (x) lapw0 -p
Wed Feb  5 23:12:47 CET 2014 (x) lapw1 -p -c
Wed Feb  5 23:13:06 CET 2014 (x) lapw2 -p -vresp -c
Wed Feb  5 23:13:25 CET 2014 (x) sumpara -d
Wed Feb  5 23:13:27 CET 2014 (x) sumpara_vresp -d
Wed Feb  5 23:13:29 CET 2014 (x) lcore
Wed Feb  5 23:13:30 CET 2014 (x) mixer
Wed Feb  5 23:13:33 CET 2014 (x) mixer_vresp
Wed Feb  5 23:13:34 CET 2014 (x) lapw0 -grr -p
Wed Feb  5 23:13:38 CET 2014 (x) lapw0 -p
Wed Feb  5 23:13:44 CET 2014 (x) lapw1 -p -c
Wed Feb  5 23:14:03 CET 2014 (x) lapw2 -p -vresp -c
Wed Feb  5 23:14:21 CET 2014 (x) sumpara -d
Wed Feb  5 23:14:23 CET 2014 (x) sumpara_vresp -d
Wed Feb  5 23:14:24 CET 2014 (x) lcore

Of course the calculation is not converged:
ec cc and fc_conv 0 0 1
in cycle 2ETEST: 3.399591825000   CTEST: .5658994


Any help would be welcome.

Thank you
Best regards
Pascal

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[Wien] Crystal symmetry and k-mesh

[pascal boulet]

Dear all,

I have a question about the symmetry in crystals. We have done 
calculations on a supercell in which we substituted an impurity atom for 
a pristine atom. The symmetry of crystal is P1 (identity only) according 
to Wien2k.


We used a k-points grid 18x9x5 (=810 k-points) but the number of 
k-points used during SCF is 405. Is there an additional symmetry element 
that accounts for this reduction (e.g. time inversion)?


Thank you for your answer.
Regards,
Pascal

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[Wien] eigenvectors storage

[pascal boulet]

Dear all,

We are doing quite big SCF calculations that involve the storage of
large files that contain eigenvectors. But we only need the electronic
bands.

We would like to know if the eigenvector files are used from one scf
step to the next or if the vectors are stored in memory. If they are
stored in memory, is it possible to tell the program not to dump the
eigenvectors on the disk?

Thank you in advance,
Best regards
Pascal





-- 
Pascal Boulet, PhD, computational chemist
Aix-Marseille Universit? 
Laboratoire MADIREL
Avenue Normandie-Niemen
13397 Marseille Cedex 20
France
**
Tel. (+33) (0)413.55.18.10
Fax. (+33) (0)413.55.18.50
**
pascal.boulet at univ-amu.fr
**
https://sites.google.com/a/univ-provence.fr/pb-comput-chem
%%

[Wien] eigenvectors storage

[pascal boulet]

All right, thank you for your pompt reply.

Pascal

On 27/08/2012 12:19, Peter Blaha wrote:
 No, this is not possible (if the vectors are so big that you cannot
 store them on disk,
 you cannot store them in memory either).

 You can use $SCRATCH (a temporary filesystem if this is available on
 your machine).

 And you can reduce Emax (last line in case.in1), so that less
 eigenvalues are stored,
 which makes the vector file also smaller. But beware: if Emax is too
 small, you may not have
 enough eigenvalues to get all your electrons into some bands, and
 iterative diag.
 does not work either.




 Am 27.08.2012 11:13, schrieb pascal boulet:

 Dear all,

 We are doing quite big SCF calculations that involve the storage of
 large files that contain eigenvectors. But we only need the electronic
 bands.

 We would like to know if the eigenvector files are used from one scf
 step to the next or if the vectors are stored in memory. If they are
 stored in memory, is it possible to tell the program not to dump the
 eigenvectors on the disk?

