Re: [Wien] How to set the occupation number in Wien2k?

[Bin Shao]

Dear Prof. P.Blaha,

Thank you very much!

Best,

Bin Shao

On Thu, Jul 16, 2015 at 5:36 PM, Peter Blaha 
wrote:

> In an GGA+U calculation you can manipulate case.dmatup/dn and specify
> occupations as you like. (Note, this will most likely also involve
> off-diagonal elements because you need to form "real-spherical harmonics"
> out of the complex dmats).
>
> Then runx orb -up/dn(producing case.vorbup/dn
>
> runsp -orbc
>
> makes a constraint calculations with fixed orbital potentials. However,
> there is no guarantee that this leads then the the desired occupancy !!
> All it does is: it will lower the potential of the occupied orbitals and
> if this shift is large enough, it may work.
>
> after scf  you can use
>
> x lapwdm -up/dn  to create new case.damt (and check if this has the
> desired occupation). Eventually afterwards you continue with
>
> runsp -orb
>
> to see if this configuration remains (meta-)stable or if the dmats change
> back to something differently ...
>
> 
> Alternatively, you can treat 4f electrons as "core" with a specific number
> of 4f electrons. I think there is some description by P.Novak on the web
> for this. (I would not recommend this)
>
>
> On 07/16/2015 09:55 AM, Bin Shao wrote:
>
>> Dear all,
>>
>> I want to calculate an excited state of Er ion and need to set the
>> occupation number of f electron. Can we achieve it in Wien2k? Since the
>> orbital occupations are expressed into a spherical harmonics basis, can
>> we set them manually and do a constrained DFT calculation?
>>
>> any comments will be appreciated and thank you in advance,
>>
>> Best regards,
>>
>> Bin Shao
>>
>> --
>> Bin Shao
>> Postdoc
>> Department of Physics, Tsinghua University
>> Beijing 100084, P. R. China
>> Email: binshao1...@gmail.com 
>>
>>
>> ___
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>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>   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.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
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>



-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
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Re: [Wien] Wien2k installation problem

[Fecher, Gerhard]

Hi Shamik,
your bash.rc should contain something like 
(please check the path on yor computer, take the real *vars.sh versions not the 
symbolic links)

source /opt/intel/composer_xe_2013.5.192/bin/compilervars.sh intel64
source /opt/intel/composer_xe_2013.5.192/mkl/bin/mklvars.sh intel64

or
source /opt/intel/composer_xe_2013.5.192/mkl/bin/intel64/mklvars_intel64.sh

note: Take care that you realy "source" the correct *vars.sh with the correct 
switch
e.g. the directory /opt/intel/bin will contain probably links to compiler/mkl 
versions that you don't like to use (always latest installation I guess), 
therefore, check carefully were the correct *vars.sh are installed on your 
computer 
the links in /opt/intel/composer_xe_2013 or /opt/intel/composer_xe_2015 may 
work correctly (but I did NOT check that)

note: above I used the path to the Intel tools on my computer, it might be 
different on yours
I have both ifort and icc in /opt/intel/composer_xe_2013.5.192/bin/intel64

the name of the compilers is ifort or icc
(the *.cfg files are configuration files if you like to use additional 
switches, this are not the compilers)

for mic installation, check which *vars.sh you need, maybe you will also need 
something pointing to the mpi environment

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti 
[shamik...@gmail.com]
Gesendet: Freitag, 17. Juli 2015 09:16
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Wien2k installation problem

Dear Gerhard,

   An ifort version, ifort.cfg is there in intel64 directory. 
Whether ifort and ifort.cfg are same?...Whenever, I set the path for ifort.cfg 
in .bashrc_profile, and after sourcing it...ifort seems to be installed as can 
be checked from ifort -v command in terminalHowever, when I am logging 
out..& log in ...ifort seems to be missing with ifort command not found in the 
terminal. What could be the reason?

Looking forward to your suggestion in this regard.

with regards,

On Fri, Jul 17, 2015 at 12:43 AM, shamik chakrabarti 
mailto:shamik...@gmail.com>> wrote:
Dear Gerhard,

As I have not installed the Composer_xe_2015 version to our 
server, I don't have any idea whether the installation of intel64 version of 
ifort was restricted or not, However...I can do one thing: I can install 
l_fcompxe_2013_sp1.1.106 to our home directory and link the path of ifort and 
mkl accordingly. As I have installed wien2k with this compiler previously & it 
contains the intel64 version of ifort, we may not face any problem. At the 
moment, I think this could be the solution.

