[Wien] band structure

2011-10-25 Thread van...@urisan.tche.br 

Dear users, I'm having trouble calculating the band structure, is emerging
the following error:



 number of k-points read in case.vector=  51
forrtl: severe (59): list-directed I/O syntax error, unit 5, file
/home/vandao/WIEN2k/Artur/Teste_Fe/Teste_Fe.insp
Image  PCRoutineLineSource
spaghetti  080C855D  Unknown   Unknown  Unknown
spaghetti  080C7AD5  Unknown   Unknown  Unknown
spaghetti  080A2928  Unknown   Unknown  Unknown
spaghetti  08094F3A  Unknown   Unknown  Unknown
spaghetti  0809485B  Unknown   Unknown  Unknown
spaghetti  08075679  Unknown   Unknown  Unknown
spaghetti  08053FC2  inview_32  inview.f
spaghetti  08057FDD  MAIN__363  spag.f
spaghetti  080482A1  Unknown   Unknown  Unknown
spaghetti  080D3800  Unknown   Unknown  Unknown
spaghetti  08048161  Unknown   Unknown  Unknown
0.0u 0.0s 0:00.01 100.0% 0+0k 0+32io 0pf+0w
error: command   /WIENROOT/spaghetti upspaghetti.def   failed






 Step your help

[Wien] Electron density

2011-10-26 Thread van...@urisan.tche.br 
Dear users, I am trying to plot the density of electricity. There appears
no error, the problem is that when I try to plot this figure appears  That
in my opinion not correct. Could anyone help me?




Dr Antonio

[Wien] electron density

2011-10-26 Thread van...@urisan.tche.br 

Dear users, I am trying to plot the electron density . There appears
no error, the problem is that when I try to plot this figure appears: That
in my opinion not correct. Could anyone help me?






I'm not sending more information because I can not exceed the limit of 40
KB for the list of users.

.
I'm calculating Fe (BCC), using spin polarization, with the following
parameters:
Teste_Fe.scf1up
  ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Fe1
:e__0001: OVERALL ENERGY PARAMETER IS0.4637
  OVERALL BASIS SET ON ATOM IS LAPW
:E1_0001: E( 1)=0.4637
 APW+lo
:E1_0001: E( 1)=   -3.3430   E(BOTTOM)=   -1.441   E(TOP)=   -3.245
 LOCAL ORBITAL
:E2_0001: E( 2)=0.4787   E(BOTTOM)=   -1.114   E(TOP)=0.844
 APW+lo
:E0_0001: E( 0)=0.4637
 APW+lo

   K=   0.05000   0.05000   0.050001
:RKM  : MATRIX SIZE   57LOs:  12  RKM= 6.92  WEIGHT= 8.00  PGR:
   EIGENVALUES ARE:
:EIG1:  -3.3047412   -3.3044959   -3.30449590.0453912   
0.3430601
:EIG6:   0.34306010.63762690.63880900.6388090   
2.0821810
:EIG00011:   2.08218102.1033242
   

:KPT   :  NUMBER OF K-POINTS:35
Teste_Fe.scf2up
:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5
 Bandranges (emin - emax) and occupancy:
:BAN1:   1   -3.348668   -3.304741  0.
:BAN2:   2   -3.342739   -3.300908  0.
:BAN3:   3   -3.337626   -3.297221  0.
:BAN4:   40.0453910.370990  1.
:BAN5:   50.3420900.475720  1.
:BAN6:   60.3420900.556034  1.
:BAN7:   70.4914830.746802  0.97581017
:BAN8:   80.5418720.746802  0.80554304
:BAN9:   90.5948131.484072  0.31928968
:BAN00010:  101.0680352.082181  0.
:BAN00011:  111.5872432.351471  0.
:BAN00012:  121.6228262.451603  0.
:BAN00013:  132.0637882.474395  0.
:BAN00014:  142.0637882.487245  0.
Energy to separate low and high energystates:   -0.00461


:NOE  : NUMBER OF ELECTRONS  =  14.000

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.66418




:POS001: ATOM1 POSITION = 0.0 0.0 0.0  MULTIPLICITY = 1 
ZZ= 26.000  Fe1

   LMMAX  5
   LM=   0 0  4 0  4 4  6 0  6 4

:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 = 4.414750
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,  D-EG,D-T2G
:QTL001: 0.1752 0.1338 4.0882 0.0126 0. 0. 0. 1.4849 2.6034
0. 0. 0.
Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL001:  0. 10.0. 10.0. 10.0.
10.
Q-s-hi  E-s-hiQ-p-hi  E-p-hiQ-d-hi  E-d-hiQ-f-hi  E-f-hi
:EPH001:  0.1752  0.32490.1338  0.42964.0882  0.49020.0126 
0.5013

:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =   5.100643

:SUM  : SUM OF EIGENVALUES =   2.389050220



   QTL-B VALUE .EQ.3.19186   in Band of energy0.96171   ATOM=1
  L=  2
Most likely no ghostbands, but adjust Energy-parameters for this ATOM
and L


:WARN : QTL-B value eq.   3.19 in Band of energy   0.96171  ATOM=1  L=  2
:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)
Teste_Fe.inst
Fe
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.5  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,0.5  N

 END of input (instgen_lapw)
Teste_Fe.in5
-1 -1 0 4 # x, y, z, divisorof origin
-1  3 0 4 # x, y, z, divisorof x-end
 3 -1 0 4 # x, y, z, divisorof y-end
3 2 3   # number of shells
100 100# number of points in x and y dir, (ratio close to lenght
ratio
RHO #   RHO|DIFF|OVER; ADD|SUB or blank
ANG VAL NODEBUG #   ANG|ATU; VAL|TOT; DEBUG|NODEBUG
ORTHO   # optional: ORHO|NONORTHO plotting directions

[Wien] Problem with electron density

2011-10-27 Thread van...@urisan.tche.br 
Dear users

I've been having trouble with the plot electron density. All other
functions work perfectly, except the electron density.
I'm sending a file that shows the problem.

regards
Antonio Vanderlei

[Wien] case.ints

2009-09-09 Thread van...@urisan.tche.br 


 I am working with antiferromagnetic calculus and I would like to know 
how to modify  case inst. Does anybody have an example?  I  thank you
beforehand.

[Wien] Password

2009-09-24 Thread van...@urisan.tche.br 
I have the version of the package Wien2k and lost the password for
download, please provide us with instructions on how to get a new
password.

[Wien] multilayers

2010-02-08 Thread van...@urisan.tche.br 

I?m studying multilayers and I need information about crystalline
structure to make my calculations.



There is someone who could help me?

[Wien] Polymers and multilayer

2010-02-11 Thread van...@urisan.tche.br 



I would like some help about calculations of Polymers and multilayer using
wien2k.






thank you

[Wien] Bulk module

2010-02-23 Thread van...@urisan.tche.br 


I would like to know what equation is been used to calculate the bulk
module (B0).



Help, Please!

[Wien] Ti HCP

2011-01-03 Thread van...@urisan.tche.br 


Dear Wien2k users,



I'm having trouble calculating the hexagonal Ti, can anyone help me?


 Thanks

[Wien] error lapw0

2011-01-05 Thread van...@urisan.tche.br 

Dear Wien2k users,



I'm having trouble calculating multilayer is happening beneath the error.
help.


Calculating fe4n in /home/vandao/meus/fe4n
on Fisica-Host-Wien2k with PID 25611

start   (Wed Jan  5 12:29:50 BRST 2011) with lapw0 (40/99 to go)

cycle 1 (Wed Jan  5 12:29:50 BRST 2011) (40/99 to go)

>   lapw0   (12:29:50) Segmentation fault
25.073u 0.624s 0:25.70 99.9%0+0k 0+0io 0pf+0w
error: command   /WIENROOT/lapw0 lapw0.def   failed

>   stop error

[Wien] error lapw2

2011-01-07 Thread van...@urisan.tche.br 
Dear users

After solving the problem in the following problem arose LAPW0 in LAPW2.

Calculating test in /home/vandao/meus/test
on Fisica-Host-Wien2k with PID 27321

start (Thu Jan  6 14:33:48 BRST 2011) with lapw0 (40/99 to go)

cycle 1 (Thu Jan  6 14:33:48 BRST 2011) (40/99 to go)

>   lapw0 (14:33:48) 84.997u 1.512s 1:26.52 99.9%0+0k
0+0io 1pf+0w
>   lapw1  -c -up   (14:35:14) 26826.740u 632.907s 7:37:40.89
99.9%0+0k
0+0io 0pf+0w
>   lapw1  -c -dn   (22:12:55) 26500.196u 657.965s 7:32:38.20
99.9%0+0k
0+0io 0pf+0w
>   lapw2 -c -up   (05:45:33) Segmentation fault
0.972u 0.128s 0:01.15 94.7%0+0k 0+0io 21pf+0w
error: command   /WIENROOT/lapw2c uplapw2.def   failed

>   stop error


kind regards,
Phd Antonio

[Wien] isomer shift

2011-05-23 Thread van...@urisan.tche.br 



Dear users


I am having trouble finding the Isomer Shift of Fe atom
 Could someone help me.