 Thank you in advance,
 Best regards
 Pascal







-- 
Pascal Boulet, PhD, computational chemist
Aix-Marseille Universit? 
Laboratoire MADIREL
Avenue Normandie-Niemen
13397 Marseille Cedex 20
France
**
Tel. (+33) (0)413.55.18.10
Fax. (+33) (0)413.55.18.50
**
pascal.boulet at univ-amu.fr
**
https://sites.google.com/a/univ-provence.fr/pb-comput-chem
%%

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

[pascal boulet]

 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



-- 
Pascal Boulet, PhD, computational chemist
Aix-Marseille Universit? 
Laboratoire MADIREL
Avenue Normandie-Niemen
13397 Marseille Cedex 20
France
**
Tel. (+33) (0)413.55.18.10
Fax. (+33) (0)413.55.18.50
**
pascal.boulet at univ-amu.fr
**
https://sites.google.com/a/univ-provence.fr/pb-comput-chem
%%

[Wien] Fwd: not getting convergence with MBJ potential

[pascal boulet]

Hello,

It is strange that you have such a bad convergence on the energy and the
charge after that many cycles.
My feeling is that something is wrong in the input.

Have a look at the user manual. From page 205 on, there is an
explanation of the meaning of ghost bands. You have to experiment on
your chemical system to get rid of them.

Pascal


On 12/12/2011 05:21, shamik chakrabarti wrote:
 Dear wien2k users,

Any response of my previous mail will be very
 helpful for us. Eagerly waiting for your comments.

 with regards,

 -- Forwarded message --
 From: *shamik chakrabarti* shamikphy at gmail.com
 mailto:shamikphy at gmail.com
 Date: Sun, Dec 11, 2011 at 5:42 PM
 Subject: not getting convergence with MBJ potential
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
 mailto:wien at zeus.theochem.tuwien.ac.at


 Dear wien2k users,

I am trying to simulate electronic structure of
 a charge transfer insulator. Our system consists of a unit cell having
 56 atoms and we are using 14 k-points. As GGA+U method was failed to
 reproduce the proper band gap (in fact much less than the
 experimentally obtained one) we have opted for MBJ potential.
 *Initially the mixing parameter was set to 0.2 and we got Ghost band
 error after few iterations. Hence we reduce the mixing parameter to
 0.15.* Until now still it has shown no error except some extra message
 in case.dayfile. I am giving those messages below. So far e.c.  c.c
 were achieved up to 2.239...  5.4599 respectively and already 36
 iterations are over. My questions are:

 (1) Is it ok to set up a mixing parameter of 0.15 that is with it, is
 it possible to reach convergence?

 (2) As plain GGA takes around 80 iterations to converge, is it that
 MBJ potential will take much higher than that as we know it is always
 hard to get convergence with this method?

 (3) what are the meanings of the given messages below:

   lapw2 -c -up   -vresp (17:12:13)lapw1  -c -dn(16:19:33)
 10848.369u 98.026s 52:39.78 346.4%0+0k 0+1099920io 0pf+0w
lapw1  -c -up(15:26:49) 10864.462u 99.082s 52:44.39 346.4%0+0k
 0+1100232io 0pf+0w
 460.324u 151.313s 6:52.62 148.2%0+0k 0+732368io 0pf+0w
  -5.956509016536202E-002
   3.325214690385789E-002 -9.166205529297161E-002 tauwrong=
  int:rho,tauw,grho,g2rho  2.146196813781874E-002  1.287982148952303E-002
  -4.564940741427861E-002
   3.061850458947012E-002 -5.357427363703868E-002 tauwrong=
  int:rho,tauw,grho,g2rho  1.778719641126464E-002
  1.317651193616000E-002*what is tauwrong?*
  -4.561631481999567E-002
   3.051935798833875E-002 -5.372842413400847E-002 tauwrong=
  int:rho,tauw,grho,g2rho  1.783702549056333E-002  1.305474408433668E-002
  -2.872847342414767E-002
   2.625149916992486E-002 -2.271097056901070E-002 tauwrong=
  int:rho,tauw,grho,g2rho  1.456340274765583E-002  1.183001700580401E-002
  -2.843529510619935E-002
   2.60760246414E-002 -2.279192386903682E-002 tauwrong=
  int:rho,tauw,grho,g2rho  1.462794826548238E-002  1.162089194449066E-002
  -1.211083415464120E-002
 ..
 ..
lapw0 (15:19:56)  sphere:rho,tauw,grho,g2rho   7.4687572237  
  180.956718336004 
lapw0 -grr (15:15:10) 315.375u 93.253s 4:45.73 143.0%0+0k
 0+

