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
> 
> ___
> 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] 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
> 
> 
> ___
> 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] 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 
nécessaire.

___
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] 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  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  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
> ___
> 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

--
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 
nécessaire.

___
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] 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  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
> ___
> 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

--
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 
nécessaire.

___
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] 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  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"  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  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  
>> 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
>> 
>> 
>> ___
>> 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
>> 
>> 
>> -- 
>> -
>> 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
>> -
>> ___
>> 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
> 
> --
> 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 
> nécessaire.
> 
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo

Re: [Wien] Unusually long cpu time in lapw1

[Pascal Boulet]

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  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  
> 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
> 
> 
> ___
> 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
> 
> 
> -- 
> -
> 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
> -
> ___
> 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

--
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 
nécessaire.

___
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] 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  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:
> 
> 
> 
> 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.  
> ___
> 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

--
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 
nécessaire.

___
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] 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  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  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  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 
> _

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  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  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  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 
> 
>  
> 
> 
> 
> 
> 
> ___
> 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] 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 
> Sent: Sat Dec 20 15:32:38 CET 2014
> To: A Mailing list for WIEN2k users 
> 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: ( *  
> > 
> >   ...
> >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/
> >
> >
> > ___
> > 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
> >
> 
> -- 
> -----
> 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
> -
> ___
> 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



>-
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
___
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] error while compiling lapw0_mpi

[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: ( *   
  ...
  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
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/___
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] 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 
> Sent: Tue Aug 12 10:31:05 CEST 2014
> To: A Mailing list for WIEN2k users 
> 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" 
> To: "A Mailing list for WIEN2k users" 
> 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" 
> To: "A Mailing list for WIEN2k users" 
> 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/
> --
> ___
> 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
> 
> -- 
> Dileep Krishnan,
> Int. Ph. D Student,
> International Centre for Materials Science (ICMS),
> Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR),
> Jakkur, Bangalore-560064,
> INDIA.
> 
> -- 
> 
> _______
> 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



>-
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
___
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] Guidance require for structure generation

[Pascal BOULET]

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

>-----
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___
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] 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  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: 
+91445909693___
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

>-
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___
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] 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  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: 
+91445909693___
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

>-----
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___
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] 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  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  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 
  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/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 theproblem was 
there or not.

Thank you for your help.
Best regards
Pascal

___
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 
listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wienSEARCH
 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

  ___Wien mailing 
listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wienSEARCH
 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

>-
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___
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] 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  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  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

___
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

>-
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___
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] 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

<>___
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] 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 
> Sent: Thu Feb 06 11:11:01 CET 2014
> To: A Mailing list for WIEN2k users 
> 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/
> --
> ___________
> 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



>-
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
___
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] mBJ calculation stops after 2 cycles

[Pascal BOULET]

Hi,

Yes, I have just checked this out.

Pascal


> 
> From: 
> Sent: Thu Feb 06 10:48:13 CET 2014
> To: A Mailing list for WIEN2k users 
> 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 
> >> Sent: Thu Feb 06 07:19:02 CET 2014
> >> To: A Mailing list for WIEN2k users 
> >> 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
> >> 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
> >
> >
> >
> >> -
> > 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
> > ___
> > 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



>-
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
___
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] 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 
> Sent: Thu Feb 06 07:19:02 CET 2014
> To: A Mailing list for WIEN2k users 
> 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
> 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



>-
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
___
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] 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

<>___
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] 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

<>___
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] 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] 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] SRC_lapw0/compile.msg in WIEN2k_12.1

[pascal boulet]

ttp://www.ui.ac.ir
>> <http://www.ui.ac.ir/>
>>  > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>>
>> --
>>
>> P.Blaha
>>
>> --
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
>> Vienna
>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>> Email: blaha at theochem.tuwien.ac.at
>> <mailto:blaha at theochem.tuwien.ac.at>WWW:
>> http://info.tuwien.ac.at/theochem/
>>
>> --
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> <mailto:Wien at zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> 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] Reg: k-point parallel submission of script to the HPC

[pascal boulet]

Dear G.Shwetha ,

I might be wrong but the command in TiN.sh to submit the calculation
looks wrong.
My feeling is that you should substitute :
$WIENROOT/run_lapw -p -NI -ec .001 -I
for:
echo $WIENROOT run_lapw -p -NI -ec .001 -I

Best regards
Pascal

On 06/03/2012 10:27, shwetha gummula wrote:
> Dear P.Blaha and Wien2k Users,
>
>   We are using WIEN2k 11.1 on Red Hat 5.6 version in our HPC.
> We have Intel 10 version Fortran compiler in our machine. We are
> trying to submit the job using the PBS  Script file for k-point
> parallelization. When we submitting the job using qsub case.sh, it is
> giving the job ID but in the status it is not showing any job ID (when
> we give the command qstat). It is creating the machine file but it is
> not showing any error in the error file and output file (it is not
> creating any other files). I just want to know whether the job is
> running or not, or whether it is problem with my script file?
> But when I submit with the command mode on the terminal like : giving
> run_lapw -ec 0.1 it is working and creating other files.
> Please, Can any one help to solve this problem.
> Here I'm attaching the script file.
>  Thanking You
>
>
> G.Shwetha
> shwetha.gummula at gmail.com <mailto:shwetha.gummula at gmail.com>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> 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
%%

*
* Anglais
* Fran?ais

* Anglais
* Fran?ais

[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
>  <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*  <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
>  <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
> >

[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*  <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  <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
>
>
> ___
> 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)413.55.18.10
Fax. (+33) (0)413.55.18.50
**
http://www.lc-provence.fr
https://sites.google.com/a/univ-provence.fr/pb-comput-chem
%%

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

* Anglais
* Fran?ais

[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] 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

[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

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

* Anglais
* Fran?ais


-BEGIN PGP SIGNATURE-
Version: GnuPG v1.4.10 (GNU/Linux)
Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/

iEYEARECAAYFAk4ujYwACgkQNLjdBN1V75kChQCfc+d/KY5CX3RuFj44LKCZJOA9
sFAAnidVQa6Pih00ee9IJFVyHlTr8fEM
=EuJr
-END PGP SIGNATURE-

[Wien] weird behaviour between different machines

[pascal boulet]

An HTML attachment was scrubbed...
URL: 

[Wien] question about plotting in wien2k

[pascal boulet]

An HTML attachment was scrubbed...
URL: 

[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
%%
-BEGIN PGP SIGNATURE-
Version: GnuPG v1.4.10 (GNU/Linux)
Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/

iEYEARECAAYFAk1Szp4ACgkQNLjdBN1V75nHRACfToCw7TeCaGWyeYkJH9QsDurf
iesAoJ9z0MI8ktpH9D2xCRDDQELQX0I0
=kjmh
-END PGP SIGNATURE-

[Wien] problem with parallel version

[pascal boulet]

An HTML attachment was scrubbed...
URL: 

[Wien] Calculation for thin films

[pascal boulet]

An HTML attachment was scrubbed...
URL: 

[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
%%

[Wien] problem with w2web

[pascal boulet]

An HTML attachment was scrubbed...
URL: