date:20150918

Re: [Wien] Problem with aim.def

2015-09-18 Thread Bruno Landeros

Dese Gabin:

I didn't craeate manually the aim.def. First I tried by using

$ x aim 

Then it was automatically generated but giving the same mistake.


Then I tried:

$ x aim -d 

To generate the aim.def and then run ir. But the mistake was the same in either 
case:

   ERROR IN OPENING AIM.DEF
AIM.DEF


Thank you for answering! Have you another suggestion of what may be possibly 
wrong?

Greetings

Bruno



Enviado desde mi iPhone

> El 18/09/2015, a las 13:59, Gavin Abo  escribió:
> 
> If $ is the bash terminal.
> 
> It seems like you might have just did (while in the case directory):
> 
> $ aim
> 
> However, if you see the WIEN2k 14.2 usersguide on page 134 in section "8.1.1 
> Execution" [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].  The 
> command needs to be:
> 
> $ x aim
> 
> or
> 
> Real: $ aim aim.def
> Complex: $ aimc aim.def
> 
> "x aim" should automatically create aim.def. Since you manually created 
> aim.def, I assume that you are using "aim[c] aim.def".  So check if the name 
> of the file in the directory (aim.def) and command (aim aim.def) are 
> consistent.  In Linux, case sensitivity can be important. For example, 
> aim.def (with lowercase letters) and AIM.DEF (with uppercase letters) are 
> considered different.
> 
>> On 9/18/2015 11:25 AM, Bruno Landeros wrote:
>> Dear users:
>> 
>> I'm having trouble when I try to run the aim module.
>> 
>> I have already created the aim.def file which looks like this
>> 
>> 5 ,'hpn_final_converged.inaim', 'old','formatted',0
>> 6 ,'hpn_final_converged.outputaim',   'unknown','formatted',0
>> 8 ,'hpn_final_converged.struct','old','formatted',0
>> 9 ,'hpn_final_converged.clmsum','old','formatted',0
>> 21,'hpn_final_converged.surf',   'unknown','formatted',0
>> 22,'hpn_final_converged.crit',   'unknown','formatted',0
>> 77,'hpn_final_converged.aim_surface_errors',   'unknown','formatted',0
>> 
>> But when I execute the program I get always the same error:
>> 
>> 
>> 
>>  ERROR IN OPENING AIM.DEF !!!
>> 
>> AIM.DEF 
>> 
>> 
>> The three files needed hpn_final_converged.struct, 
>> hpn_final_converged.clmsum and hpn_final_converged.inaim are present. 
>> For the last one I'm using the same as the manual's example:
>> 
>> CRIT
>> 1
>> ALL
>> 3 3 3
>> END
>> 
>> What can possibly be wrong?
>> 
>> 
>> Thanks in advance, 
>> 
>> Bruno L
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Re: [Wien] Problem with aim.def

2015-09-18 Thread Gavin Abo

If you initialize and do a calculation in /home/bruno/Wien2k/hpn_final, 
then "save_lapw -d hpn_final_converged", you should not do a calculation 
in the save_lapw subdirectory.


See the WIEN2k usersguide. You can "restore_lapw -d hpn_final_converged" 
and do further calculations in /home/bruno/Wien2k/hpn_final.


On 9/18/2015 5:18 PM, Bruno Landeros wrote:

Dear Gavin:

I was trying to run inside a subdirectory created by the save_lawp -d 
option. This subdirectory was 
/home/bruno/Wien2k/hpn_final/hpn_final_converged.


I tried to run in a previous directory which is 
/home/bruno/Wien2k/hpn_final and it finally worked. Maybe something 
was wrong with the full path of the subdirectory.


Thank you very much!


To: wien@zeus.theochem.tuwien.ac.at
From: gs...@crimson.ua.edu
Date: Fri, 18 Sep 2015 16:24:59 -0600
Subject: Re: [Wien] Problem with aim.def

I do a quick test in a bash ($) terminal and this is what I get:

username@computername:~/Desktop/test$ pwd
/home/username/Desktop/test <= What is your full path?  If it is long, 
try shorting it. Is your directory name "hpn_final_converged" or this 
the name cutoff?
username@computername:~/Desktop/test$ rm aim.def <= Maybe, remove the 
aim.def and try again.

username@computername:~/Desktop/test$ aim
  ERROR IN OPENING AIM.DEF 
AIM.DEF
username@computername:~/Desktop/test$ aim aim.def
  ERROR IN OPENING AIM.DEF 
AIM.DEF
username@computername:~/Desktop/test$ ls -l aim.def
ls: cannot access aim.def: No such file or directory
username@computername:~/Desktop/test$ x aim
1.0u 0.0s 0:01.02 99.0% 0+0k 0+96io 0pf+0w <= I experience no error 
here with "x aim".

username@computername:~/Desktop/test$ ls -l aim.def
-rw-rw-r-- 1 username username 330 Sep 18 16:04 aim.def <= What are 
your read permissions for aim.def?

username@computername:~/Desktop/test$ cat aim.def
5 ,'test.inaim', 'old','formatted',0
6 ,'test.outputaim',   'unknown','formatted',0
8 ,'test.struct','old','formatted',0
9 ,'test.clmsum','old','formatted',0
21,'test.surf',   'unknown','formatted',0
22,'test.crit',   'unknown','formatted',0
77,'test.aim_surface_errors',   'unknown','formatted',0

On 9/18/2015 1:28 PM, Bruno Landeros wrote:

Dese Gabin:

I didn't craeate manually the aim.def. First I tried by using

$ x aim

Then it was automatically generated but giving the same mistake.


Then I tried:

$ x aim -d

To generate the aim.def and then run ir. But the mistake was the
same in either case:

   ERROR IN OPENING AIM.DEF
AIM.DEF


Thank you for answering! Have you another suggestion of what may
be possibly wrong?

Greetings

Bruno

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Re: [Wien] Problem with aim.def

2015-09-18 Thread Víctor Luaña Cabal

On Fri, Sep 18, 2015 at 12:25:52PM -0500, Bruno Landeros wrote:
> Dear users:
> I'm having trouble when I try to run the aim module.

Bruno,

If you are interested in doing QTAIM or QCT you can try critic2.
It is free, works for solids and molecules and it is able to
understand many types of wavefunction inputs. It also does works
no many people have heard about yet.

Forgive me not repeating this message in spanish. Let me be
correct with the people in this firum ;-)

Good luck,
  Víctor Luaña
--
 .  ."In science a person can be convinced by a good argument.
/ `' \   That is almost impossible in politics or religion"
   /(o)(o)\  (Adapted from Carl Sagan)
  /`. \/ .'\  "Lo mediocre es peor que lo bueno, pero también es peor
 /   '`'`   \ que lo malo, porque la mediocridad no es un grado, es una
 |  \'`'`/  | actitud" -- Jorge Wasenberg, 2015
 |  |'`'`|  | (Mediocre is worse than good, but it is also worse than
  \/`'`'`'\/  bad, because mediocrity is not a grade, it is an attitude)
===(((==)))==+=
! Dr.Víctor Luaña, in silico chemist & prof. !"I have two kinds of problems,
! Departamento de Química Física y Analítica ! the urgent and the important.
! Universidad de Oviedo, 33006-Oviedo, Spain ! The urgent are not important,
! e-mail:   vic...@fluor.quimica.uniovi.es   ! and the important are never
! phone: +34-985-103491  fax: +34-985-103125 ! urgent.
++(Dwight D. Eisenhower)
 GroupPage : http://azufre.quimica.uniovi.es/ 
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Re: [Wien] Problem with aim.def

2015-09-18 Thread Víctor Luaña Cabal

On Fri, Sep 18, 2015 at 06:16:04PM +, Bruno Landeros wrote:
> Dear Víctor:
> 
> 
> Thanks for the advisement! I'll try with critic2. This is from Oviedo’s group 
> right?

Yes. The first version was made by Angel Martin Pendas, with
contributions from myself.  Alberto Otero-de-la-Roza, now in the canadian
NINT was the one who cleaned the code used for decades and let it ready
for publishing the critic1 version. A portioon of his PhD project.. When
in Merced and working under Erin Johnson Alberto created an awesome new
version,which is critic2.  We are trying to improve the code even more.

Enjoy it and let us now of any problem you may found. I'm listening
from Manchester now and Alberto does the same from Kelowna.

Regards,
Víctor
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Re: [Wien] Problem with aim.def

2015-09-18 Thread Gavin Abo


If $ is the bash terminal.

It seems like you might have just did (while in the case directory):

$ aim

However, if you see the WIEN2k 14.2 usersguide on page 134 in section 
"8.1.1 Execution" [ 
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].  The command 
needs to be:


$ x aim

or

Real: $ aim aim.def
Complex: $ aimc aim.def

"x aim" should automatically create aim.def. Since you manually created 
aim.def, I assume that you are using "aim[c] aim.def".  So check if the 
name of the file in the directory (aim.def) and command (aim aim.def) 
are consistent.  In Linux, case sensitivity can be important. For 
example, aim.def (with lowercase letters) and AIM.DEF (with uppercase 
letters) are considered different.


On 9/18/2015 11:25 AM, Bruno Landeros wrote:

Dear users:

I'm having trouble when I try to run the aim module.

I have already created the aim.def file which looks like this

5 ,'hpn_final_converged.inaim', 'old','formatted',0
6 ,'hpn_final_converged.outputaim', 'unknown','formatted',0
8 ,'hpn_final_converged.struct','old',  'formatted',0
9 ,'hpn_final_converged.clmsum','old',  'formatted',0
21,'hpn_final_converged.surf', 'unknown','formatted',0
22,'hpn_final_converged.crit', 'unknown','formatted',0
77,'hpn_final_converged.aim_surface_errors', 'unknown','formatted',0

But when I execute the program I get always the same error:



 ERROR IN OPENING AIM.DEF !!!

AIM.DEF


The three files needed hpn_final_converged.struct, 
hpn_final_converged.clmsum and hpn_final_converged.inaim are present.

For the last one I'm using the same as the manual's example:

CRIT
1
ALL
3 3 3
END

What can possibly be wrong?


Thanks in advance,

Bruno L
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Re: [Wien] Compilers

2015-09-18 Thread Gavin Abo

I don't have the same hardware. So I cannot determine the best 
performance for your system.


You can run your own benchmarks to determine the best performance.  The 
benchmark page on the WIEN2k website has a serial or parallel benchmark 
that you can download [ http://www.wien2k.at/reg_user/benchmark/ ].


As guidance, the WIEN2k 14.2 usersguide [ 
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ] recommends 
ifort for the Fortran compiler:


/For Intel (//AMD//) based systems we //recommend//the Intel 
//ifort//compiler and the Intel//
//mkl library (which includes blas, lapack and Scalapack) (see 
http://www.intel.com)./


/Because of the superior performance of the Intel-mkl library we 
recommend ifort/mkl instead of gfortan//

//(or some other commercial f90 compiler)./

For desktops/laptops (non-mpi), there is the composer edition for Linux 
Fortran only (ifort/mkl).  For clusters, there is the cluster edition 
(ifort/mkl/intel_mpi). [ 
https://software.intel.com/en-us/intel-parallel-studio-xe/try-buy ]


For certain qualified uses, Intel has free software programs for ifort 
and/or mkl (for more information, see: 
https://software.intel.com/en-us/qualify-for-free-software ).


For the C compiler, you should be able to use icc or gcc. However, most 
users likely do not find it beneficial to buy Intel's icc and so use the 
free gcc, since there is almost no difference in execution time between 
icc and gcc as WIEN2k does not have much C code [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03895.html 
].


On 9/18/2015 9:10 AM, Mohamed Musa wrote:

Dear Sir

I'm please to recieved the invoice for a copy of WIEN2k (your careful 
attendance is really apreciated), we need to know which fortran and c 
compilers do you recommend for best performance in our case. Our 
workstation composed of four AMD Opetron 6272 cpu's mounted on 
Supermicro H8QGi-F mother board with a total of 256 Gb memory.

best regards
*=
Dr. M.Musa Saad H.-E.*
*Assistant Professor at Department of Physics*
*College of Science, Qassim University, Buraidah, 51452, Saudi Arabia*
*Mob: +966509353808; Fax: +966163800911; E-mails: 141...@qu.edu.sa 
*
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Re: [Wien] Optic

2015-09-18 Thread Lawal Mohammed

Dear Dr. Alias,
Thank you very much for the explanation.
Please what really cause these excitations since we're dealing with the ground 
state properties?
 Any comment in this regard is highly appreciated.
Lawal Mohammed
 
 From: Elias Assmann 
 To: A Mailing list for WIEN2k users  
 Sent: Friday, September 18, 2015 6:56 PM
 Subject: Re: [Wien] Optic
   
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1



On 09/15/2015 08:36 PM, Lawal Mohammed wrote:
> I understand that in gga/lda the Kohn-Sham eigenstates are regarded
> as excited only when the scissors operator is non zero, is this
> correct? If yes then how valid is optical calculation when the
> scissors operator is set to zero? If no then what bring about the
> optical excitations that allow determination of some optical
> properties?

