Re: [Wien] L'approximation MBJ

[Jose Alfredo Camargo Martinez]

This work may be of interest.


 http://prb.aps.org/abstract/PRB/v86/i19/e195106


José A. Camargo Martínez
Estudiante Doctorado en Ciencias - Física
DEPARTAMENTO DE FÍSICA
CINVESTAV - MÉXICO D.F.




 De: Sameh noui 
Para: wien@zeus.theochem.tuwien.ac.at 
Enviado: Martes 2 de julio de 2013 3:55
Asunto: [Wien] L'approximation MBJ
 


SVP je cherche des documents sur l'approximation MBJ
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[Wien] OMP_NUM_THREAD

[Jose Alfredo Camargo Martinez]

Hi.
We install  Wien2k (serial mode) in a server with 64 processors  (Workstation 
AMD Opteron 6328 4X16 ). In  bashrc we defined OMP_NUM_THREAD=58.
When we run "run_lapw" (Kmax=7 and  N° of k-points=2000), only 33 processors 
running. 

Why it doesn't run in 58 processors? 

J. Camargo.
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[Wien] Electronic density for a given K point.

[Jose Alfredo Camargo Martinez]

Thank you very much Dr. Blaha.

We reproduce successfully these graphs.


Jos? A. Camargo Mart?nez
DEPARTAMENTO DE F?SICA
CINVESTAV - M?XICO D.F.




 De: Peter Blaha 
Para: A Mailing list for WIEN2k users  
Enviado: Jueves 21 de febrero de 2013 1:51
Asunto: Re: [Wien] Electronic density for a given K point.
 
You can for instance put the coordinates of the desired k-point put into 
case.klist (ix,iy,iz,i-denominator), then
x lapw1
examine case.output1 and find the eigenvalue you want to plot:
x lapw2 -all emin emax? ? ? (where emin/emax should bracket the desired 
eigenvalue.

If the k-point is already in klistm you may simply bracket the 
eigenvalue very closely, so that no other eigenvalue falls into that region.

Am 21.02.2013 05:23, schrieb Jose Alfredo Camargo Martinez:
> Hi everyone
>
> In the plots from paper? DOI: 10.1002/qua.560230435 (P. Blaha and K.
> Schwarz, Int. J. Quantum Chem. 23, 1535 (1983), it was determined in
> which case the Ti_d-C_p bonds are either bonding or anti-bonding. In
> such paper the electronic density for a K point, named Delta (which is
> in between the Gamma and X points) was calculated, as well as for two
> eigen-values with Delta symmetry.
>
> How can we calculate the corresponding electronic density for a given K
> point?
>
> We have searched for information both in the user guide and the Mailig list.
>
> thanks in advance.
> Jos? A. Camargo Mart?nez
> DEPARTAMENTO DE F?SICA
> CINVESTAV - M?XICO D.F.
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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[Wien] Electronic density for a given K point.

[Jose Alfredo Camargo Martinez]

Hi everyone


In the plots from paper? DOI:?10.1002/qua.560230435 (P. Blaha and K. Schwarz, 
Int. J. Quantum Chem. 23, 1535 (1983), it was determined in which case the 
Ti_d-C_p bonds are either bonding or anti-bonding. In such paper the 
electronic density for a K point, named Delta (which is in between the 
Gamma and X points) was calculated, as well as for two eigen-values with Delta 
symmetry.


How can we calculate the corresponding electronic density for a given K point?

We have searched for information both in the user guide and the Mailig list.

thanks in advance.

?
Jos? A. Camargo Mart?nez
DEPARTAMENTO DE F?SICA
CINVESTAV - M?XICO D.F.
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[Wien] energy in SCF NOT CONVERGED!

[Jose Alfredo Camargo Martinez]

Greetings.

I'm currently studying a 56 atoms
supercell.

In different runs I'm getting the same
problem, there is no convergency at 110 cycles. The value
ETEST oscilates between 0.03-5.0 Ry.

I have already looked up for a possible
solution to this problem in the Mailing-list and followed the
suggestions (changes in case.inm ) but after several
attempts, there is NO CONVERGENCY at 110
cycles.

This is my last case.inm 

- - - - - - 
MSEC1   0.0   YES  (BROYD/PRATT, extra
charge (+1 for additional e), norm)
0.10mixing FACTOR for
BROYD/PRATT scheme
1.00  1.00  PW and CLM-scaling
factors
  16 idum, HISTORY
- - - - - 
- - - - -
Other data:
V_{xc}=LDA
K_max=5.0
L_max=10
G_max=20
K_point=3000(for testing)
RMT_min=1.4 (O)
RMT_max=2.4(Bi)
- - - - - 

What is this problem due to? Do you
have any suggestions?

