Re: [Wien] Broadening error in TELNES3

2017-01-09 Thread Gavin Abo 

Caused by a bug in SRC_broadening/broadening.f?

The read statement on line 163 has status (a CHARACTER *11), but 
previous WIEN2k 14.2 had modus (a CHARACTER *4).


On line 164, there is:

  if (modus(1:1).eq.'#'.or.modus(2:2).eq.'#'.or.modus.eq.'   ') 
then


The WIEN2k update page [ 
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ] says:


SRC_broadening: broadening.f (better recognition of comment lines

My guess is that the number of characters the input file could handle 
was increased from 4 to 11 characters, but the check for the header 
counter wasn't changed to:


  if (status(1:1).eq.'#'.or.status(2:2).eq.'#'.or.status.eq.'   
') then


Thus, the '0  lines' for the number of header lines in your output, 
which is likely not the case when you check STO-test.elnes.


On 1/5/2017 1:23 AM, Atsushi Yamaguchi wrote:


Dear WIEN2k users,

An error occurs in x broadening of TELNES3 in WIEN2k_16.1.

The details of the error are as follows.

0  lines1014  lines

forrtl: severe (59): list-directed I/O syntax error, unit 47, file 
/net/h86/WIEN2k/STO-test/STO-test.elnes


Image PCRoutineLine Source

broadening 0042A94A  Unknown   Unknown  Unknown

broadening 00428547  Unknown   Unknown  Unknown

broadening 00404B9B  MAIN__201 broadening.f

broadening 00403156  Unknown   Unknown  Unknown

libc.so.6 00321B41ED1D  Unknown   Unknown  Unknown

broadening 00403059  Unknown   Unknown  Unknown

0.000u 0.012s 0:00.01 100.0%0+0k 0+16io 0pf+0w

error: command   /net/h86/home/wien16/WIEN/broadening broadening.def   
failed


The case.inb file is as follows.

O-K edge of STO

ELNES

1 1 0

0.0 1.0 0.0

0.1558639190 0.1558639190

1 0.00

0.1

dummy

0.00

0.000

0.0

Note that x telnes3 is executed successfully, and the ELNES spectrum 
of unbroaded appears in the plot.


What causes an error?

Thank you.

A. Yamaguchi

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Re: [Wien] The results of the 2Doptimize package

2017-01-09 Thread Laurence Marks 
I think this email thread is going on a bit too long -- and Peter has
already answered everything needed. You have to think for yourself.

You are fitting some set of energies by a polynomial in 2D. If you make the
order of the polynomial too large, you will end up with garbage. Read, for
instance,
https://en.m.wikipedia.org/wiki/Curve_fitting
https://en.m.wikipedia.org/wiki/Overfitting

---
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"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A


On Jan 10, 2017 00:28, "Peter Blaha"  wrote:

> NO !!!
> You should NOT comment this line. The extrapolation lines are ok for
> both non-spinpolarized and spinpolarized calculations.
>
> Am 09.01.2017 um 22:05 schrieb Nacir GUECHI:
> > u shoud add "#" to clmextrapol_lapw in SP case, that's all Dear A.
> Reggad.
> > with best wishes.
> > /**
> > *Nacir GUECHI*
> > /
> > /Dr. Physique de la matière solide./
> > /Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa
> >  3A__www.univ-2Dmedea.dz_fr_&d=CwIF-g&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNX
> t_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=
> uQ8AHPknDyJSh0yHny-J_VJLAg9vsxGaIIrCMiPlN-g&s=IgZwZ6lJLO-
> qrSb43MZup5M6o3CCOs-zcQq76cA1q44&e= >,  Algeria (www.*univ-media*.dz)./
> > /Laboratoire d'études des surfaces et interfaces des matériaux solides
> > (L.E.S.I.M.S), université Sétif1 (Algeria)/
> > /https://urldefense.proofpoint.com/v2/url?u=http-
> 3A__laboratoires.univ-2Dsetif.dz_L.E.S.I.M.S__&d=CwIF-g&c=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=uQ8AHPknDyJSh0yHny-J_
> VJLAg9vsxGaIIrCMiPlN-g&s=Az7l4AERDTaOeODs3UP6tdTwzdpeUWGp9AoNuV7U8NY&e=
> >
> >
> > Le Lundi 9 janvier 2017 21h50, Abderrahmane Reggad 
> > a écrit :
> >
> >
> >
> >
> > Thanks De Ghechi for your answer
> >
> > But I didn't the statement to uncomment this line only for SP case
> > according the guide of 2Doptimize.job from this link
> >
> > https://urldefense.proofpoint.com/v2/url?u=http-3A__susi.
> theochem.tuwien.ac.at_reg-5Fuser_textbooks_2Doptimize.pdf&d=CwIF-g&c=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=uQ8AHPknDyJSh0yHny-J_
> VJLAg9vsxGaIIrCMiPlN-g&s=mhinzeKLsXrHp5Y-NKtU0Msni0rQIFuevRINikewfE4&e=
> >
> > 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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> >
> >
> >
> >
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> >
>
> --
> --
> 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.atWIEN2k:
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Re: [Wien] The results of the 2Doptimize package

2017-01-09 Thread Peter Blaha 

NO !!!
You should NOT comment this line. The extrapolation lines are ok for 
both non-spinpolarized and spinpolarized calculations.


Am 09.01.2017 um 22:05 schrieb Nacir GUECHI:

u shoud add "#" to clmextrapol_lapw in SP case, that's all Dear A. Reggad.
with best wishes.
/**
*Nacir GUECHI*
/
/Dr. Physique de la matière solide./
/Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa
,  Algeria (www.*univ-media*.dz)./
/Laboratoire d'études des surfaces et interfaces des matériaux solides
(L.E.S.I.M.S), université Sétif1 (Algeria)/
/http://laboratoires.univ-setif.dz/L.E.S.I.M.S//


Le Lundi 9 janvier 2017 21h50, Abderrahmane Reggad 
a écrit :




Thanks De Ghechi for your answer

But I didn't the statement to uncomment this line only for SP case
according the guide of 2Doptimize.job from this link

http://susi.theochem.tuwien.ac.at/reg_user/textbooks/2Doptimize.pdf

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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--
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] installing two versions of wi2n2k together

2017-01-09 Thread Gavin Abo 
From your questions, it sounds like you are just getting started.  So 
it will likely be better for you to only install one version of WIEN2k 
on your computer.


I think even Linux/WIEN2k guru avoid having multiple WIEN2k versions on 
a computer.  That is because you have to be careful not to mix 
incompatible files between the different WIEN2k versions [1] and you 
have to frequently edit and keep track of WIENROOT in .bashrc or use 
full paths and keep track of the ones being used for each program.  I 
have seen a more elegant way of doing that on some clusters with module 
[2], but that is most likely something usually setup by an Information 
Technology (IT) professional.


In one aspect, WIEN2k 11 was better than WIEN2k 12, because 12 had a 
serious bug were the fftpack was broken [3].  However, WIEN2k 11 
contained some other significant bugs (like the blocksize bug [4]) that 
were fixed in WIEN2k 12.  The bugs of those versions have been fixed and 
further improvements have been made as shown on the WIEN2k updates 
webpage [5], so it is very beneficial to install and use the latest 
WIEN2k version (currently, 16.1 [6]). Maintaining the old versions 
yourself can be problematic as I mentioned before [7].


[1] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12553.html

[2] https://wiki.metacentrum.cz/wiki/WIEN2k_application
[3] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09282.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10488.html

[5] http://susi.theochem.tuwien.ac.at/reg_user/updates/
[6] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15266.html
[7] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11071.html


On 1/8/2017 7:19 AM, Sahra Sahraii wrote:

Dear Wien2k users
I have alraedy installed the wien2k 11 on my computer, As I want to 
have two versions of wien2k together I am trying to install wien2k12 too.

