[Pw_forum] wave function in r mesh and cube format

[naz...@iasbs.ac.ir]

Sorry .
How can I get psi(r) in cube format instead of psi(r)^2? 

> On Mon, 2013-03-04 at 12:09 +0330, nazari at iasbs.ac.ir wrote:

> 
>> How can I get psi(r) in cube format instead of
psi(r)? 
> 
> how can you get a sensible answer if you ask
meaningless 
> (or ill-formulated) questions? 
> -- 
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy 
> 
> 
>
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[Pw_forum] wave function in r mesh and cube format

[naz...@iasbs.ac.ir]

Dear Paolo,
How can I get psi(r) in cube format instead of
psi(r)??
regards
Fariba

> On Sun, 2013-03-03
at 12:12 +0330, nazari at iasbs.ac.ir wrote: 
> 
>> I nead
wave function in r mesh and cube format. 
>> Where can I start
for obtaining it? 
> 
> pp.x produces |psi(r)|^2 in the
FFT grid, and also in a "cube" 
> file. See
PP/Doc/INPUT_PP.* 
> 
> P. 
> -- 
> Paolo
Giannozzi, IOM-Democritos and University of Udine, Italy 
> 
> 
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[Pw_forum] wave function in r mesh and cube format

[naz...@iasbs.ac.ir]

Dear All,

?I nead wave function in r mesh and cube
format.?Where can I start for obtaining it?

?Regards
Fariba Nazari
IASBS




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[Pw_forum] similar to :cpmd2cube.x -halfmesh -psi WAVEFUNCTION.2

[naz...@iasbs.ac.ir]

I know the command for producing
cube including Rho (PP) . Would you please let me know how can I get the
wave function in cube format.

?




> On Sat, Feb 16, 2013 at 12:58 PM,
 wrote: 
>> Dear All , 
>>
Is it possible a cube file which is containing psi in cube format is 
>> produced in quantum esperesso. I mean something similar to the
following 
>> in 
>> CPMD: 
>> (Real
space ) cpmd2cube.x -halfmesh -psi WAVEFUNCTION.2 
> 
>
yes. 
> 
>> 
>> Regards 
>>
Fariba Nazari 
>> IASBS 
>> 
>> 
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>>
http://pwscf.org/mailman/listinfo/pw_forum 
> 
> 
> 
> -- 
> Dr. Axel Kohlmeyer akohlmey at gmail.com
http://goo.gl/1wk0 
> International Centre for Theoretical
Physics, Trieste. Italy. 
>
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[Pw_forum] similar to :cpmd2cube.x -halfmesh -psi WAVEFUNCTION.2

[naz...@iasbs.ac.ir]

Dear All ,
Is it possible
a cube file which is containing psi in cube format is produced in quantum
esperesso. I mean something similar to the following in CPMD:
(Real space ) cpmd2cube.x -halfmesh -psi
WAVEFUNCTION.2

Regards
Fariba Nazari
IASBS

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[Pw_forum] Relax Calculation for ZnO

[naz...@iasbs.ac.ir]

> Dear all QE users, 
> 
> I am trying to run relax
calculation for my ZnO system. There are 
> something I want to
ask. 
> 1. In running relax calculation, what occupations should I
use? I am 
> trying to use occupations = 'tetrahedra', but it
doesn't work. I am 
> afraid if I use occupations = 'smearing', my
result calculation doesn't 
> valid since ZnO is a semiconductor,
not a metal.?

? For semiconductor??
occupations=fixed
> 
> 2. After my relax calculation is
done, should I run a scf calculation 
> again with atomic
positions I get from relax calculation??
?
?? For what?
?? 
> I also attach my
input file. Thank you very much for your attention. 
> 
>
Regards, 
> Angga 
> ? 
> Angga Dito Fauzi

> Undergraduate Student 
> Department of Physics, Faculty
of Mathematics and Natural Sciences 
> Universitas Indonesia,
Depok 16424, Indonesia 
> Phone: +628124139348 
> Email:
angga_dito_fauzi at yahoo.com 
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[Pw_forum] r mesh for u(i,k,G)

[naz...@iasbs.ac.ir]

Dear All,
I would like to obtain the
wave-function coefficients u(i,k,G),It was already answered that these
coefficients are stored in wfc (For example in the following form).
I would like to obtain the r mesh for
each row of these data in order to construct the psi ( r).

?



?

9.923804753069295E-001, 0.000E+000

?

-1.370373698479858E-002,-7.528719895341745E-007

?

-1.370667926113648E-002, 3.548258344602723E-006

?

-1.370876780409445E-002,-5.498129996363651E-007
regards
Fariba Nazari
IASBS
??


?


?

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[Pw_forum] grid.1 and mgrid

[naz...@iasbs.ac.ir]

Dear All, 
Would you please let me know :

Where I can find
information about the grid.1 and mgrid files format? 

Regards

Fariba Nazari 
IASBS 







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[Pw_forum] kohn -sham orbitals ortogonality and ortonormality

[naz...@iasbs.ac.ir]

Dear Alexey,

?I understand that the input is for
pw_export.x and run with it.
I also need the? kohn-Sham orbitals
whichare produced by pp.x.? but in ortogonalized form.? is it
possible?
Regards
Fariba Nazari
IASBS


>
Dear Fariba, 
> 
> That is nice to know. Also i just
found, that the example of the input i 
> sent in the previous
letter is not for pp.x, but rather for 
> pw_export.x - that is
for producing |psi> and S|psi>. For printing 
> orbitals you
of course need pp.x. 
> Also i'm not sure what output files you
mean - those with psi and Spsi 
> (pw_export.x) can be produced in
either binary or text format - that is 
> it. If you imply
orbitals (the charge density for given band) - i think 
> they may
be written in cube format (output_format = 6, just look in 
>
Doc/INPUT_PP.txt in you QE distribution for more details) 
> 
> Best regards, 
> Alexey 
> 
> 
>
- Original Message - 
> 
From: naz...@iasbs.ac.ir 
> To: "PWSCF Forum"  
>
Sent: Thursday, August 30, 2012 1:09:20 AM 
> Subject: Re:
[Pw_forum] kohn -sham orbitals ortogonality and ortonormality 
>

> 
> Dear Alexey 
> 
> Thank you . I have
cheked your suggestion and it works. 
> One more question : IS it
possible that the obtanied files have cube 
> format.? 
>

> Best Regards 
> Fariba Nazari 
> IASBS 
> 
> 
> 
> 
>> Dear Fariba, 
>> 
>> I think you can get S|psi> without modifying
the code. Here is an input 
>> for pp.x: 
>> 
>>  
>> prefix = 'x', 
>> outdir
= './', 
>> pseudo_dir = 'path-to-your-PP-directory', 
>> psfile(1) = 'C.pbe-van_bm.UPF', 
>> psfile(2) =
'H.pbe-van_bm.UPF', 
>> single_file = .FALSE., 
>>
ascii = .TRUE., 
>> uspp_spsi = .TRUE., <--- this produces
S|psi> along with the |psi>, as 
>> long as i understand
this should work at least for US-PPs 
>> / 
>> 
>> In addition, if you need localized orbitals, you might look in
the 
>> direction of maximally localized wannier functions,
ELF, or, if you want 
>> to plot MOs, you can use the pp.x to
make .xsf files with the charge 
>> density corresponding to
necessary KS orbitals. 
>> 
>> 
>> Best
regards, 
>> Alexey 
>> 
>> 
>> - Original Message - 
>> 
> 
From: naz...@iasbs.ac.ir 
>> To: "PWSCF Forum"
 
>> Sent: Tuesday, August 28, 2012
10:43:52 PM 
>> Subject: Re: [Pw_forum] kohn -sham orbitals
ortogonality and 
>> ortonormality 
>> 
>> 
>> 
>> Dear Alexey 
>> 
>> Would you please let me know how the S|psi> is obtained with
pp.x . I 
>> need 
>> orthonormal kohn-sham
orbitals. 
>> Regards 
>> Fariba Nazari 
>> IASBS 
>> 
>> 
>> 
>> 
>>> Dear Fariba, 
>>> 
>>> The Kohn-Sham (please, not kohen) orbitals produced by pp.x
are not 
>>> orthonormalized in general, because of the
pseudo-potentials and 
>>> projection techniques (PAW).
However, practically, you may safely 
>>> assume 
>>> they are orthogonal and almost normalized (self-overlaps
are not far 
>>> from 
>>> 1.0). This is
especially true for norm-conserving PP (by construction, 
>>> the 
>>> wavefunctions supposed to preserve
norm), and, in slightly smaller 
>>> extent, 
>>> for ultra-soft pseudopotentials. For PAW wavefunctions the
trick is to 
>>> reconstruct full wavefunction from the
projection, so it is S|psi>. If 
>>> i 
>>>
remember it correctly, the ortogonality will then be for 
>>> <psi_i|S|psi_j> 
>>> = 
>>> delta_ij. However you can obtain S|psi> with pp.x as
well as |psi>. 
>>> Please anyone correct me if i'm wrong
at some point. 
>>> 
>>> Thank you, 
>>> Alexey 
>>> 
>>> - Original
Message - 
>>> 
>> 
> 
From:
nazari at iasbs.ac.ir 
>>> To: "PWSCF Forum"
 
>>> Sent: Tuesday, August 28,
2012 6:23:31 AM 
>>> Subject: [Pw_forum] kohen -sham
orbitals ortogonality and ortonormality 
>>> 
>>> 
>>> 
>>> 
>>>
Dear All, 
>>> 
>>> Would you please let me
know if the kohen -sham orbitals ,which are 
>>> obtained by
pp.x, are normalized, orthogonalized or orthonormalized? 
>>> 
>>> Regards 
>>> Fariba Nazari

>>> IASBS 
>>> -- 
>>> This
message has been scanned for viruses and 
>>> dangerous
content by MailScanner , and is 
>>> believed to be clean.