I appreciate your help.
?
Jos? A. Camargo Mart?nez
Estudiante Doctorado en Ciencias - F?sica
DEPARTAMENTO DE F?SICA
CINVESTAV - M?XICO D.F.
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[Wien] error Lapw0

[Jose Alfredo Camargo Martinez]

Hi


I get the following error in lapw0, in a process of optimization.
In the first cycle did not show this error, this occurs in the second cycle.

(I am doing this calculation in parallel mode)

STDOUT shows



ERROR status in BiORTop_coa__-8.0
>   stop error cat: No match.
XCPOT3 - Error
in cycle 2ETEST: 0   CTEST: 0

in dayfile appears the following

-

>   stop error error: command   /usr/local/Wien2k/amd/lapw0para -c lapw0.def   
> failed
46.666u 0.331s 0:50.67 92.7%0+0k 3368+504io 16pf+0w
**  lapw0 crashed!
running lapw0 in single mode
 .machine0 : processors
>   lapw0 -p(14:31:00) starting parallel lapw0 at Fri Apr 20 14:31:01 CDT 
> 2012 cycle 2  (Fri Apr 20 14:31:00 CDT 2012)  (39/98 to go)
__

and in the Lapw0.error shows
___
**? lapw0 STOPPED at Fri Apr 20 14:31:51 CDT 2012
**? check ERROR FILES!




What is the way to solve this problem?.
Thank you for your help.



?
Jos? A. Camargo Mart?nez
Estudiante Doctorado en Ciencias - F?sica
DEPARTAMENTO DE F?SICA
CINVESTAV. M?xico.
CINVESTAV - M?XICO D.F.
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[Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1

[Jose Alfredo Camargo Martinez]

Us also appeared this error (CORE electrons leak out of MT-sphere) in earlier 
versions of the code (wien2k_09), was very rare, as its solution.
The solution: In the construction of? the case.struct? using? the graphical 
environment (w2web) do NOT enter the atomic number (Z) corresponding, simply 
enter only the atomic symbol. This removed the error in? lstart!!!

?For what? used old versions, if? you already have new version wien2k_11.

Now, the error in LAPW1, could be solved by adjusting the value of * RMT Kmax, 
considering (RMT * Kmax) / (RMTmin) = approximately 3.5 ( check mailing-list)

(excuse my bad english)


Jos? A. Camargo Mart?nez
Estudiante Doctorado en Ciencias - F?sica
DEPARTAMENTO DE F?SICA
CINVESTAV - M?XICO D.F.




 De: Madhav Ghimire 
Para: A Mailing list for WIEN2k users  
Enviado: Jueves 16 de febrero de 2012 22:54
Asunto: Re: [Wien] Problems in generating case.struct using shell script and 
overlapping of spheres with error in lapw1
 

Dear Jose,
?? I have tried all those also. when you give that then you will observe error 
in nn distances. Its not possible.