Dear Gavin,

  Thank you for your suggestions. Yes I will follow those links and try 
to gain more knowledge of installing wien2k in PHI processor...

Thank you once again.

with regards,

On Thu, Jul 16, 2015 at 8:47 PM, Gavin Abo 
mailto:gs...@crimson.ua.edu>> wrote:
Since you say that the "segmentation fault (core dumped)" error occurs during 
the running of ifort, you might also want to ask about the error in the Intel 
Fortran Compiler for Linux* and Mac OS X* forum [ 
https://software.intel.com/en-us/forum ].  One of the Intel representatives 
might know if it could caused by the DPD200364057 Fortran Internal Compiler 
Error when compiling with -openmp or one of the other bugs listed or not listed 
in the 2015 Composer Edition Compilers Fixes List [ 
https://software.intel.com/en-us/articles/intel-composer-xe-2015-compilers-fixes-list
 ].


On 7/16/2015 8:50 AM, Fecher, Gerhard wrote:
Dear Shamik,
-  what main processor does your computer have ? (It cannot be XEON PHI as this 
is a co-processor on some extra card)

- if you compile for the XEON Phi, Wien2k  will most probably not work on the 
main processor of your computer
   that is, if you compile it native for the PHI then you have to run it on the 
PHI
   check the Intel manuals and the Intel link advisor for the PHI off-load 
models and how to use the mic options.

- the XEON PHIs are implemented since the 2013 versions (e.g. 
parallel_studio_xe_2013) and those have also the emt64 versions
   of ifort (in /opt/intel/composer_xe_2013.5.192/bin/intel64), icc, mkl (in 
/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64) etc.

- the composer_xe_2015_090 has both, intel_64 and intel64_mic for ifort and icc 
(or did you restrict the installation somehow ?)
  (interesting I don't have a special mic directory for the mkl of xe_2015, but 
may be I just didn't install it
   because the mic directory conta

Re: [Wien] calculate two crystal features Simultaneously

[tran]

What does "two crystal features Simultaneously" mean?

Only one calculation per directory can be done. Your two calculations
need to be setup and run in different directories.

F. Tran

On Fri, 17 Jul 2015, Mohammad Liyai wrote:


Dear wien2k users

I have search many more in mailing list for this question. but didn't
got any satisfactory and helpful result for this question. My question
is how can calculate two crystal features Simultaneously on four nodes
that parallelized with mpi and k-point parallelization? Until this
time I used this machines file for two cases:
Crystal one:
1:master:10
1:master:10
1:node1:10
1:node1:10
Crystal two:
1:node2:10
1:node2:10
1:node3:10
1:node3:10
Is this ok??
Please help

Any response in this regard will be appreciated.

with regards,
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[Wien] calculate two crystal features Simultaneously

[Mohammad Liyai]

Dear wien2k users

I have search many more in mailing list for this question. but didn't
got any satisfactory and helpful result for this question. My question
is how can calculate two crystal features Simultaneously on four nodes
that parallelized with mpi and k-point parallelization? Until this
time I used this machines file for two cases:
Crystal one:
1:master:10
1:master:10
1:node1:10
1:node1:10
Crystal two:
1:node2:10
1:node2:10
1:node3:10
1:node3:10
Is this ok??
Please help

Any response in this regard will be appreciated.

with regards,
___
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Re: [Wien] Wien2k installation problem

[shamik chakrabarti]

Dear Gerhard,

   An ifort version, ifort.cfg is there in intel64 directory.
Whether ifort and ifort.cfg are same?...Whenever, I set the path for
ifort.cfg in .bashrc_profile, and after sourcing it...ifort seems to be
installed as can be checked from ifort -v command in terminalHowever,
when I am logging out..& log in ...ifort seems to be missing with ifort
command not found in the terminal. What could be the reason?