>>> ___ 
>>> Pw_forum ma

[Pw_forum] kohn -sham orbitals ortogonality and ortonormality

[naz...@iasbs.ac.ir]

Dear? Alexey

?Thank? you . I have cheked?
your suggestion?and it works.
?One more question : IS it
possible that the? obtanied files have cube format.?
??
?Best Regards
Fariba Nazari
IASBS




> Dear Fariba, 
> 
> I think
you can get S|psi> without modifying the code. Here is an input 
> for pp.x: 
> 
>  
> prefix =
'x', 
> outdir = './', 
> pseudo_dir =
'path-to-your-PP-directory', 
> psfile(1) = 'C.pbe-van_bm.UPF',

> psfile(2) = 'H.pbe-van_bm.UPF', 
> single_file =
.FALSE., 
> ascii = .TRUE., 
> uspp_spsi = .TRUE., <---
this produces S|psi> along with the |psi>, as 
> long as i
understand this should work at least for US-PPs 
> / 
>

> In addition, if you need localized orbitals, you might look in
the 
> direction of maximally localized wannier functions, ELF,
or, if you want 
> to plot MOs, you can use the pp.x to make .xsf
files with the charge 
> density corresponding to necessary KS
orbitals. 
> 
> 
> Best regards, 
> Alexey

> 
> 
> - Original Message - 
>

From: naz...@iasbs.ac.ir 
> To: "PWSCF Forum"
 
> Sent: Tuesday, August 28, 2012
10:43:52 PM 
> Subject: Re: [Pw_forum] kohn -sham orbitals
ortogonality and ortonormality 
> 
> 
> 
>
Dear Alexey 
> 
> Would you please let me know how the
S|psi> is obtained with pp.x . I need 
> orthonormal kohn-sham
orbitals. 
> Regards 
> Fariba Nazari 
> IASBS 
> 
> 
> 
> 
>> Dear Fariba, 
>> 
>> The Kohn-Sham (please, not kohen) orbitals
produced by pp.x are not 
>> orthonormalized in general,
because of the pseudo-potentials and 
>> projection techniques
(PAW). However, practically, you may safely assume 
>> they are
orthogonal and almost normalized (self-overlaps are not far 
>>
from 
>> 1.0). This is especially true for norm-conserving PP
(by construction, 
>> the 
>> wavefunctions supposed
to preserve norm), and, in slightly smaller 
>> extent, 
>> for ultra-soft pseudopotentials. For PAW wavefunctions the
trick is to 
>> reconstruct full wavefunction from the
projection, so it is S|psi>. If i 
>> remember it correctly,
the ortogonality will then be for <psi_i|S|psi_j> 
>> =

>> delta_ij. However you can obtain S|psi> with pp.x as
well as |psi>. 
>> Please anyone correct me if i'm wrong at
some point. 
>> 
>> Thank you, 
>> Alexey

>> 
>> - Original Message - 
>>

> 
From: naz...@iasbs.ac.ir 
>> To: "PWSCF
Forum"  
>> Sent: Tuesday,
August 28, 2012 6:23:31 AM 
>> Subject: [Pw_forum] kohen -sham
orbitals ortogonality and ortonormality 
>> 
>> 
>> 
>> 
>> Dear All, 
>> 
>> Would you please let me know if the kohen -sham orbitals ,which
are 
>> obtained by pp.x, are normalized, orthogonalized or
orthonormalized? 
>> 
>> Regards 
>>
Fariba Nazari 
>> IASBS 
>> -- 
>> This
message has been scanned for viruses and 
>> dangerous content
by MailScanner , and is 
>> believed to be clean. 
>> ___ 
>>
Pw_forum mailing list 
>> Pw_forum at pwscf.org 
>>
http://www.democritos.it/mailman/listinfo/pw_forum 
>> 
>> -- 
>> Dr. Alexey V. Akimov 
>> 
>> Postdoctoral Research Associate 
>> Department of
Chemistry 
>> University of Rochester 
>> 
>> aakimov at z.rochester.edu 
>>
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>>
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>> 
> 
>
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>
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> 
>
-- 
> Dr. Alexey V. Akimov 
> 
> Postdoctoral
Research Associate 
> Department of Chemistry 
>
University of Rochester 
> 
> aakimov at z.rochester.edu 
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[Pw_forum] kohn -sham orbitals ortogonality and ortonormality

[naz...@iasbs.ac.ir]

>> Would you please let me know how the
S|psi> is obtained with pp.x 
> 
> you need to modify
the code?
???
??? Which part
of the code. Would you please let me know the? name of files
that? should be? changed?


>> I need
orthonormal kohn-sham orbitals. 
> 
> in order to do
what??
??? I wish to??find the
localized orbitals.

Regards
Fariba Nazari
IASBS

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[Pw_forum] kohn -sham orbitals ortogonality and ortonormality

[naz...@iasbs.ac.ir]

?Dear Alexey 

?Would you please let me know how
the S|psi>? is obtained? ?with pp.x . I need orthonormal
kohn-sham orbitals.
?Regards
?Fariba Nazari
IASBS
?



> Dear Fariba, 
>

> The Kohn-Sham (please, not kohen) orbitals produced by pp.x are
not 
> orthonormalized in general, because of the
pseudo-potentials and 
> projection techniques (PAW). However,
practically, you may safely assume 
> they are orthogonal and
almost normalized (self-overlaps are not far from 
> 1.0). This is
especially true for norm-conserving PP (by construction, the 
>
wavefunctions supposed to preserve norm), and, in slightly smaller extent,

> for ultra-soft pseudopotentials. For PAW wavefunctions the
trick is to 
> reconstruct full wavefunction from the projection,
so it is S|psi>. If i 
> remember it correctly, the
ortogonality will then be for <psi_i|S|psi_j> = 
> delta_ij.
However you can obtain S|psi> with pp.x as well as |psi>. 
>
Please anyone correct me if i'm wrong at some point. 
> 
>
Thank you, 
> Alexey 
> 
> - Original Message
- 
> 
From: naz...@iasbs.ac.ir 
> To: "PWSCF
Forum"  
> Sent: Tuesday, August
28, 2012 6:23:31 AM 
> Subject: [Pw_forum] kohen -sham orbitals
ortogonality and ortonormality 
> 
> 
> 
>