2012/2/17 Jose Alfredo Camargo Martinez 

One solution would be to increase the radii of MT
>?
>Jos? A. Camargo Mart?nez
>Estudiante Doctorado en Ciencias - F?sica
>DEPARTAMENTO DE F?SICA
>CINVESTAV - M?XICO D.F.
>
>
>
>
> De: Madhav Ghimire 
>Para: wien  
>Enviado: Jueves 16 de febrero de 2012 22:24
>Asunto: [Wien] Problems in generating case.struct using shell script and 
>overlapping of spheres with error in lapw1
> 
>
>
>Dear Peter Blaha and wien users,
> I am trying to run a very simple compound Bi2Se3 with the given lattice 
>parameters and atomic positions for space group R3m (166).
>The atomic positions along (x, y, z) are as follows:
>Bi = 0, 0. 0.40046
>Se (1) = 0, 0, 0.2097
>Se (2) = 0, 0, 0
>With the above given parameters, I initiated the calculations, but when I 
>select l start =-6 or -9 or any value between -1 to -9.9 for energy to 
>separate core and valence states, it shows that core charge leaks out of the 
>spheres. Then the calculations stuck there itself. The error to this is as 
>listed below:
>Commandline: x lstart 
>Program input is: "13
-6.0 " 
>
>
>SELECT XCPOT: recommended: 13: GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: GGA 
>(Wu-Cohen 2006) SELECT ENERGY to separate core and valence states: 
>recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) 
>WARNING:  0.328380476966373   CORE electrons leak out of MT-sphere  
>WARNING:   1.30946564796119   CORE electrons leak out of MT-sphere  
>WARNING:   1.30946564796119   CORE electrons leak out of MT-sphere 
LSTART ENDS
0.537u 0.023s 0:00.59 93.2% 0+0k 8+0io 0pf+0w ?When I perform for other 
compounds complexer than Bi2Se3, I resolve the problem easily by changing its 
RMT value or lattice parameters or the energy to separate core/valence states. 
Here I do not understand why this case arises. This case occurs especially for 
wien2k 05 to 09 version. I did the same calculation using wien2k 11 version, 
here I got through this problem by selecting 1.0 as the alternative option 
given as ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to 
select core state. Then once I complete initialization part and give a run scf 
cycles, I observe error in show dayfile as:
>
>start  (Fri Feb 17 12:32:41 JST 2012) with lapw0 (40/99 to go) cycle 1 
>(Fri Feb 17 12:32:41 JST 2012)  (40/99 to go) >   lapw0 (12:32:41) 
>11.846u 0.116s 0:12.02 99.4% 0+0k 0+4712io 0pf+0w
>   lapw1  -up  (12:32:53) 150.227u 0.014s 2:30.80 99.6%0+0k 
> 0+1088io 0pf+0w >   stop errorTo clarify this, I checked the error file and 
> error is observed in lapw1 as listed below:
>Error in LAPW1
>?'SELECT' - no energy limits found for L= 2??? 
>?'SELECT' - E-bottom? -10.46100?? E-top -200.0 
>I do not understand why this case is observed in this particular compound 
>although there had been a work on the same material using wien2k code. 
>Apart from this, I have a question regarding "How to generate a case.struct 
>without using the w2web". I hope the experts in wien2k generally use shell 
>script rather than the interface so hopefully you can instruct the step by 
>step commands for generating case. struct.
>Thank you in advance
>Best regards
>-- 
>M. P. Ghimire
>
>
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>
>
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[Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1

[Jose Alfredo Camargo Martinez]

One solution would be to increase the radii of MT
?
Jos? A. Camargo Mart?nez
Estudiante Doctorado en Ciencias - F?sica
DEPARTAMENTO DE F?SICA
CINVESTAV - M?XICO D.F.




 De: Madhav Ghimire 
Para: wien  
Enviado: Jueves 16 de febrero de 2012 22:24
Asunto: [Wien] Problems in generating case.struct using shell script and 
overlapping of spheres with error in lapw1
 

Dear Peter Blaha and wien users,
 I am trying to run a very simple compound Bi2Se3 with the given lattice 
parameters and atomic positions for space group R3m (166).
The atomic positions along (x, y, z) are as follows:
Bi = 0, 0. 0.40046
Se (1) = 0, 0, 0.2097
Se (2) = 0, 0, 0
With the above given parameters, I initiated the calculations, but when I 
select l start =-6 or -9 or any value between -1 to -9.9 for energy to separate 
core and valence states, it shows that core charge leaks out of the spheres. 
Then the calculations stuck there itself. The error to this is as listed below:
Commandline: x lstart 
Program input is: "13
-6.0 " 


SELECT XCPOT: recommended: 13: GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: GGA 
(Wu-Cohen 2006) SELECT ENERGY to separate core and valence states: recommended: 
-6.0 Ry (check how much core charge leaks out of MT-sphere) WARNING:  
0.328380476966373   CORE electrons leak out of MT-sphere  WARNING:   
1.30946564796119   CORE electrons leak out of MT-sphere  WARNING:   
1.30946564796119   CORE electrons leak out of MT-sphere 
LSTART ENDS
0.537u 0.023s 0:00.59 93.2% 0+0k 8+0io 0pf+0w ?When I perform for other 
compounds complexer than Bi2Se3, I resolve the problem easily by changing its 
RMT value or lattice parameters or the energy to separate core/valence states. 
Here I do not understand why this case arises. This case occurs especially for 
wien2k 05 to 09 version. I did the same calculation using wien2k 11 version, 
here I got through this problem by selecting 1.0 as the alternative option 
given as ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to 
select core state. Then once I complete initialization part and give a run scf 
cycles, I observe error in show dayfile as:

start   (Fri Feb 17 12:32:41 JST 2012) with lapw0 (40/99 to go) cycle 1 
(Fri Feb 17 12:32:41 JST 2012)  (40/99 to go) >   lapw0 (12:32:41) 
11.846u 0.116s 0:12.02 99.4% 0+0k 0+4712io 0pf+0w
>   lapw1  -up  (12:32:53) 150.227u 0.014s 2:30.80 99.6%0+0k 
> 0+1088io 0pf+0w >   stop errorTo clarify this, I checked the error file and 
> error is observed in lapw1 as listed below:
Error in LAPW1
?'SELECT' - no energy limits found for L= 2??? 
?'SELECT' - E-bottom? -10.46100?? E-top -200.0 
I do not understand why this case is observed in this particular compound 
although there had been a work on the same material using wien2k code. 
Apart from this, I have a question regarding "How to generate a case.struct 
without using the w2web". I hope the experts in wien2k generally use shell 
script rather than the interface so hopefully you can instruct the step by step 
commands for generating case. struct.
Thank you in advance
Best regards
-- 
M. P. Ghimire


