[Pw_forum] pw2casino.x

[mohaddeseh abbasnejad]

Dear Gabriele,

Thank you so much.
I have another question too.
If I use the simplest input file as follows,


prefix = 'silicon',
outdir = '/home/mohaddeseh/tmp/'
 /

 the output is as follows and doesn't contain any information
 about Geometry, G vectors and so on.

 Program POST-PROC v.4.1CVS starts ...
 Today is  9Feb2009 at 20:11:23

 Writing file pwfn.data for program CASINO
 Kinetic energy  3.01269703220284
 Local energy   -2.26291401756337
 Non-Local energy1.61122312220330
 Ewald energy   -8.34402473115134
 xc contribution-2.37920332238950
 hartree energy 0.525427024055568
 Total energy   -7.83679489264251

Would you please make a comment?

Best wishes,
Mohaddeseh

-- 


Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
E-Mail: m.abbasnejad at gmail.com
Website:  http://physics.ut.ac.ir


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[Pw_forum] pw2casino.x

[mohaddeseh abbasnejad]

Dear all,

I used the post-proceeding program pw2casino.x to deal with the input file
as follows,
but get the error result :

 
prefix = 'silicon',
outdir = '/home/mohaddeseh/tmp/'
filplot = 'density'
plot_num = 3
 /



 Program POST-PROC v.4.1CVS starts ...
 Today is  9Feb2009 at 19:47:28

 %%
 from pw2casino : error #19
 reading inputpp namelist
 %%

 stopping ...

 Would you please help me?
Thanks in advance.

Yours,
Mohaddeseh
-- 


Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
E-Mail: m.abbasnejad at gmail.com
Website:  http://physics.ut.ac.ir


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[Pw_forum] Phonon DOS

[Dai]

Dear Prof. Isaev, 
Would you please send me a copy of the code you mentioned, thanks.


2009-02-09 



Best regards,
Jun Dai

=
 Jun Dai
 Ph.D. Candidate,
 Hefei National Laboratory For Physical Sciences at the Microscale,
 University of Science and Technology of China,
 Hefei, Anhui, 230026,
 People's Republic of China
 Tel.: 86-551-3606428
 Fax.: 86-551-3602969
 E-mail: jdai3 at mail.ustc.edu.cn
= 



 Eyvaz Isaev 
? 2009-02-09  18:28:00 
 PWSCF Forum 
??? 
??? Re: [Pw_forum] Phonon DOS 
 
Dear Meghdad,
I will send you the code which does much more than you expected.
Bests,
Eyvaz.
---
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
--- On Mon, 2/9/09, meghdad saeedian  wrote:
> From: meghdad saeedian 
> Subject: [Pw_forum] Phonon DOS
> To: "PWscf" 
> Date: Monday, February 9, 2009, 10:45 AM
> Dear all
> 
> How can i separate PDOS (phonon DOS) to acoustical phonon
> dos and optical phonon dos?
> 
> Thanks in advance
> 
> Sincerely yours
> saeedian
> 
> 
> 
> 
>   ___
> 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
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[Pw_forum] pw2casino.x

[Gabriele Sclauzero]

mohaddeseh abbasnejad wrote:
> Dear Gabriele,
> 
> Thank you so much.
> I have another question too.
> If I use the simplest input file as follows,
> 
> 
> prefix = 'silicon',
> outdir = '/home/mohaddeseh/tmp/'
>  /
>  
>  the output is as follows and doesn't contain any information
>  about Geometry, G vectors and so on.

Why should it? Maybe it was not programmed in order to do that...
I guess that since pw2casino.x should read the restart files produced by pw.x 
(i.e. those 
in /home/mohaddeseh/tmp/silicon.save), you can get information about the 
geometry from the 
output of pw.x run which produced those restart files (or from the restart 
files 
themselves, which are not all human readable anyway).