> Dear All, 
> 
> Would you please let me know if
the kohen -sham orbitals ,which are 
> obtained by pp.x, are
normalized, orthogonalized or orthonormalized? 
> 
>
Regards 
> Fariba Nazari 
> IASBS 
> -- 
>
This message has been scanned for viruses and 
> dangerous content
by MailScanner , and is 
> believed to be clean. 
>
___ 
> Pw_forum
mailing list 
> Pw_forum at pwscf.org 
>
http://www.democritos.it/mailman/listinfo/pw_forum 
> 
>
-- 
> Dr. Alexey V. Akimov 
> 
> Postdoctoral
Research Associate 
> Department of Chemistry 
>
University of Rochester 
> 
> aakimov at z.rochester.edu 
> ___ 
> Pw_forum
mailing list 
> Pw_forum at pwscf.org 
>
http://www.democritos.it/mailman/listinfo/pw_forum 
> 
>
-- 
> This message has been scanned for viruses and 
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> 


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[Pw_forum] kohen -sham orbitals ortogonality and ortonormality

[naz...@iasbs.ac.ir]

Dear All,

Would you please let me know if the kohen
-sham?orbitals ,which are obtained by pp.x,? are normalized,
orthogonalized or orthonormalized?

Regards
Fariba
Nazari
IASBS

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[Pw_forum] how to calculate and plot HOMO or LUMO isosurface

[naz...@iasbs.ac.ir]

?Experimental results show that the stable ground stat? of
oxygen molecule is triplet(2s+1=3).
> 
> On Jul 25, 2012,
at 12:20 , Franklin Zhan wrote: 
> 
>> since O2 is not
a magnetic system 
> 
> I beg your pardon? 
> 
>> > You seem not to be a chemist...:-) 
>> > The
ground state of an O2 molecule is a triplet one, with 7 up 
>>
valence electrons and 5 down. 
> 
> P. 
> --- 
> Paolo Giannozzi, Dept of Chemistry, 
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy 
>
Phone +39-0432-558216, fax +39-0432-558222 
> 
> 
> 
> 
>
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> 
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[Pw_forum] Kohn-Sham orbitals cube file, pp.x, output: 6

[naz...@iasbs.ac.ir]

?No, You mean in this case the kohen-sham orbitals is wriiten in cube
file??
?If I am right? how can I distinguish the
kohen-sham orbital for different state?
?thank you


> Have you specified plot_num=7? 
> 
> On
07/06/2012 01:38 PM, nazari at iasbs.ac.ir wrote: 
>> Dear All,

>> I wish to have a kohn-sham orbitals for different states in
cube 
>> format. In pp.x if the output format 6 is chosen the
cube file will 
>> be produced but the density is written in
cube format ( header of 
>> output: Cubfile created from PWScf
calculation, Total SCF Density). How 
>> can I obtain the
kohen-sham orbitals in cube file format. 
>> Regards 
>> Fariba Nazari 
>> IASBS 
>> 
>> 
>> 
>> 
>> > On Fri, Jun
29, 2012 at 11:14 AM,  wrote: 
>>
> 
>> >> Dear All, 
>> >> Would you
please let me know if it is possible that the kohn-Sham 
>>
>> orbitals is written in cube format. I mean I need the PSI(r) in
cube 
>> >> format not density. 
>> >>
regards 
>> >> Fariba Nazari 
>> >>
IASBS 
>> > 
>> > 
>> 
From
INPUT_PP.txt: 
>> >
+ 
>> > Variable: output_format 
>> > 
>>
> Type: INTEGER 
>> > Description: (ignored on 1D plot)

>> > 0 format suitable for gnuplot (1D) 
>> >
1 format suitable for contour.x (2D) 
>> > 2 format suitable
for plotrho (2D) 
>> > 3 format suitable for XCRYSDEN (2D or
user-supplied 
>> > 3D 
>> > region) 
>> > 4 format suitable for gOpenMol (3D) 
>> >
(formatted: convert to unformatted *.plt) 
>> > 5 format
suitable for XCRYSDEN (3D, using entire FFT 
>> > grid) 
>> > 6 format as gaussian cube file (3D) 
>> >
(can be read by many programs) 
>> >
+ 
>> > 
>> > 
>> > -- 
>>
> Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 
>> > phone: +33 (0)1 44275 084 / skype: paulatz 
>>
> www: http://www-int.impmc.upmc.fr/~paulatto/ 
>> >
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252
Paris 
>> C?dex 05 
>> > 
>>
> -- 
>> > This message has been scanned for viruses and

>> > dangerous content by MailScanner, and is 
>> > believed to be clean. 
>> > 
>>
> ___ 
>> >
Pw_forum mailing list 
>> > Pw_forum at pwscf.org 
>> > http://www.democritos.it/mailman/listinfo/pw_forum 
>> > 
>> 
>> -- 
>> This
message has been scanned for viruses and 
>> dangerous content
by *MailScanner* , and 
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>>
http://www.democritos.it/mailman/listinfo/pw_forum 
>> 
> 
> -- 
> Guido Fratesi 
> 
>
Dipartimento di Scienza dei Materiali 
> Universita` degli Studi
di Milano-Bicocca 
> via Cozzi 53, 20125 Milano, Italy 
>
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[Pw_forum] Kohn-Sham orbitals cube file, pp.x, output: 6