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[Wien] Error in DOS. MBJ(GGA)

[Jose Alfredo Camargo Martinez]

?Using MBJ the potential (with  optimized parameters lattice obtained from 
GGA), I want? calculate DOS for GaAs, but at to run x lapw2-qtl-c, I get the 
following error.


Commandline: x lapw2 -qtl  -c


forrtl: severe (64): input conversion error, unit 1001, file 
/home/maligno/WIEN2K_11/scratch/GaAs_MBJGGA.help031
Image  PCRoutineLineSource  
   
lapw2c 0053B38A  Unknown   Unknown  Unknown
lapw2c 00539F05  Unknown   Unknown  Unknown
lapw2c 004DE5E6  Unknown   Unknown  Unknown
lapw2c 0049B566  Unknown   Unknown  Unknown
lapw2c 0049ACD9  Unknown   Unknown  Unknown
lapw2c 004BCD79  Unknown   Unknown  Unknown
lapw2c 004798F5  outp_ 184  outp.f
lapw2c 0046AFD6  l2main_  1973  
l2main_tmp_.F
lapw2c 00473E6C  MAIN__564  lapw2_tmp_.F
lapw2c 00403C7C  Unknown   Unknown  Unknown
libc.so.6  2B74A6B00EFF  Unknown   Unknown  Unknown
lapw2c 00403B79  Unknown   Unknown  Unknown
1.9u 0.5s 0:02.65 95.8% 0+0k 22712+15192io 0pf+0w
error: command   /home/maligno/WIEN2K_11/lapw2c lapw2.def   failed

Using the optimized parameter lattice obtained from LDA, do not see this error.

Someone can help me! 

?
Jos? A. Camargo Mart?nez
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[Wien] dstart

[Jose Alfredo Camargo Martinez]

Indeed, by using their 4feoafm.struct this error appears when running dstart. 
But I think you are ignoring a warning in lstart (invalid atomic configuration) 
and a Warning (WARNING: Specified Element 'go' not RHFS), this can be seen in 
case.outputst.

I built the 2. Struct (using the information in your 4feoafm.struct) and now I 
do not appears any error.

I conclude that his case.struct is poorly constructed.

I send you herewith the case.struct who believes.

pardon my English

 

J. Camargo Mart?nez







De: "vandao at urisan.tche.br" 
Para: A Mailing list for WIEN2k users 
Enviado: mi?,15 junio, 2011 11:30
Asunto: Re: [Wien] dstart


Dears



Sorry to bother you but the error is this: Attached the structure be used:




'DSTART' - can't open unit: 15
'DSTART' -filename: 4feoafm.in2c
'DSTART' -  status: old  form: formatted


















>> When I try to run the following structure appears the error: Could
>> someone
>> help me
>
> Not really!
>
> Did you READ the error mesage ???
>
> You should understand that you are missing a file ...
>
> does it exist ?
>
> ls -als *.in*
>
> check the list. Most likely you may find various teste.in* files, but not
> teste.in2 or teste.in2c
>
> The struct file you attached is incomplete. It does not contain symmetry
> operations.
>
> Did you usew2web to generate the structure ???
>
> Did you runinit_lapw   (WITHOUT previous error messages ?)
>
>
>>
>>
>>
>> 'DSTART' - can't open unit: 15
>>   'DSTART' -filename: teste.in2c
>>   'DSTART' -  status: old  form: formatted
>>
>>
>>
>> Annex
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> --
> -
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> -
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[Wien] Problem installing MPICH2

[Jose Alfredo Camargo Martinez]

to cut and paste the line was generated this space, but the. bashrc are correct
 Jos? A. Camargo Mart?nez



De: Laurence Marks 
Para: A Mailing list for WIEN2k users 
Enviado: s?b,28 mayo, 2011 11:46
Asunto: Re: [Wien] Problem installing MPICH2

It is hard to know for certain, but I wonder why you have a space
between the first "/" and the "opt" in the lines you sent, i.e.

/ opt/intel/composerxe-2011.3.174/compiler/lib/intel64
^

For certain you have some minor issue/typo. Try "which ifort", and
write a hello_world.f then compile it (I think there are some simple
makefile examples on the web).