The “scissors operator” is simply a rigid shift of the unoccupied
bands in energy (where rigid means that the states themselves are not
changed).  This is done to “correct” band gaps which come out wrong
(usually too small) in DFT.  An optical excitation takes an electron
from an occupied to an unoccupied state.  This means that the scissors
operator will change the energies where these excitations are
possible, e.g. to adjust the optical gap in your calculation to the
experimental value.

HTH,

    Elias


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Re: [Wien] time difference among nodes

2015-09-18 Thread Laurence Marks

Almost certainly one or more of:
* Other jobs on the node
* Zombie process(es)
* Too many mpi
* Bad memory
* Full disc
* Too hot

If you have it use ganglia, if not ssh in and use top/ps or whatever SGI
has. If you cannot sudo get help from someone who can.
On Sep 18, 2015 8:58 PM, "Luis Ogando"  wrote:

> Dear Wien2k community,
>
>I am using Wien2k in a SGI cluster with 32 nodes. My calculation is
> running in 4 nodes that have the same characteristics and only my job is
> running in these 4 nodes.
>I noticed that one of these 4 nodes is spending more than 20 times the
> time spent by the other 3 nodes in the run_lapw execution.
>Could someone imagine a reason for this ? Any advice ?
>All the best,
> Luis
>
>
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[Wien] time difference among nodes

2015-09-18 Thread Luis Ogando

Dear Wien2k community,

   I am using Wien2k in a SGI cluster with 32 nodes. My calculation is
running in 4 nodes that have the same characteristics and only my job is
running in these 4 nodes.
   I noticed that one of these 4 nodes is spending more than 20 times the
time spent by the other 3 nodes in the run_lapw execution.
   Could someone imagine a reason for this ? Any advice ?
   All the best,
Luis
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Re: [Wien] Problem with aim.def

2015-09-18 Thread Gavin Abo


I do a quick test in a bash ($) terminal and this is what I get:

username@computername:~/Desktop/test$ pwd
/home/username/Desktop/test <= What is your full path?  If it is long, 
try shorting it.  Is your directory name "hpn_final_converged" or this 
the name cutoff?
username@computername:~/Desktop/test$ rm aim.def <= Maybe, remove the 
aim.def and try again.

username@computername:~/Desktop/test$ aim
  ERROR IN OPENING AIM.DEF 
AIM.DEF
username@computername:~/Desktop/test$ aim aim.def
  ERROR IN OPENING AIM.DEF 
AIM.DEF
username@computername:~/Desktop/test$ ls -l aim.def
ls: cannot access aim.def: No such file or directory
username@computername:~/Desktop/test$ x aim
1.0u 0.0s 0:01.02 99.0% 0+0k 0+96io 0pf+0w <= I experience no error here 
with "x aim".

username@computername:~/Desktop/test$ ls -l aim.def
-rw-rw-r-- 1 username username 330 Sep 18 16:04 aim.def <= What are your 
read permissions for aim.def?

username@computername:~/Desktop/test$ cat aim.def
5 ,'test.inaim', 'old','formatted',0
6 ,'test.outputaim',   'unknown','formatted',0
8 ,'test.struct','old','formatted',0
9 ,'test.clmsum','old','formatted',0
21,'test.surf',   'unknown','formatted',0
22,'test.crit',   'unknown','formatted',0
77,'test.aim_surface_errors',   'unknown','formatted',0

On 9/18/2015 1:28 PM, Bruno Landeros wrote:

Dese Gabin:

I didn't craeate manually the aim.def. First I tried by using

$ x aim

Then it was automatically generated but giving the same mistake.


Then I tried:

$ x aim -d

To generate the aim.def and then run ir. But the mistake was the same 
in either case:


   ERROR IN OPENING AIM.DEF
AIM.DEF


Thank you for answering! Have you another suggestion of what may be 
possibly wrong?


Greetings

Bruno
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Re: [Wien] Problem with aim.def

2015-09-18 Thread Bruno Landeros

Dear Gavin:

I was trying to run inside a subdirectory created by the save_lawp -d option. 
This subdirectory was /home/bruno/Wien2k/hpn_final/hpn_final_converged.