Looking forward to your suggestion in this regard.

with regards,

On Fri, Jul 17, 2015 at 12:43 AM, shamik chakrabarti 
wrote:

> Dear Gerhard,
>
> As I have not installed the Composer_xe_2015 version to
> our server, I don't have any idea whether the installation of intel64
> version of ifort was restricted or not, However...I can do one thing: I can
> install l_fcompxe_2013_sp1.1.106 to our home directory and link the path of
> ifort and mkl accordingly. As I have installed wien2k with this compiler
> previously & it contains the intel64 version of ifort, we may not face any
> problem. At the moment, I think this could be the solution.
>
> Dear Gavin,
>
>   Thank you for your suggestions. Yes I will follow those links
> and try to gain more knowledge of installing wien2k in PHI processor...
>
> Thank you once again.
>
> with regards,
>
> On Thu, Jul 16, 2015 at 8:47 PM, Gavin Abo  wrote:
>
>> Since you say that the "segmentation fault (core dumped)" error occurs
>> during the running of ifort, you might also want to ask about the error in
>> the Intel Fortran Compiler for Linux* and Mac OS X* forum [
>> https://software.intel.com/en-us/forum ].  One of the Intel
>> representatives might know if it could caused by the DPD200364057 Fortran
>> Internal Compiler Error when compiling with -openmp or one of the other
>> bugs listed or not listed in the 2015 Composer Edition Compilers Fixes List
>> [
>> https://software.intel.com/en-us/articles/intel-composer-xe-2015-compilers-fixes-list
>> ].
>>
>>
>> On 7/16/2015 8:50 AM, Fecher, Gerhard wrote:
>>
>>> Dear Shamik,
>>> -  what main processor does your computer have ? (It cannot be XEON PHI
>>> as this is a co-processor on some extra card)
>>>
>>> - if you compile for the XEON Phi, Wien2k  will most probably not work
>>> on the main processor of your computer
>>>that is, if you compile it native for the PHI then you have to run it
>>> on the PHI
>>>check the Intel manuals and the Intel link advisor for the PHI
>>> off-load models and how to use the mic options.
>>>
>>> - the XEON PHIs are implemented since the 2013 versions (e.g.
>>> parallel_studio_xe_2013) and those have also the emt64 versions
>>>of ifort (in /opt/intel/composer_xe_2013.5.192/bin/intel64), icc, mkl
>>> (in /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64) etc.
>>>
>>> - the composer_xe_2015_090 has both, intel_64 and intel64_mic for ifort
>>> and icc (or did you restrict the installation somehow ?)
>>>   (interesting I don't have a special mic directory for the mkl of
>>> xe_2015, but may be I just didn't install it
>>>because the mic directory contains libraries only for native PHI
>>> programs)
>>>
>>> Ciao
>>> Gerhard
>>>
>>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>>> "I think the problem, to be quite honest with you,
>>> is that you have never actually known what the question is."
>>>
>>> 
>>> Dr. Gerhard H. Fecher
>>> Institut of Inorganic and Analytical Chemistry
>>> Johannes Gutenberg - University
>>> 55099 Mainz
>>> and
>>> Max Planck Institute for Chemical Physics of Solids
>>> 01187 Dresden
>>> 
>>> Von: wien-boun...@zeus.theochem.tuwien.ac.at [
>>> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik
>>> chakrabarti [shamik...@gmail.com]
>>> Gesendet: Donnerstag, 16. Juli 2015 14:42
>>> An: A Mailing list for WIEN2k users
>>> Betreff: Re: [Wien] Wien2k installation problem
>>>
>>> Dear Gerhard & Gavin,
>>>
>>> The compiler ifort is available only in mic directory
>>> for composer_xe_2015.0.090, and that's why we have also set the path of mkl
>>> to mic as otherwise we are getting an error of not finding mkl libs by
>>> X86_64-K1om-linux-ld:
>>>
>>> However, after setting the path of mkl to mic, there were no such error
>>> appeared except,
>>>
>>> segmentation fault (core dumped).
>>>
>>> This error is again appeared due to ifort (& not by gcc)
>>>
>>> The appearance of error is independent of whether we have set $(FOPT) or
>>> not to Linker Flags.
>>>
>>> All the -pthread are converted to -lpthread in the OPTION
>>>
>>> However, the error  segmentation fault (core dumped) is still appearing
>>> after compiling & this is the only one error we are left with.
>>>
>>> Do you think that if we use some older version of compiler in which
>>> "ifort" is available in intel64...then the problem may be solved?...
>>>
>>> However, I have no idea that whether the older version of compiler is
>>> compat