2011/5/28 Jose Alfredo Camargo Martinez :
> I have already tried:
>
> export FC = ifort
> export F77 = ifort
>
> and see the same error
>
> /bin/bash: ifort: orden no encontrada (command not found)
> make[3]: *** [setbotf.o] Error 127
>
> any idea?
>
> Jos? A. Camargo Mart?nez
>
>
> 
> De: Robert Laskowski 
> Para: A Mailing list for WIEN2k users 
> Enviado: s?b,28 mayo, 2011 09:33
> Asunto: Re: [Wien] Problem installing MPICH2
>
> hi,
>
> try export F77=ifort
>
> regards
>
> Robert
>
> On Saturday, May 28, 2011 01:04:42 Jose Alfredo Camargo Martinez wrote:
>> Dear community
>>
>> I try to install MPICH2-1.3.2p1 on Ubuntu 10.04. (to work in parallel)
>>
>> I already have installation of ifort (Intel ? Fortran Compiler for Linux *
>> XE Composer), its source and path are defined. bashrc, as follows:
>>
>> PATH = "/ opt/intel/composerxe-2011.3.174/bin/intel64: $ {PATH}"
>> export PATH
>> #
>> MANPATH = "/ opt/intel/composerxe-2011.3.174/man: $ {MANPATH}"
>> export MANPATH
>> #
>> LD_LIBRARY_PATH = "/ opt/intel/composerxe-2011.3.174/mkl/lib/intel64: $
>> LD_LIBRARY_PATH"
>> LD_LIBRARY_PATH = "/ opt/intel/composerxe-2011.3.174/compiler/lib/intel64:
>> $ LD_LIBRARY_PATH"
>> export LD_LIBRARY_PATH
>> #
>> INCLUDE = / opt/intel/composerxe-2011.3.174/mkl/include: $ INCLUDE
>> export INCLUDE
>> #
>> source /opt/intel/composerxe-2011.3.174/mkl/bin/mklvars.sh Intel64
>> source /opt/intel/composerxe-2011.3.174/bin/ifortvars.sh Intel64
>> #
>> IFLPATH export = / opt/intel/composerxe-2011.3.174/compiler/lib
>> MKLPATH export = / opt/intel/composerxe-2011.3.174/mkl/lib/intel64
>>
>> . / opt/intel/composerxe-2011.3.174/bin/ifortvars.sh Intel64
>>
>> Followingthe installation steps:
>>
>> 1)
>> sork at sork:~/Escritorio/mpich2-1.3.2p1$./configure--prefix=/opt/mpich2
>> .
>> .
>> config.status: executing default-3 commands
>> Configuration completed.
>> sork at sork:~/Escritorio/mpich2-1.3.2p1$
>>
>>
>> 2)
>> sork at sork:~/Escritorio/mpich2-1.3.2p1$ sudo make
>> .
>> .
>> /bin/bash: ifort: orden no encontrada
>> make[3]: *** [setbotf.o] Error 127
>> make[3]: se sale del directorio
>> ?/home/sork/Escritorio/mpich2-1.3.2p1/src/binding/f77?
>> make[2]: *** [all-redirect] Error 1
>> make[2]: se sale del directorio
>> ?/home/sork/Escritorio/mpich2-1.3.2p1/src/binding?
>> make[1]: *** [all-redirect] Error 2
>> make[1]: se sale del directorio ?/home/sork/Escritorio/mpich2-1.3.2p1/src?
>> make: *** [all-redirect] Error 2
>> sork at sork:~/Escritorio/mpich2-1.3.2p1$
>> ___
>>
>> I have read many forums where they say I define the source and paht of
>> ifort. (already done)
>>
>> I've used (written in. bashrc)
>>
>> .  /opt/intel/composerxe-2011.3.174/bin/ifortvars.sh Intel64
>>  export FC=ifort
>>
>> but the same error appears
>>
>> What am I doing wrong?
>> Can you help?
>>
>>
>> Best regards,
>>
>> Jos? A. Camargo Mart?nez
>
> --
> Dr Robert Laskowski
> Vienna University of Technology,  Institute of Materials Chemistry,
> Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
> tel. +43 1 58801 15675  Fax  +43 1 58801 15698
>
> ___
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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>
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Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
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[Wien] Problem installing MPICH2

[Jose Alfredo Camargo Martinez]

Ihave alreadytried:

export FC = ifort
export F77 = ifort 
 
and see the same error 

 /bin/bash: ifort: orden no encontrada (command not found)
make[3]: *** [setbotf.o] Error 127

any idea?