[naz...@iasbs.ac.ir]

Dear All,
I wish to have a kohn-sham orbitals for different states in
cube format.? In? pp.x if? the output format 6 is chosen
the cube file will be produced but? the density is written in cube
format ( header of output: Cubfile created from PWScf
calculation, Total SCF Density). How can I obtain the kohen-sham orbitals
in cube file format.
Regards
Fariba Nazari
IASBS




> On Fri, Jun 29, 2012 at 11:14 AM,
 wrote: 
> 
>> Dear All, 
>> Would you please let me know if it is possible that the
kohn-Sham 
>> orbitals is written in cube format. I mean I need
the PSI(r) in cube 
>> format?? not density. 
>> regards 
>> Fariba Nazari 
>> IASBS?

> 
> 

[Pw_forum] Kohn-Sham orbitals cube file, pp.x, output: 6

[naz...@iasbs.ac.ir]

Dear All,
?Would you please let me know if it is possible that
the kohn-Sham orbitals is written in cube format. I mean I need the PSI(r)
in cube format not density.
regards
Fariba Nazari
IASBS



> 
> Dear All, 
> I need to have a
cube file including the Kohn-Sham??? 
> orbitals???. How I can produce
it from the pwscf output. 
> Regards 
> Fariba Nazari 
> IASBS 
> 
> 
> 
> 
> 
> 
> 
> . 
> 
> -- 
> This
message has been scanned for viruses and 
> dangerous content by
MailScanner, and is 
> believed to be clean. 
> 
>
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[Pw_forum] Kohn-Sham orbitals cube file

[naz...@iasbs.ac.ir]

Dear All,
I need to have a cube file including the Kohn-Sham?
orbitals?. How I can produce it from the pwscf output.
Regards
Fariba Nazari
IASBS







.

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[Pw_forum] problem with bands.x ver. 4.3.1

[naz...@iasbs.ac.ir]

Dear All,
Please find in the attachment two band structures
for graphene. Two inputs for them are the same. The only difference is
?in the QES version. It seems that bands.x in QSE version 4.3.1 does
not work properly. But the plot with version 4.2 is the same as reported
plots for graphene in literature. 
Would you please let we know what
is the problem?

regards
Fariba Nazari
IASBS 


?


?

?

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[Pw_forum] Wrong value for elf

[naz...@iasbs.ac.ir]

Dear all,
I wish to look at the? electron localization
function for Au and Pt clusters. The obtained values are between 0-0.5
for? normconserving psp from Rappe group and abinit.?I have read
the comments in ?forum but the result is between 0.-0.5. Would you
please let me know if there exists any solution.
regards
Fariba
Nazari
IASBS

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[Pw_forum] phonon/reducing the number of normal modes

[naz...@iasbs.ac.ir]

Dear all,
Is it possible in phonon
calculation?frequency of?restricted number?of atoms in the system are
calculated?
regards
Fariba
Nazari
IASBS

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[Pw_forum] topological analysis(critic)

[naz...@iasbs.ac.ir]

Dear Eyvaz,
?I know the ciritic needs 2
files . one for charge density and the othe for structure and has the
following format. But I am not famileir with wien2k. How I can produce the
following file in pwscf. Some of the are clear but I don 't know for
exaple: MODE OF CALC=RELA
and symmetry in pwscf.
runwien.awk
lapw calculation, v.1.0.5
F?? LATTICE,NONEQUIV.ATOMS:? 1 225 Fm-3m
MODE OF CALC=RELA
? 6.787710? 6.787710? 6.787710 90.00
90.00 90.00
ATOM?? 1: X=0. Y=0.
Z=0.
? MULT= 1? ISPLIT= 2
Fe1???
NPT=? 781? R0=0.0001 RMT=?? 2.39000?? Z:26.00
LOCAL ROT
MATRIX:??? 1.000 0.000 0.000

0.000 1.000 0.000
 0.000
0.000 1.000
? 48? NUMBER OF SYMMETRY OPERATIONS
?1 0
0 0.
?0 1 0 0.
?0 0 1 0.
??
1
-1 0 0 0.
?0-1 0 0.
?0 0 1 0.
?? 2
-1 0 0 0.
?0 1 0 0.
?0 0-1
0.
?? 3
?1 0 0 0.
?0-1 0 0.
?0 0-1 0.
?? 4
?0 0 1 0.
?1 0 0
0.
?0 1 0 0.
?? 5
?0 0 1 0.
-1 0 0 0.
?0-1 0 0.
?? 6
?0 0-1
0.
-1 0 0 0.
?0 1 0 0.
?? 7
?0 0-1 0.
?1 0 0 0.
?0-1 0 0.
?? 48
regards
Fariba nazari
> Dear Nazari, 
> 
>> How I can start to produce an interface with QES 
> 
> It is quite simple and standard. 
> First,
understand how it works for WIEN2k, then implement it for QE. 
>