 Dr. Antonio V. of Santo

[Wien] isomer shift

2011-05-23 Thread van...@urisan.tche.br 
I'm in doubt, where I find the isomer shift WIEN2K? What is the exit?




> DDear Antonio
> The isomer shift can be determined by:
> IS=alpha(rho(Fe) - rho(Fe_reference).
> rho(): stands for the density at the nucleus
> Additionally you need a good alpha coefficient, which converts from
> e/(a.u)^3 to mm/s.
> For complete details see:
> Ch. Spiel, P. Blaha, K.Schwarz: Density functional calculations on the
> charge-ordered and valence-mixed modification of YBaFe2O5,Phys. Rev. B 79
> 115123
> Regards
> Ricardo
>
>>
>>
>>
>> Dear users
>>
>>
>> I am having trouble finding the Isomer Shift of Fe atom
>>  Could someone help me.
>>
>>
>>
>>
>>  Dr. Antonio V. of Santo
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>
> --
> -
>   Dr. Ricardo Faccio
>   Prof. Adjunto de F?sica
>   Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
>   Facultad de Qu?mica, Universidad de la Rep?blica
>Av. Gral. Flores 2124, C.C. 1157
>C.P. 11800, Montevideo, Uruguay.
>   E-mail: rfaccio at fq.edu.uy
>   Phone: 598 2 924 98 59
>  598 2 929 06 48
>   Fax:   598 2 9241906
>   Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

[Wien] isomer shift

2011-05-23 Thread van...@urisan.tche.br 

I know, the problem is that using analysi I'm not finding the ROTxxx.
Where do I find the ROT?



>
>> I'm in doubt, where I find the isomer shift WIEN2K? What is the exit?
>
> As this equation shows:
>
>>> IS=alpha(rho(Fe) - rho(Fe_reference).
>>> rho(): stands for the density at the nucleus
>
> the isomer shift is a difference. Hence, you cannot find it directly in
> the output. You need two calculations (two materials). The density at
> the nucleus is given by :RTOxxx.
>
> Stefaan
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

[Wien] EFG

2011-05-26 Thread van...@urisan.tche.br 
Dear Users
 I'm in doubt with EFG, I have three different atoms in the calculations.
But I only get the EFG of an atom. Even when I use the option or EFG001
EFG002 or EFG003. The result is 3irfe_vol__10.0.scf: EFG002: 3.86341 * 10
** 21 V / m ** 2


 Can someone help me.

[Wien] DSTART

2011-05-31 Thread van...@urisan.tche.br 
Dear Users

 This coming the error:

STOP DSTART - Error
0.000u 0.000s 0:00.00 0.0%  0+0k 0+0io 0pf+0w





 Could someone help me

[Wien] password

2010-11-08 Thread van...@urisan.tche.br 
Hello Dear!
I'm Dr. Antonio Vanderlei dos Santos, I have the Wien2k, and my login is
"vando", but I lost my password, and I would like download again, So, I
need another password, could you send me, please?
thank you!

[Wien] multilayers

2010-11-19 Thread van...@urisan.tche.br 
Dear users

I'm starting my study of multilayer, I wonder if anyone has struct to help
me.






Phd Antonio Vanderlei dos Santos

[Wien] calculation of optical properties

2010-11-24 Thread van...@urisan.tche.br 



I am trying to calculate optical properties but I do not understand the
results. Do not know siguinificado of the outputs.

fe4n.eloss
fe4n.epsilon
fe4n.joint
fe4n.jointdn
fe4n.jointup
fe4n.sigma_intradn
fe4n.sigma_intraup
fe4n.sigmak
fe4n.sumrules


Regards
Dr Antonio V dos Santos

[Wien] DOS

2011-06-03 Thread van...@urisan.tche.br 
Dear Users

 I'm calculating the El Dens. but the error message appears.