Jos? A. Camargo Mart?nez






De: Robert Laskowski 
Para: A Mailing list for WIEN2k users 
Enviado: s?b,28 mayo, 2011 09:33
Asunto: Re: [Wien] Problem installing MPICH2

hi,

try export F77=ifort

regards

Robert

On Saturday, May 28, 2011 01:04:42 Jose Alfredo Camargo Martinez wrote:
> Dear community
> 
> I try to install MPICH2-1.3.2p1 on Ubuntu 10.04. (to work in parallel)
> 
> I already have installation of ifort (Intel ? Fortran Compiler for Linux *
> XE Composer), its source and path are defined. bashrc, as follows:
> 
> PATH = "/ opt/intel/composerxe-2011.3.174/bin/intel64: $ {PATH}"
> export PATH
> #
> MANPATH = "/ opt/intel/composerxe-2011.3.174/man: $ {MANPATH}"
> export MANPATH
> #
> LD_LIBRARY_PATH = "/ opt/intel/composerxe-2011.3.174/mkl/lib/intel64: $
> LD_LIBRARY_PATH"
> LD_LIBRARY_PATH = "/ opt/intel/composerxe-2011.3.174/compiler/lib/intel64:
> $ LD_LIBRARY_PATH"
> export LD_LIBRARY_PATH
> #
> INCLUDE = / opt/intel/composerxe-2011.3.174/mkl/include: $ INCLUDE
> export INCLUDE
> #
> source /opt/intel/composerxe-2011.3.174/mkl/bin/mklvars.sh Intel64
> source /opt/intel/composerxe-2011.3.174/bin/ifortvars.sh Intel64
> #
> IFLPATH export = / opt/intel/composerxe-2011.3.174/compiler/lib
> MKLPATH export = / opt/intel/composerxe-2011.3.174/mkl/lib/intel64
> 
> . / opt/intel/composerxe-2011.3.174/bin/ifortvars.sh Intel64
> 
> Followingthe installation steps:
> 
> 1)
> sork at sork:~/Escritorio/mpich2-1.3.2p1$./configure--prefix=/opt/mpich2
> .
> .
> config.status: executing default-3 commands
> Configuration completed.
> sork at sork:~/Escritorio/mpich2-1.3.2p1$
> 
> 
> 2)
> sork at sork:~/Escritorio/mpich2-1.3.2p1$ sudo make
> .
> .
> /bin/bash: ifort: orden no encontrada
> make[3]: *** [setbotf.o] Error 127
> make[3]: se sale del directorio
> ?/home/sork/Escritorio/mpich2-1.3.2p1/src/binding/f77?
> make[2]: *** [all-redirect] Error 1
> make[2]: se sale del directorio
> ?/home/sork/Escritorio/mpich2-1.3.2p1/src/binding?
> make[1]: *** [all-redirect] Error 2
> make[1]: se sale del directorio ?/home/sork/Escritorio/mpich2-1.3.2p1/src?
> make: *** [all-redirect] Error 2
> sork at sork:~/Escritorio/mpich2-1.3.2p1$
> ___
> 
> I have read many forums where they say I define the source and paht of
> ifort. (already done)
> 
> I've used (written in. bashrc)
> 
> .  /opt/intel/composerxe-2011.3.174/bin/ifortvars.sh Intel64
>   export FC=ifort
> 
> but the same error appears
> 
> What am I doing wrong?
> Can you help?
> 
> 
> Best regards,
> 
> Jos? A. Camargo Mart?nez

-- 
Dr Robert Laskowski
Vienna University of Technology,  Institute of Materials Chemistry, 
Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
tel. +43 1 58801 15675   Fax  +43 1 58801 15698

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[Wien] Problem installing MPICH2

[Jose Alfredo Camargo Martinez]

Dear community

I try to install MPICH2-1.3.2p1 on Ubuntu 10.04. (to work in parallel)

I already have installation of ifort (Intel ? Fortran Compiler for Linux * XE 
Composer), its source and path are defined. bashrc, as follows:

PATH = "/ opt/intel/composerxe-2011.3.174/bin/intel64: $ {PATH}"
export PATH
#
MANPATH = "/ opt/intel/composerxe-2011.3.174/man: $ {MANPATH}"
export MANPATH
#
LD_LIBRARY_PATH = "/ opt/intel/composerxe-2011.3.174/mkl/lib/intel64: $ 
LD_LIBRARY_PATH"
LD_LIBRARY_PATH = "/ opt/intel/composerxe-2011.3.174/compiler/lib/intel64: $ 
LD_LIBRARY_PATH"
export LD_LIBRARY_PATH
#
INCLUDE = / opt/intel/composerxe-2011.3.174/mkl/include: $ INCLUDE
export INCLUDE
#
source /opt/intel/composerxe-2011.3.174/mkl/bin/mklvars.sh Intel64
source /opt/intel/composerxe-2011.3.174/bin/ifortvars.sh Intel64
#
IFLPATH export = / opt/intel/composerxe-2011.3.174/compiler/lib
MKLPATH export = / opt/intel/composerxe-2011.3.174/mkl/lib/intel64