I have installed wien12 but I can't do any calculation with it.

I don't know what is the problem?
Could you please help me to solve my problem?
 Best
sahraii
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Re: [Wien] installing mpich and fftw before installing wien2k

2017-01-09 Thread Gavin Abo 


I just want to know why  fftw and mpich should be installed before 
installing wien2k12.

Are they necessary for doing the calculation parallel?


For mpi-parallel calculations, you must have them.

For serial and k-point parallel calculations, they are not needed. The 
non-mpi calculations use WIEN2k's fftpack, but you can optionally use 
fftw, which might give some calculation speedup as described in section 
11.1.1 on page 218 of the WIEN2k 16.1 usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].


The fftw is needed before the WIEN2k install so that its header and 
library files can be compiled and linked together with the WIEN2k code.


The mpich is needed before the WIEN2k install so that the environment, 
such as bin path, can configured during the WIEN2k installation.


should I install Mpich and Fftw according to this fact that I want to 
do the calculation in a single core?


No, a serial calculation is for a single core and it can be a waste of 
time to install them for two cores [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03793.html 
].
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Re: [Wien] The results of the 2Doptimize package

2017-01-09 Thread Abderrahmane Reggad 
Thank you very much Dr Guechi for your help

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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Re: [Wien] The results of the 2Doptimize package

2017-01-09 Thread Nacir GUECHI 
u shoud add "#" to clmextrapol_lapw in SP case, that's all Dear A. Reggad.with 
best wishes.
**
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

Le Lundi 9 janvier 2017 21h50, Abderrahmane Reggad  a 
écrit :
 

 

Thanks De Ghechi for your answer

But I didn't the statement to uncomment this line only for SP case according 
the guide of 2Doptimize.job from this link 

http://susi.theochem.tuwien.ac.at/reg_user/textbooks/2Doptimize.pdf

Best regards

-- 
Mr: A.Reggad   
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA 
Tel: +213(0)561861963Algerie



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Re: [Wien] The results of the 2Doptimize package

2017-01-09 Thread Abderrahmane Reggad 
Thanks De Ghechi for your answer

But I didn't the statement to uncomment this line only for SP case
according the guide of 2Doptimize.job from this link

http://susi.theochem.tuwien.ac.at/reg_user/textbooks/2Doptimize.pdf

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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Re: [Wien] The results of the 2Doptimize package

2017-01-09 Thread Nacir GUECHI 
Hi.it's a recommended option: "use charge extrapolation" but isn't necessary. 
so, try with both and compare results.
 **
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

Le Lundi 9 janvier 2017 20h36, Abderrahmane Reggad  a 
écrit :
 

 Dear again

For the Optimize.job script as for the 2Doptimize.job script it's necessary to 
uncomment the following line for spin-polarized case :

# recommended option: use charge extrapolation
 clmextrapol_lapw  -->  # clmextrapol_lapw
 if (-e NiS-afmI-opt2D_E09.clmup  && \
  ! -z NiS-afmI-opt2D_E09.clmup  ) then
 clmextrapol_lapw -up
 clmextrapol_lapw -dn
 endif

best regards
-- 
Mr: A.Reggad   
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA 
Tel: +213(0)561861963Algerie



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Re: [Wien] The results of the 2Doptimize package

2017-01-09 Thread Abderrahmane Reggad 
Dear again

For the Optimize.job script as for the 2Doptimize.job script it's necessary
to uncomment the following line for spin-polarized case :

# recommended option: use charge extrapolation
 *clmextrapol_lapw  -->  # **clmextrapol_lapw*
 if (-e NiS-afmI-opt2D_E09.clmup  && \
  ! -z NiS-afmI-opt2D_E09.clmup  ) then
 clmextrapol_lapw -up
 clmextrapol_lapw -dn
 endif

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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