  
 Any response in this regard will be very helpful for us. Thanks in
 advance.

 with regards,
 -- 
 Shamik Chakrabarti
 Senior Research Fellow
 Dept. of Physics  Meteorology
 Material Processing  Solid State Ionics Lab
 IIT Kharagpur
 Kharagpur 721302
 INDIA



 -- 
 Shamik Chakrabarti
 Senior Research Fellow
 Dept. of Physics  Meteorology
 Material Processing  Solid State Ionics Lab
 IIT Kharagpur
 Kharagpur 721302
 INDIA


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-- 
Dr. pascal Boulet, computational chemist
University of Aix-Marseille I 
Laboratoire Chimie Provence, UMR 6264
Group of Theoretical Chemistry
Avenue Normandie-Niemen
13397 Marseille Cedex 20
France
**
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Fax. (+33) (0)413.55.18.50
**
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%%

* Fran?ais - d?tect?
* Anglais
* Fran?ais

* Anglais
* Fran?ais

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[Wien] Fwd: not getting convergence with MBJ potential

[pascal boulet]

Dear Dr. Chakrabarti,

All right. So, another idea: could it be that you restarted your m-BJ
calculation using the converged GGA or GGA+U density? I ran into these
kinds of troubles several times. I found it preferable to start from
scratch...

Hope this help,
Pascal

On 12/12/2011 08:45, shamik chakrabarti wrote:
 Dear Dr. Pascal,  

 As we were getting Ghost band error due to large
 charge fluctuation during initial cycle *we have reduced the mixing
 parameter from 0.2 to 0.15  hence thereafter we have not received
 ghost band error yet.*

 As long as variation of RMT is concerned the variation is only from
 1.7 to 2.01 in the structure.

 So far there is no energy equivalence between a local orbital and
 overall energy parameter which can induce ghost band error.

 Also we have achieved convergence of -0.34 with plain GGA and only
 with MBJ potential we are getting the convergence problem and again
 plain GGA and also GGA+U have not given the proper electronic structure.

 As far as the structure is concerned we are very much sure about its
 structural parameters as they are giving the same XRD as experiment
 when the positional coordinates and lattice parameters of the 56 atom
 cell were put into a software powdcell.

 looking forwards to your comments.

 with regards,
 On Mon, Dec 12, 2011 at 12:26 PM, pascal boulet
 pascal.boulet at univ-provence.fr
 mailto:pascal.boulet at univ-provence.fr wrote:

 Hello,

 It is strange that you have such a bad convergence on the energy
 and the
 charge after that many cycles.
 My feeling is that something is wrong in the input.

 Have a look at the user manual. From page 205 on, there is an
 explanation of the meaning of ghost bands. You have to experiment on
 your chemical system to get rid of them.

 Pascal


 On 12/12/2011 05:21, shamik chakrabarti wrote:
  Dear wien2k users,
 
 Any response of my previous mail will be very
  helpful for us. Eagerly waiting for your comments.
 
  with regards,
 
  -- Forwarded message --
  From: *shamik chakrabarti* shamikphy at gmail.com
 mailto:shamikphy at gmail.com
  mailto:shamikphy at gmail.com mailto:shamikphy at gmail.com
  Date: Sun, Dec 11, 2011 at 5:42 PM
  Subject: not getting convergence with MBJ potential
  To: A Mailing list for WIEN2k users
 wien at zeus.theochem.tuwien.ac.at
 mailto:wien at zeus.theochem.tuwien.ac.at
  mailto:wien at zeus.theochem.tuwien.ac.at
 mailto:wien at zeus.theochem.tuwien.ac.at
 