. / opt/intel/composerxe-2011.3.174/bin/ifortvars.sh Intel64

Followingthe installation steps:

1)
sork at sork:~/Escritorio/mpich2-1.3.2p1$./configure--prefix=/opt/mpich2
.
.
config.status: executing default-3 commands
Configuration completed.
sork at sork:~/Escritorio/mpich2-1.3.2p1$


2)
sork at sork:~/Escritorio/mpich2-1.3.2p1$ sudo make
.
.
/bin/bash: ifort: orden no encontrada
make[3]: *** [setbotf.o] Error 127
make[3]: se sale del directorio 
?/home/sork/Escritorio/mpich2-1.3.2p1/src/binding/f77?
make[2]: *** [all-redirect] Error 1
make[2]: se sale del directorio 
?/home/sork/Escritorio/mpich2-1.3.2p1/src/binding?
make[1]: *** [all-redirect] Error 2
make[1]: se sale del directorio ?/home/sork/Escritorio/mpich2-1.3.2p1/src?
make: *** [all-redirect] Error 2
sork at sork:~/Escritorio/mpich2-1.3.2p1$ 
___

I have read many forums where they say I define the source and paht of ifort. 
(already done)

I've used (written in. bashrc)

.  /opt/intel/composerxe-2011.3.174/bin/ifortvars.sh Intel64
  export FC=ifort

but the same error appears

What am I doing wrong?
Can you help?


Best regards,

Jos? A. Camargo Mart?nez
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[Wien] Optimization of volumen + TB-MBJ potential.

[Jose Alfredo Camargo Martinez]

I have a difficulty to perform the optimization of volumen in the silicon (also 
on Ge) using the TB-MBJ potential.

I run Optimize.job, but in one of the cycles get stuck in lapw0!

Can you help with this, any ideas?

PDTA: There appears no error, just stagnate in one cycle

 Jos? A. Camargo Mart?nez
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[Wien] Problem with "Volumen Optimization "

[Jose Alfredo Camargo Martinez]

Hi

To calculate "Volume Optimization", I follow the procedure set out in page 28 
of 
the user guide, but I get no graphics.

I use Wien2k_11.

What is correct procedure?

Thanks

 Jos? A. Camargo
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[Wien] Data Bandstruture

[Jose Alfredo Camargo Martinez]

 Hi

What is the file in which data are recorded of the band structure calculated?

I want to graph this data to my taste.

thanks for your help.

 Jos? A. Camargo Mart?nez
Estudiante Doctorado en Ciencias - F?sica
DEPARTAMENTO DE F?SICA
CINVESTAV - M?XICO D.F.
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[Wien] Error running SCF

[Jose Alfredo Camargo Martinez]

I compile Wien2k_10 (with Intel Fortran 2011 Composer XE for Linux). But when 
running the SCF, appears error:

sork at sork:~/WIEN2k/wien2k_10/TiC$ run_lapw
hup: Command not found.
Invalid null command.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLineSource
lapw0  00417849  energy_   175  energy.F
lapw0  004527E5  MAIN__   1802  lapw0.F
lapw0  004039EC  Unknown   Unknown  Unknown
libc.so.6  2BA4BB980C4D  Unknown   Unknown  Unknown
lapw0  004038E9  Unknown   Unknown  Unknown


I'm using the option "ulimit-s unlimited" (defined in bashrc)

Anyone can tell me how to correct this error

Thank you for your attention
 Jos? A. Camargo Mart?nez
Estudiante Doctorado en Ciencias - F?sica
DEPARTAMENTO DE F?SICA
CINVESTAV - M?XICO D.F.
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[Wien] GaAs: error SCF!!

[Jose Alfredo Camargo Martinez]

Dear Prof. Blaha and Wien2K users,

We ran  GaAs.struct in Wien2k version 09, runs smoothly. We obtained an EF = 
0,4.

Now, in Wien2k10for GaAs.struct  were obtained GaAs.in2c, GaAs.in1c and rename  
them as GaAs.in1 and GaAs.in2, ran the SCF, which converge and you get  an EF = 
0.10804!, But does not allow make Tasks!!