Commandline: x lapw2 -emin -1.0 -up
Program input is: " "

Segmentation fault
0.076u 0.004s 0:00.08 87.5% 0+0k 0+0io 0pf+0w
error: command   /WIENROOT/lapw2 uplapw2.def   failed







 help

[Wien] lapw2

2011-06-03 Thread van...@urisan.tche.br 
Dear users


 I'm worried because I can not run the program more wien 2k. The error is
always repeating itself. Problem may be the program
 Help

Calculating 3irfe in /home/vandao/meus/3irfe
on Fisica-Host-Wien2k with PID 3617

start   (Fri Jun  3 17:58:53 BRT 2011) with lapw0 (40/99 to go)

cycle 1 (Fri Jun  3 17:58:53 BRT 2011)  (40/99 to go)

>   lapw0   (17:58:53) 2.904u 0.040s 0:02.94 100.0% 0+0k 0+0io 0pf+0w
>   lapw1  -up  (17:58:56) 2.204u 0.324s 0:02.75 91.6%  0+0k 0+0io 
> 0pf+0w
>   lapw1  -dn  (17:58:58) 2.196u 0.320s 0:02.74 91.6%  0+0k 0+0io 
> 0pf+0w
>   lapw2 -up   (17:59:01) Segmentation fault
0.084u 0.004s 0:00.08 100.0%0+0k 0+0io 0pf+0w
error: command   /WIENROOT/lapw2 uplapw2.def   failed

>   stop error

[Wien] lapw2

2011-06-06 Thread van...@urisan.tche.br 


I spoke with the manager and he informed me:
 Wien is problem is a limitation on the size of the stack of the compiler
of wien. He only accepts a certain number of electrons.
 How can I fix this?

[Wien] dstart

2011-06-14 Thread van...@urisan.tche.br 
Dear Users


When I try to run the following structure appears the error: Could someone
help me



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



Annex
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[Wien] dstart

2011-06-15 Thread van...@urisan.tche.br 

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
> -
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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[Wien] Help with Operation System

2011-06-16 Thread van...@urisan.tche.br 
Dear All!
We are using a bi processed computer with two xeon processors 2.6ghz with
16gb of RAM , using SUSE 10.2 x86 as OS.
Several problems with segmentation fault even changing the stack size to
unlimited. We are goint to format the sistem
and replace the os with Ubuntu server 11.04 x64, is this the recomended
version or you sugest another?

Dr Antonio V dos Santos
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[Wien] problemans with w2web and libmkl_intel_lp64.so

2011-06-28 Thread van...@urisan.tche.br 
I`m having problemans with w2web and libmkl_intel_lp64.so
I compiled wien2k without any errors, but they reported errors during the
execution

WIENROOT/lapw0: error while loading shared libraries:
libmkl_intel_lp64.so: cannot open shared object file: No such file or
directory
/WIENROOT/w2web/hup: Not a directory.

can someone help me?
thanks

[Wien] Electron density plots

2011-07-22 Thread van...@urisan.tche.br 
Dear Users

 I'm running the Electron density , the program perform all the
calculations, the problem is I can not plot the results. On the screen
showing the following:.



We are in rhoplot mode



Download hardcopy in PostScript format
Select plot type:  3D-plot Contur-plot with
labels
Min  Max  Delta

Could someone help me.



 Could someone help me.

[Wien] Problem with SuperCell

2011-10-14 Thread van...@urisan.tche.br 
--- Mensagem Original 
Assunto: manda isso para os caras do wien
De:  "Tiago Mumbach" 
Data:Sex, Outubro 14, 2011 10:31 am
Para:vandao at urisan.tche.br
--

Problem with SuperCell

Hello, I am using Wien2k to try calculate a super cell of 16 atoms.
But I have some problems, no error is shown, but the calculation does not
run.

see bellow!

>   lapw2 -c -up(09:04:25) >   lapw1  -c -dn(09:02:48)
94.3u
2.8s 1:37.26 99.9% 0+0k 0+168632io 0pf+0w
>   lapw1  -c -up   (09:01:11) 94.1u 2.6s 1:36.80 99.9% 0+0k 0+170968io
0pf+0w
>   lapw0   (09:00:30) 39.4u 0.8s 0:40.28 100.0% 0+0k 0+36712io 0pf+0w

   cycle 1 (Thu Oct 13 09:00:30 BRT 2011)  (40/99 to go)

   start   (Thu Oct 13 09:00:30 BRT 2011) with lapw0 (40/99 to go)


using WIEN2k_10.1 (Release 7/6/2010) in /WIENROOT
on Fisica-Host-Wien2K with PID 9421
Calculating fecocluster in /home/vandao/WIEN2k/vandao/fecocluster

The calculation is stopped at this stage. what can be happening?
some dependency? my structure? or something else?
sorry for my english!

regards

Antonio Vanderlei!
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