I tried to run in a previous directory which is /home/bruno/Wien2k/hpn_final 
and it finally worked. Maybe something was wrong with the full path of the 
subdirectory. 

Thank you very much!  

To: wien@zeus.theochem.tuwien.ac.at
From: gs...@crimson.ua.edu
Date: Fri, 18 Sep 2015 16:24:59 -0600
Subject: Re: [Wien] Problem with aim.def


  

  
  
I do a quick test in a bash ($)
  terminal and this is what I get:

  

  username@computername:~/Desktop/test$ pwd

  /home/username/Desktop/test <= What is
your full path?  If it is long, try shorting it.  Is your
directory name "hpn_final_converged"
or this the name cutoff? 

  username@computername:~/Desktop/test$ rm aim.def <= Maybe, remove the 
aim.def and try again.

  username@computername:~/Desktop/test$ aim

ERROR IN OPENING AIM.DEF 

  AIM.DEF

  username@computername:~/Desktop/test$ aim aim.def

ERROR IN OPENING AIM.DEF 

  AIM.DEF

  username@computername:~/Desktop/test$ ls -l aim.def

  ls: cannot access aim.def: No such file or directory

  username@computername:~/Desktop/test$ x aim

  1.0u 0.0s 0:01.02 99.0% 0+0k 0+96io 0pf+0w <=
I experience no error here with "x aim".

  username@computername:~/Desktop/test$ ls -l aim.def

  -rw-rw-r-- 1 username username 330 Sep 18 16:04 aim.def <= What are your 
read permissions for
aim.def?

  username@computername:~/Desktop/test$ cat aim.def

  5 ,'test.inaim', 'old','formatted',0

  6 ,'test.outputaim',   'unknown','formatted',0

  8 ,'test.struct','old','formatted',0

  9 ,'test.clmsum','old','formatted',0

  21,'test.surf',   'unknown','formatted',0

  22,'test.crit',   'unknown','formatted',0

  77,'test.aim_surface_errors',   'unknown','formatted',0

  

  On 9/18/2015 1:28 PM, Bruno Landeros wrote:



  
  Dese Gabin:
  

  
  I didn't craeate manually the aim.def. First I tried by using
  

  
  $ x aim 
  

  
  Then it was automatically generated but giving the same
mistake.
  

  
  

  
  Then I tried:
  

  
  $ x aim -d 
  

  
  To generate the aim.def and then run ir. But the mistake was
the same in either case:
  

  
 ERROR IN OPENING AIM.DEF
  AIM.DEF
  

  
  

  
  Thank you for answering! Have you another suggestion of what
may be possibly wrong?
  

  
  Greetings
  

  
  Bruno

  


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Re: [Wien] Optic

2015-09-18 Thread Elias Assmann

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On 09/15/2015 08:36 PM, Lawal Mohammed wrote:
> I understand that in gga/lda the Kohn-Sham eigenstates are regarded
> as excited only when the scissors operator is non zero, is this
> correct? If yes then how valid is optical calculation when the
> scissors operator is set to zero? If no then what bring about the
> optical excitations that allow determination of some optical
> properties?

The “scissors operator” is simply a rigid shift of the unoccupied
bands in energy (where rigid means that the states themselves are not
changed).  This is done to “correct” band gaps which come out wrong
(usually too small) in DFT.  An optical excitation takes an electron
from an occupied to an unoccupied state.  This means that the scissors
operator will change the energies where these excitations are
possible, e.g. to adjust the optical gap in your calculation to the
experimental value.

HTH,

Elias


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Re: [Wien] consistency in Ueff values

2015-09-18 Thread Laurence Marks

Is it appropriate to consider how fast people walk in, for instance, Moscow
and Beirut and based upon this decide who is healthier?

As a PhD student should you really be asking this type of question on a
list? The answer is quite obvious!

---
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 Sep 18, 2015 05:23, "saurabh samant"  wrote:

> Dear WIEN2k users,
>
> In paper " S. Sarkar, M.D. Raychaudhry, I. Dasgupta and T. Saha-Dasgupta
> Phys. Rev. B 80, 201101 (R) (2009). " Ueff for Fe and Cr is 1.6 eV and
> 0.7 respectively for compound FeCr2S4. In another paper " K. Ramaswamy, H.
> Sims, R.K. Gupta, D. Kumar, W.H. Butler, A. Gupta, Chem. Mater.,
> dx.doi.org/10.1021/cm401938f" Ueff for Co and Cr is 3.5 eV and 2.5 eV for
> compound CoCr2S4. Ueff values are different for the Cr ion in FeCr2S4 and
> CoCr2S4 in the two papers. As the band gap depend on the Ueff values, is
> it correct to directly compare the DoS obtained for these compounds.
>
> Thanking you,
> S. Samant
> Ph.D. student
>
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[Wien] consistency in Ueff values

2015-09-18 Thread saurabh samant

Dear WIEN2k users,

In paper " S. Sarkar, M.D. Raychaudhry, I. Dasgupta and T. Saha-Dasgupta
Phys. Rev. B 80, 201101 (R) (2009). " Ueff for Fe and Cr is 1.6 eV and 0.7
respectively for compound FeCr2S4. In another paper " K. Ramaswamy, H.
Sims, R.K. Gupta, D. Kumar, W.H. Butler, A. Gupta, Chem. Mater.,
dx.doi.org/10.1021/cm401938f" Ueff for Co and Cr is 3.5 eV and 2.5 eV for
compound CoCr2S4. Ueff values are different for the Cr ion in FeCr2S4 and
CoCr2S4 in the two papers. As the band gap depend on the Ueff values, is it
correct to directly compare the DoS obtained for these compounds.

Thanking you,
S. Samant
Ph.D. student
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[Wien] Compilers

2015-09-18 Thread Mohamed Musa

Dear Sir

I'm please to recieved the invoice for a copy of WIEN2k (your careful
attendance is really apreciated), we need to know which fortran and c
compilers do you recommend for best performance in our case. Our
workstation composed of four AMD Opetron 6272 cpu's mounted on Supermicro
H8QGi-F mother board with a total of 256 Gb memory.
best regards

*=Dr. M.Musa Saad H.-E. *
*Assistant Professor at Department of Physics*
*College of Science, Qassim University, Buraidah, 51452, Saudi Arabia*
*Mob: +966509353808; Fax: +966163800911; E-mails: 141...@qu.edu.sa
<141...@qu.edu.sa>*
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Re: [Wien] consistency in Ueff values

2015-09-18 Thread sandeep

dear samant
I guess in such cases a case history of your system in consideration is
going to be immensely useful before arriving at any reasonable conclusion
from the calculated and compared results of Ueff.
On 18-Sep-2015 5:41 pm, "Laurence Marks"  wrote:

> Is it appropriate to consider how fast people walk in, for instance,
> Moscow and Beirut and based upon this decide who is healthier?
>
> As a PhD student should you really be asking this type of question on a
> list? The answer is quite obvious!
>
> ---
> 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 Sep 18, 2015 05:23, "saurabh samant"  wrote:
>
>> Dear WIEN2k users,
>>
>> In paper " S. Sarkar, M.D. Raychaudhry, I. Dasgupta and T. Saha-Dasgupta
>> Phys. Rev. B 80, 201101 (R) (2009). " Ueff for Fe and Cr is 1.6 eV and
>> 0.7 respectively for compound FeCr2S4. In another paper " K. Ramaswamy, H.
>> Sims, R.K. Gupta, D. Kumar, W.H. Butler, A. Gupta, Chem. Mater.,
>> dx.doi.org/10.1021/cm401938f" Ueff for Co and Cr is 3.5 eV and 2.5 eV
>> for compound CoCr2S4. Ueff values are different for the Cr ion in
>> FeCr2S4 and CoCr2S4 in the two papers. As the band gap depend on the Ueff 
>> values,
>> is it correct to directly compare the DoS obtained for these compounds.
>>
>> Thanking you,
>> S. Samant
>> Ph.D. student
>>
>
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
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Re: [Wien] Problem with aim.def

Re: [Wien] Problem with aim.def

Re: [Wien] Problem with aim.def

Re: [Wien] Problem with aim.def

Re: [Wien] Problem with aim.def

Re: [Wien] Compilers

Re: [Wien] Optic

Re: [Wien] time difference among nodes

[Wien] time difference among nodes

Re: [Wien] Problem with aim.def

Re: [Wien] Problem with aim.def

Re: [Wien] Optic

Re: [Wien] consistency in Ueff values

[Wien] consistency in Ueff values

[Wien] Compilers

Re: [Wien] consistency in Ueff values

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