> Bests, 
> Eyvaz. 
> 
>
--- 
> Prof. Eyvaz Isaev, 
> Department of Physics, Chemistry, and
Biology (IFM), Linkoping University, 
> Sweden 
> 
> Theoretical Physics Department, Moscow State Institute of Steel
& Alloys, 
> Russia, 
> 
> isaev at ifm.liu.se,
eyvaz_isaev at yahoo.com 
> 
> 
> 
> 
>  
> 
From:
"nazari at iasbs.ac.ir"  
> To:
PWSCF Forum  
> Sent: Wed, December 22,
2010 2:31:41 PM 
> Subject: [Pw_forum] topological
analysis(critic) 
> 
> 
> Dear All,Critic is a
program for the topological analysis of electron 
> density 
> for solid state. How I can start to produce an interface with QES.
It has 
> interface with win2k. 
> regards 
>
Fariba Nazari 
> -- 
> This message has been scanned for
viruses and 
> dangerous content by MailScanner, and is 
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> 
> 
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> ___ 
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>
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[Pw_forum] Problem in Finding x.kpath file in pwtools

[naz...@iasbs.ac.ir]

?The exe fileis : 
?kpoints.x

regards
> Hello, 
> 
> Iam
Priyanka, recently started using pwscf 
>
version(QuantumEspesso-4.0.1) 
> I would like to generate the list
of k-points by using utility program 
> X.KPATH in PWTOOLS. 
> (Mentioned in 
>
http://www.tcd.ie/Physics/People/Claude.Ederer/teaching/PG5009/exercise3.pdf)

> 
> But I couldn't find any of such file in pwtools.Can
you 
> please suggest where can I find that 
> file or the
process to generate list of K-points of high symmetry lines. 
>

> 
> Regards, 
> Priyanka 
>
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> 
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[Pw_forum] band_structure_alloys

[naz...@iasbs.ac.ir]

Check the nbnd.
>
Hello all, I want to calculate band structure of Gax(In1-x)As, (x =0.25,

> 0.50, 0.75) for x =0.25 I have done it, but the others the
program don t 
> work, and it give us following result; 
>

> c_bands:2 eigenvalues not converged 
> 
>


> from cdiaghg : error# 91 
> diagonalization (ZHEGV*)
failed 
>


> 
> I have never run into like this problem. 
>

> What can I do, I don t know, If you help me it will be very
very good. 
> 
> Thanks a lot 
>
___

> 
> Bu e-posta, SA? CAWIS WebMail kullan?larak
g?nderilmi?tir : 
> http://www.mail.sakarya.edu.tr/ 
>
Sakarya ?niversitesi ile ilgili bilgi, haber ve duyurular i?in : 
> http://www.sakarya.edu.tr/ 
>
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> 
> 
>
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>
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> 
>
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[Pw_forum] Spin polarized calculation

[naz...@iasbs.ac.ir]

Dear All,
In Vasp there is two options
for doing spin polarized computations : ISPIN=2 which is done without any
restriction. And ISPIN=2 and NUPDOWAN=2 or 4. In the later casse? the spin
polarized caculation is done with imposing restriction on the number of
alpha and beta electrons. I wish two konw what are the equivalent
cases?for spin polarized calculation in ?PWSCF
?
Regards
Fariba Nazari
IASBS?

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[Pw_forum] SIGSEGV, segmentation fault occurred

[naz...@iasbs.ac.ir]

Dear All,

  I wish to run QE on REDHAT OS with:

  ifort 11.1.072, mkl -- 11.1.07,   and  Intel MPI 4.0,

  I faced withe the folloeing error:


  SIGSEGV, segmentation fault occurred,

  libmkl_mc.so   2ADA8953633E  Unknown

 I did search in forum but non of them work .
 Any suggesion

 regards
 Fariba Nazari
 Iasbs

[Pw_forum] add or remove electron energy

[naz...@iasbs.ac.ir]

>
 Please  study  about the definition of Ionization energy and Electron
affinity. You can find your answer.



> Dear All
> I add one electron to an isolated atom and the difference in
> E(n+1)-E(n)=-0.09 Ryd but when I remove an electron from this atom
> I got E(n)-E(n-1)=-0.349 Ryd.
> what is the reason for this difference? I think that this behavior is same
> for every system.
> Thanks a lot
> Ali Kazempour
> Physics Department, Isfahan University of Technology
> ___
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> http://www.democritos.it/mailman/listinfo/pw_forum
>

[Pw_forum] Format data/koint and band energy in nscf calculation/ koint and band energy in bands.dat

[naz...@iasbs.ac.ir]

 Dear All,

 I have a question about plotting band structure.

 The band structure for 48 atoms tio2 surface has many unusall jumps.For

 resolving this problem at first i have checked all the parameters. The

 parameters were similar to ones which is reported in articles and also in

 forum. But when I produce the dat file from ncsf.out file by direct

 transfer of data from nscf.out to dat file without running bands.x the

 band structure has normal appearance. Would you please let me know what

 is the corect format for band.dat file?

 Regards
 Fariba Nazari
 IASBS

[Pw_forum] Help me with the Band Structure Calculation

[naz...@iasbs.ac.ir]

Also
>
> You should change the k point set as follows:
> K_POINTS
>  5
>   -0.500  0.500  0.500  1
>   -0.495  0.495  0.495  1
>   -0.490  0.490  0.490  1
>   -0.485  0.485  0.485  1
>   -0.480  0.480  0.480  1
>

[Pw_forum] nspin=2/Band structure

[naz...@iasbs.ac.ir]

 Dear  Gabriele Sclauzero,

 Sorry for forgetting my name.

 You are wright but when I run spin polarized calculation along with

 occupation=fixed or tetrahedra for calculating bands.x after nscf

 calculation  the program stops with this error:
%%
 from bands : error # 1
 The bands code with constrained magnetization has not been tested
 %%

 Would you please let me know what is the problem?

 Regards
 Fariba Nazari
 IASBS

[Pw_forum] nspin=2/Band structure

[naz...@iasbs.ac.ir]

 Dear All,


  If a spin polarize calculation with fixed occupation is run how the band

   structure for majority and minority spin can be ploted?

  In the output data there exist k points and related energies for spin up

  and spin down.  Do the band structure can be ploted from these data?

[Pw_forum] Stop job/ Davidson diagonalization with overlap

[naz...@iasbs.ac.ir]

  Dear Paolo,

 At first I thought so. But at this moment I do not think so because

 I did calculation on 72 atoms rutile and 72 atoms anatas . the 72 atom

 anatas job with ecut 30 ry crash but rutile run.

 regards
 Fariba Nazari
 IASBS




> nazari at iasbs.ac.ir wrote:
>
>>  when I do scf or relax calculation  job starts the first iteration but
>>   stop immedietly.  with this line in output:
>>
>> iteration #  1 ecut=30.00 Ry beta=0.70
>>  Davidson diagonalization with overlap
>
> as a first guess I would say "out of memory"
>
> Paolo
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
> ___
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

[Pw_forum] Stop job/ Davidson diagonalization with overlap

[naz...@iasbs.ac.ir]

 Dear all,

 when I do scf or relax calculation  job starts the first iteration but

  stop immedietly.  with this line in output:

iteration #  1 ecut=30.00 Ry beta=0.70
 Davidson diagonalization with overlap

 any suggestion?

 regards
 Fariba nazari
 IASBS

[Pw_forum] scf-convergence

[naz...@iasbs.ac.ir]

 Dear All,

 I have upgrade os to  SUSE  11 and when i compile the
 pwscf 4 I face with the following error:
./configure  F90=ifort cc=icc MPIF90=ifort F77=ifort
checking build system type... x86_64-unknown-linux-gnu
checking architecture... amd64
checking for Fortran 77 compiler default output file name... configure:
error: Fortran 77 compiler cannot create executables
See `config.log' for more details.

  Would you please let me know how I can compile the program.
 Regards
 Fariba Nazari
 IASBS

[Pw_forum] undefined reference to mkl_serv_load_dll'/load_fun'

[naz...@iasbs.ac.ir]

 Thank you.

 But the  CVS version also has the same problem.
 recommendations in the corresponding posts also do not work.

 Regards



> Dear Fariba,
>
> espresso 3.2.3 is problematic with mkl 10.x series. Try searching the
> forums.
> Try CVS version or the recommendations in the corresponding posts.
>
> O. Baris Malcioglu
> METU Physics
> Ankara, Turkey
>
> On Tue, Mar 4, 2008 at 2:54 PM,   wrote:
>>
>>
>>   Dear All,
>>
>>   I wish to istall pwscf on new cor2-quad machine but I faced with the
>>
>>   following error.
>>  ./configure F77=mpiifort F90=mpiifort CC=mpiicc MPIF90=mpiifort
>>  LD=mpiifort VARIABLE=value LIBDIRS="-L/opt/intel/mkl/10.0.1.014/lib/32
>>  -L/opt/intel/cc/10.1.012/lib -L/opt/intel/fc/10.1.012/lib
>>  -L/opt/intel/mpi/3.1/lib"
>>
>>  /opt/intel/mkl/10.0.1.014/lib/32/libmkl_lapack.so: undefined reference
>> to
>>  `mkl_serv_load_fun'
>>  /opt/intel/mkl/10.0.1.014/lib/32/libmkl_lapack.so: undefined reference
>> to
>>  `mkl_serv_load_dll'
>>  make[1]: *** [pw.x] Error 1
>>  make[1]: Leaving directory `/root/espresso-3.2.3/PW'
>>  make: *** [pw] Error 2
>>
>>   I have searched on the mailing list and used the suggestion but it
>> dosnot
>>  work. Any suggestion?
>>
>>   Regards
>>   Fariba Nazari
>>   IASBS
>>
>>
>>
>>
>>
>>
>>  ___
>>  Pw_forum mailing list
>>  Pw_forum at pwscf.org
>>  http://www.democritos.it/mailman/listinfo/pw_forum
>>
> ___
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

[Pw_forum] undefined reference to mkl_serv_load_dll'/load_fun'

[naz...@iasbs.ac.ir]

 Dear All,

 I wish to istall pwscf on new cor2-quad machine but I faced with the

 following error.
./configure F77=mpiifort F90=mpiifort CC=mpiicc MPIF90=mpiifort
LD=mpiifort VARIABLE=value LIBDIRS="-L/opt/intel/mkl/10.0.1.014/lib/32
-L/opt/intel/cc/10.1.012/lib -L/opt/intel/fc/10.1.012/lib
-L/opt/intel/mpi/3.1/lib"

/opt/intel/mkl/10.0.1.014/lib/32/libmkl_lapack.so: undefined reference to
`mkl_serv_load_fun'
/opt/intel/mkl/10.0.1.014/lib/32/libmkl_lapack.so: undefined reference to
`mkl_serv_load_dll'
make[1]: *** [pw.x] Error 1
make[1]: Leaving directory `/root/espresso-3.2.3/PW'
make: *** [pw] Error 2

 I have searched on the mailing list and used the suggestion but it dosnot
work. Any suggestion?

 Regards
 Fariba Nazari
 IASBS

[Pw_forum] Installation problem on Intel i32 ubuntu

[naz...@iasbs.ac.ir]

> On Nov 26, 2007, at 21:47 , ZEYAD ALAHMED wrote:
>
>> [...] -lmkl_lapack -L/opt/intel/mkl/10.0.011/lib/32 -lmkl_ia32 -
>> lguide -lpthread -lfftw
>> /opt/intel/mkl/10.0.011/lib/32/libmkl_lapack.so: undefined
>> reference to `mkl_serv_load_fun'
>> /opt/intel/mkl/10.0.011/lib/32/libmkl_lapack.so: undefined
>> reference to `mkl_serv_load_dll'
>
> like states in the Lanczos chain, each new version of Intel software
> is orthogonal
> to all preceding versions. You might try Axel's advice for newer MKL:
>
> LDFLAGS=-i-static -openmp
> BLAS_LIBS= -L/opt/intel/mkl/10.0.011/lib/32 -lmkl_ia32
> (without -lguide -lpthread)
>
> If this doesn't work, please read the instructions on how to use your
> specific
> version of MKL (they should be included in the MKL library) and let
> us know
> what must be done so that we may try to update "configure"
>
> Paolo
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> I just add the follwing lines in .bashrc and the problem lik this

  is solved.
source /opt/intel/cc/10.0.026/bin/iccvars.sh
source /opt/intel/fc/10.0.026/bin/ifortvars.sh
source /opt/intel/idb/10.0.026/bin/idbvars.sh
LD_LIBRARY_PATH=/opt/intel/mkl/9.1.023/lib/32


 Regards
 Fariba Nazari

>
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>

[Pw_forum] Pseudo_Generation/unknown pseudo error

[naz...@iasbs.ac.ir]

>


> On Wed, November 21, 2007 10:12, nazari at iasbs.ac.ir wrote:
>>  Dear  Lorenzo Paulatto,
>>
>>  You are wright. I have also produced the potential before sending a
>> question. But when I wnat to do optimization by using this potential
>>  I face with the following error:
>>
>>  from read_pseudo_header : error # 1
>>  unknown pseudo type
>
> Ok, I will look at this. Anyway add .UPF at the end of the file_pseudo ps
> parameters, as  have stated in my previous message; this will force ld1 to
> use a different format for the file that should work around the problem.


 Thank you I add the .UPF and the program works.

 Regards
 Fariba Nazari
 IASBS
>
> --
> Lorenzo Paulatto
> +39 040 3787 511
> http://people.sissa.it/~paulatto/
>
>
> 
>   SISSA Webmail https://webmail.sissa.it/
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[Pw_forum] Pseudo_Generation/unknown pseudo error

[naz...@iasbs.ac.ir]

 Dear  Lorenzo Paulatto,

 You are wright. I have also produced the potential before sending a
question. But when I wnat to do optimization by using this potential
 I face with the following error:

 from read_pseudo_header : error # 1
 unknown pseudo type

 Regards
 Fariba Nazari
 IASBS

[Pw_forum] Pseudo_Generation/unknown pseudo error

[naz...@iasbs.ac.ir]

 Dear All,

 Here is the input
/

title='F',
zed=9.0,
rel=0,
beta=0.5,
rlderiv=2.0,
eminld=-4.0,
emaxld=4.0,
deld=0.02d0,
nld=4,
iswitch=3,
dft='BLYP',
 /
4
1S  1  0  2.0  1
2S  2  0  2.0  1
2P  2  1  5.0  1
3D  3  2 -1.0  1
 
   pseudotype=3,
   lloc=2,
   file_pseudopw='FBLYP.VAN_AK',
 /
5
2S  1  0  2.00  0.00  1.10  1.70
2S  1  0  0.00  0.05  1.10  1.70
2P  2  1  5.00  0.00  1.10  1.70
2P  2  1  0.00  0.05  1.10  1.70
3D  3  2 -2.00  0.15  1.50  1.50

regards
fariba nazari
IASBS

> On Tue, November 20, 2007 18:25, nazari at iasbs.ac.ir wrote:
>> I face with unknown pseudo potential error.
>
> There are many things that can go wrong; conflicting input directive may
> result in quite obscure error messages. Anyway if you provide the error
> message, or the input file, it is more likely than someone will be able to
> solve you problem.
>
> Another hint is to have a look in atomic_doc/pseudo_library/ where you can
> find many examples of working input files.
>
> goodbye
>
> --
> Lorenzo Paulatto
> +39 040 3787 511
> http://people.sissa.it/~paulatto/
>
>
> 
>   SISSA Webmail https://webmail.sissa.it/
>   Powered by SquirrelMail http://www.squirrelmail.org/
>
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>

[Pw_forum] Pseudo_Generation/unknown pseudo error

[naz...@iasbs.ac.ir]

 Dear All,

 I wish to generate a pseudo potential. I have used the instruction in
Metodi Numerici in struttura Elettronica. But when I applied the pseudo
potential
I face with unknown pseudo potential error. Also I did search in archive and
 find one answer but it doesn't work.
 Would you please let me know How I can use the result of step 1 and 2 of
the mentioned text for producing pseudo potential. Because I wrote my
input file for pseudo generation by comparing with oxygen input in
pseudo-gen  folder
and run f.in in this folder.
 Regards
 Fariba Nazari
 IASBS