Also, on the advice of Dr. Lyudmila Dobysheva, I change bsd-csh to tcsh in 
Lapw1, but neither worked.

What should be the procedure to follow to correct the error?

J. Camargo
Department of Physics
CINVESTAV-Mexico



De: Peter Blaha 
Para: A Mailing list for WIEN2k users 
Enviado: mi?,10 noviembre, 2010 05:08
Asunto: Re: [Wien] GaAs: error SCF!!

GaAs does not have inversion symmetry, thus it should use case.in1c and not 
case.in1.

Check your struct file (for inversion), and lapw1.def. In the latter case.in1c 
should
be listed. Eventually you have the same problem in x_lapw as was listed before 
on the
mailing list, when "automatic determination of complex cases" did not work out 
properly.

Am 09.11.2010 18:26, schrieb Jose Alfredo Camargo Martinez:
> Dear Wien2k users,
> I build GaAs.struct, SCF run and get the following error:
>
> hup: Command not found.
> Invalid null command.
> LAPW0 END
> Invalid null command.
> forrtl: severe (24): end-of-file during read, unit 5, file 
>/home/sork/WIEN2k/GaASI/GaASI.in1
> Image PC Routine Line Source
> lapw1 0859F5FD Unknown Unknown Unknown
> lapw1 0859EB75 Unknown Unknown Unknown
> lapw1 0855C5D8 Unknown Unknown Unknown
> lapw1 0852635A Unknown Unknown Unknown
> lapw1 08525C7B Unknown Unknown Unknown
> lapw1 085436FA Unknown Unknown Unknown
> lapw1 08064B51 inilpw_ 361 inilpw.f
> lapw1 08066E8F MAIN__ 42 lapw1_tmp_.F
> lapw1 080482A1 Unknown Unknown Unknown
> lapw1 085AA840 Unknown Unknown Unknown
> lapw1 08048161 Unknown Unknown Unknown
>
>  > stop error
>
> Check GaAs.struct, I'm almost sure it is correct. I can not find the error.
>
> What am I doing wrong?
>
> Thank you for your attention and cooperation.
>
> J. Camargo
> Department of Physics
> Escuchar
> Leer fon?ticamente
> CINVESTAV-Mexico
>
>
>
>
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-- 

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--
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Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
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[Wien] GaAs: error SCF!!

[Jose Alfredo Camargo Martinez]

Attached to the mail sending GaAs.struct, GaAs.in1 and GaAs.in1c

Regards





De: Lyudmila V. Dobysheva 
Para: A Mailing list for WIEN2k users 
Enviado: mi?,10 noviembre, 2010 04:37
Asunto: Re: [Wien] GaAs: error SCF!!

09 Nov 2010 20:26:10 Jose Alfredo Camargo Martinez wrote:

> forrtl: severe (24): end-of-file during read, unit 5, file
> /home/sork/WIEN2k/GaASI/GaASI.in1
> Check GaAs.struct, I'm almost sure it is correct. 

Dear Jose,

It's better to send us your struct and in1 files.

Best wishes
Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax)
E-mail: lyu at otf.fti.udmurtia.su
lyuka17 at mail.ru
lyu at otf.pti.udm.ru
http://fti.udm.ru/content/view/25/103/lang,english/
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[Wien] GaAs: error SCF!!

[Jose Alfredo Camargo Martinez]

Dear Wien2k users,
I build GaAs.struct,  SCF run and get the following error:

 hup: Command not found.
Invalid null command.
 LAPW0 END
Invalid null command.
forrtl: severe (24): end-of-file during read, unit 5, file 
/home/sork/WIEN2k/GaASI/GaASI.in1
Image  PCRoutineLineSource 
lapw1  0859F5FD  Unknown   Unknown  Unknown
lapw1  0859EB75  Unknown   Unknown  Unknown
lapw1  0855C5D8  Unknown   Unknown  Unknown
lapw1  0852635A  Unknown   Unknown  Unknown
lapw1  08525C7B  Unknown   Unknown  Unknown
lapw1  085436FA  Unknown   Unknown  Unknown
lapw1  08064B51  inilpw_   361  inilpw.f
lapw1  08066E8F  MAIN__ 42  lapw1_tmp_.F
lapw1  080482A1  Unknown   Unknown  Unknown
lapw1  085AA840  Unknown   Unknown  Unknown
lapw1  08048161  Unknown   Unknown  Unknown

>   stop error

Check GaAs.struct, I'm almost sure it is correct.  I can not find the error.

What am I doing wrong?

Thank you for your attention and cooperation.

J. Camargo
Department of Physics
Escuchar
Leer fon?ticamenteCINVESTAV-Mexico


  
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