 
  Dear wien2k users,
 
 I am trying to simulate electronic
 structure of
  a charge transfer insulator. Our system consists of a unit cell
 having
  56 atoms and we are using 14 k-points. As GGA+U method was failed to
  reproduce the proper band gap (in fact much less than the
  experimentally obtained one) we have opted for MBJ potential.
  *Initially the mixing parameter was set to 0.2 and we got Ghost band
  error after few iterations. Hence we reduce the mixing parameter to
  0.15.* Until now still it has shown no error except some extra
 message
  in case.dayfile. I am giving those messages below. So far e.c.  c.c
  were achieved up to 2.239...  5.4599 respectively and already 36
  iterations are over. My questions are:
 
  (1) Is it ok to set up a mixing parameter of 0.15 that is with
 it, is
  it possible to reach convergence?
 
  (2) As plain GGA takes around 80 iterations to converge, is it that
  MBJ potential will take much higher than that as we know it is
 always
  hard to get convergence with this method?
 
  (3) what are the meanings of the given messages below:
 
lapw2 -c -up   -vresp (17:12:13)lapw1  -c -dn(16:19:33)
  10848.369u 98.026s 52:39.78 346.4%0+0k 0+1099920io 0pf+0w
 lapw1  -c -up(15:26:49) 10864.462u 99.082s 52:44.39
 346.4%0+0k
  0+1100232io 0pf+0w
  460.324u 151.313s 6:52.62 148.2%0+0k 0+732368io 0pf+0w
   -5.956509016536202E-002
3.325214690385789E-002 -9.166205529297161E-002 tauwrong=
   int:rho,tauw,grho,g2rho  2.146196813781874E-002
  1.287982148952303E-002
   -4.564940741427861E-002
3.061850458947012E-002 -5.357427363703868E-002 tauwrong=
   int:rho,tauw,grho,g2rho  1.778719641126464E-002
   1.317651193616000E-002*what is tauwrong?*
   -4.561631481999567E-002
3.051935798833875E-002 -5.372842413400847E-002 tauwrong=
   int:rho,tauw,grho,g2rho  1.783702549056333E-002
  1.305474408433668E-002
   -2.872847342414767E-002
2.625149916992486E-002 -2.271097056901070E-002 tauwrong=
   int:rho,tauw,grho,g2rho  1.456340274765583E-002
  1.183001700580401E-002
   -2.843529510619935E-002
2.60760246414E-002 -2.279192386903682E-002

[Wien] WARNING: R0 for atom 1 Z= 92.00 too big Error

[pascal boulet]

Dear Ghosh,

I do not think that the warning is related to your compilation option.
This issue is covered in the FAC of Wien2k website:
http://www.wien2k.at/reg_user/faq/

Try first to decrease R0 in the CASE.struct file.

Hope this help
Pascal

* Anglais - d?tect?
* Anglais
* Fran?ais

* Anglais
* Fran?ais

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[Wien] Error: 'LOPW plane waves exhausted'

[pascal boulet]

I forgot to remove the PGP signature. That's probably the reason why the
filter was triggered.


Regarding the plane waves exhaust, I guess that it is a more difficult
problem than just a too low RKmax value, because I have increased RKmax
up to 12 and I still observe Wien2K crashing.

For now, I do not know how to cure the problem.

Pascal

[Wien] Error: 'LOPW plane waves exhausted'

[pascal boulet]

-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1


Dear all,

I am trying to set up calculations on a Gamma brass structure. The
problem is that W2K (version 11) stops with the error 'LOPW plane waves
exhausted' in lapw1. The topic has already been reported on the list
(Feb. 2011) but the answers there are not very clear to me. Here is what
I am doing.

So, I am starting with Copper with a gamma brass structure (group number
217).  The structure generated by W2K from a CIF file (4 inequivalent
positions) looks correct. The local symmetry of the atomic sites agrees
with that given on the Bilbao website.

Now comes the generation of the atomic densities. According to the
electronic structure of Cu which is:

 E-up(Ry)  E-dn(Ry)   Occupancy   q/sphere  core-state
  1S-650.760163   -650.760146  1.00  1.001.  T
  2S -78.505196-78.461906  1.00  1.001.  T
  2P*-68.813819-68.782078  1.00  1.001.  T
  2P -67.308434-67.275562  2.00  2.001.  T
  3S  -8.856436 -8.771764  1.00  1.000.  F
  3P* -5.848176 -5.764727  1.00  1.000.9996  F
  3P  -5.655968 -5.573289  2.00  2.000.9995  F
  3D* -0.747458 -0.672780  2.00  2.000.9718  F
  3D  -0.725704 -0.651398  3.00  2.000.9708  F
  4S  -0.433190 -0.420827  1.00  1.000.4335  F

I choose the core-valence energy separation to be -10 Ry because the
default -6.0 Ry would separate the 3s and the 3p states which does not
seem wise to me. I think this is what is done in the example for Zn in
the manual. Is it correct to choose -10 Ry?

Here is a sample of the file case.in1c obtained automatically using w2web:

WFFIL  EF= 0.5   (WFFIL, WFPRI, ENFIL, SUPWF)
  7.00   104 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.305  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 00.30  0.000 CONT 1
 0   -8.56  0.001 STOP 1
 10.30  0.000 CONT 1
 1   -5.36  0.001 STOP 1
 20.30  0.005 CONT 1
etc. for the other 3 atoms.

which I changed to:

WFFIL  EF= 0.5   (WFFIL, WFPRI, ENFIL, SUPWF)
  7.00   104 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.305  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 00.30  0.000 CONT 0
 0   -8.56  0.001 STOP 0
 10.30  0.000 CONT 0
 1   -5.36  0.001 STOP 0
 20.30  0.005 CONT 1

in order to match the example for TiO2. Whether I change the file or not
does not change the final result anyway, I mean the crash!

In the mailing-list it is suggested to increase RKmax, which I did up to
9. No change.

For information here is the cif file of the structure:
data_generated_by_bilbao_crystallographic_server

_cell_length_a   8.878
_cell_length_b   8.878
_cell_length_c   8.878
_cell_angle_alpha90
_cell_angle_beta 90
_cell_angle_gamma90   
_symmetry_space_group_name_H-M   'I-43m'
_symmetry_Int_Tables_number  217

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1'x,y,z'
2'-x,-y,z'
3'-x,y,-z'
4'x,-y,-z'
5'z,x,y'
6'z,-x,-y'
7'-z,-x,y'
8'-z,x,-y'
9'y,z,x'
10   '-y,z,-x'
11   'y,-z,-x'
12   '-y,-z,x'
13   'y,x,z'
14   '-y,-x,z'
15   'y,-x,-z'
16   '-y,x,-z'
17   'x,z,y'
18   '-x,z,-y'
19   '-x,-z,y'
20   'x,-z,-y'
21   'z,y,x'
22   'z,-y,-x'
23   '-z,y,-x'
24   '-z,-y,x'
25   'x+1/2,y+1/2,z+1/2'
26   '-x+1/2,-y+1/2,z+1/2'
27   '-x+1/2,y+1/2,-z+1/2'
28   'x+1/2,-y+1/2,-z+1/2'
29   'z+1/2,x+1/2,y+1/2'
30   'z+1/2,-x+1/2,-y+1/2'
31   '-z+1/2,-x+1/2,y+1/2'
32   '-z+1/2,x+1/2,-y+1/2'
33   'y+1/2,z+1/2,x+1/2'
34   '-y+1/2,z+1/2,-x+1/2'
35   'y+1/2,-z+1/2,-x+1/2'
36   '-y+1/2,-z+1/2,x+1/2'
37   'y+1/2,x+1/2,z+1/2'
38   '-y+1/2,-x+1/2,z+1/2'
39   'y+1/2,-x+1/2,-z+1/2'
40   '-y+1/2,x+1/2,-z+1/2'
41   'x+1/2,z+1/2,y+1/2'
42   '-x+1/2,z+1/2,-y+1/2'
43   '-x+1/2,-z+1/2,y+1/2'
44   'x+1/2,-z+1/2,-y+1/2'
45   'z+1/2,y+1/2,x+1/2'
46   'z+1/2,-y+1/2,-x+1/2'
47   '-z+1/2,y+1/2,-x+1/2'
48   '-z+1/2,-y+1/2,x+1/2'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1   Cu ? 8c 0.10890  0.10890  0.10890
Cu2   Cu ? 8c 0.82800  0.82800  0.82800
Cu3   Cu ? 12e0.35580  0.0  0.0
Cu4   Cu ? 24g0.31280  0.31280  0.03660

I can provide additional information from W2K output files if necessary.

Thank you for your help
Best regards
Pascal

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* Anglais
* Fran?ais

* Anglais
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[Wien] weird behaviour between different machines

[pascal boulet]

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[Wien] question about plotting in wien2k

[pascal boulet]

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[Wien] optimize.job script for mBJ functional

[pascal boulet]

-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1

Hello,

Maybe I am wrong, but I thought that these kind of potential functional
without corresponding energy functionals are not suitable for doing
structure optimizations...

Pascal

Le 09/02/2011 07:12, Peter Blaha a ?crit :
 Most of these steps are a one-time step. (You can leave R2V on all
the time,..)
 Most likely once you have done one volume with mBJ by hand, you can run a
 normal optimize.job. (maybe with -it 100)
 You may have convergence problems  ?

 In any case, please remember that mBJ is NOT an energy functional, but
only a
 POTENTIAL ! It uses the regular PBE functional to calculate E-xc.

 Am 08.02.2011 11:49, schrieb Francisco Garcia:
 Dear users,

 Can someone kindly post the optimize.job script for the Tran-Blaha BJ
 functional. I am not sure about how to include the intermediate steps
 following the regular scf run (eg. change NR2V to R2V case.in0, etc.)
 in the stanadard optimize.job script, while preserving the original
 PBE-SCF and mBJ-SCF densities. What I find confusing is the charge
 density extrapolation. Once case.in0, case.in0_grr, and case.inm_vresp
 are included in the current run, the SCF density changes and it may no
 longer be valid for the regular scf run of the next data point (volume
 change).

 Thank you.
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


- -- 
Dr. pascal Boulet, computational chemist
University of Aix-Marseille I
Laboratoire Chimie Provence, UMR 6264
Group of Theoretical Chemistry
Avenue Normandie-Niemen
13397 Marseille Cedex 20
France
**
Tel. (+33) (0)491.63.71.17
Fax. (+33) (0)491.63.71.11
**
http://www.lc-provence.fr
https://sites.google.com/a/univ-provence.fr/pb-comput-chem
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[Wien] problem with parallel version

[pascal boulet]

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[Wien] Calculation for thin films

[pascal boulet]

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[Wien] w2web: problem solved

[pascal boulet]

Dear Wien2k users,

I solved the problem. In fact, the server was not started because the
passwd was not secured enough. But since it was just a warning, I
first did not pay attention to it.


Pasca

-- 
Dr. pascal Boulet, computational chemist
Laboratoire Chimie Provence, UMR 6264
University of Aix-Marseille I
Avenue Escadrille Normandie-Niemen
13397 Marseille Cedex 20
France
**
Tel. (+33) (0)491.63.71.17
Fax. (+33) (0)491.63.71.11
**
http://www.lc-provence.fr
http://allos.up.univ-mrs.fr/boulet
%%