GS


> 
>  Program POST-PROC v.4.1CVS starts ...
>  Today is  9Feb2009 at 20:11:23
> 
>  Writing file pwfn.data for program CASINO
>  Kinetic energy  3.01269703220284
>  Local energy   -2.26291401756337
>  Non-Local energy1.61122312220330
>  Ewald energy   -8.34402473115134
>  xc contribution-2.37920332238950
>  hartree energy 0.525427024055568
>  Total energy   -7.83679489264251
> 
> Would you please make a comment?
> 
> Best wishes,
> Mohaddeseh   
> 
> -- 
> 
> 
> Mohaddeseh Abbasnejad,
> Room No. 323, Department of Physics,
> University of Tehran, North Karegar Ave.,
> Tehran, P.O. Box: 14395-547- IRAN
> Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
> E-Mail: m.abbasnejad at gmail.com 
> Website:  http://physics.ut.ac.ir
> 
> 
> 
> 
> 
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
| skype: gurlonotturno |
o  o

[Pw_forum] pw2casino.x

[Paolo Giannozzi]

mohaddeseh abbasnejad wrote:

>  the output is as follows and doesn't contain any information
>  about Geometry, G vectors and so on.
> 
>  Program POST-PROC v.4.1CVS starts ...
>  Today is  9Feb2009 at 20:11:23
> 
>  Writing file pwfn.data for program CASINO

this is where the output is written: file pwfn.data
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] error in pwcond.x calculations

[Gabriele Sclauzero]

You're totally right, the basis set reduction does not actually reduce the 
basis in this 
particular case and with these values of ewind and epsproj (but basis reduction 
is not 
much effective in this kind of systems).

I think it's not safe to reduce ewind below 3.0, since it could lead to wrong 
complex band 
dispersions. I would suggest to try and encreasing eps_proj up to 1.d-5, which 
could help 
in reducing the basis set (however convergency with respect to these two 
parameters should 
be always checked, if not using the full basis).

GS

Manoj Srivastava wrote:
> Hey Erjun, Alexander, 
>  I have noticed one thing that is odd. For ewind =3, or any value of it
> less than 100, the code does basis reduction, which is not happening in
> this case. have a look at this-  
> ngper, shell number =   211   62
> ngper, n2d =   211  211
> 
> So, i think something is wrong with ewind. I would suggest trying some
> other values of ewind and see what happenes. 
> 
> Regards, 
> Manoj Srivastava
> Department of Physics 
> University of Florida
> 

-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
| skype: gurlonotturno |
o  o

[Pw_forum] error in pwcond.x calculations

[Gabriele Sclauzero]

ErJun Kan wrote:
> I will try different ibrav to see the difference.

As Alexander pointed you can even use monoclinic cells, of which the 
orthorombic cells 
should be a subset (with cos(ab)=0), if I'm not mistaken.

> 
>>> $
>>> !and the pwcond.x calculation part:
>>>  
>>> outdir='./',
>>> prefixl='gan',
>>> prefixs = 'gan'
>> Another problem could be here: why do you specify the same prefix for both 
>> left
> lead and 
>> scattering region? Are you sure you understood the meaning of those 
>> prefixes? If
> not, 
>> please try to read some documentation and if it's still not clear you can 
>> ask to
> this forum.
>  In my case, I will use the same leads, but with different scattering region. 

And so why do you specify the same prefix for both the left lead and the 
scatetring 
region??? (the right lead is assumed to be identical to the left one, in your 
input)
Please first have a look at the examples in the examples/ directory and try to 
practice 
with them (and understand the meaning of parameters and input keywords).


> The
> only ambiguous point is whether the leads can be a semiconductor or insulator?

In principle the leads should be metallic, I don't know if this formulation of 
ballistic 
transport makes sense with semiconductors or insulators.
In practice the transmission calculations should be feasible, but it makes no 
sense to use 
the same cell as both the lead AND the scattering region (which have 
conceptually 
different meanings!).
You should make clear to yourself what you want to calculate, first of all.

GS

> 
>>
> 
> =
>  Erjun Kan
>  Department of Chemistry, North Carolina State University
>  Raleigh, North Carolina, USA
>  E-mail: erjunkan at mail.ustc.edu.cn  or
>  ekan at ncsu.edu
> = 
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
| skype: gurlonotturno |
o  o

[Pw_forum] pw2casino.x

[Gabriele Sclauzero]

Very easy to understand, if you have a little knowledge of Fortran90: there was 
an error 
in reading the inputpp namelist!
It seems that this namelist includes only prefix and outdir keywords, as you 
can check at 
the beginning of the source file PP/pw2casino.f90.

   IMPLICIT NONE
   INTEGER :: ios

   NAMELIST / inputpp / prefix, outdir

   CALL start_postproc(nd_nmbr)

Regards

GS


mohaddeseh abbasnejad wrote:
> Dear all,
> 
> I used the post-proceeding program pw2casino.x to deal with the input 
> file as follows,
> but get the error result :
> 
>  
> prefix = 'silicon',
> outdir = '/home/mohaddeseh/tmp/'
> filplot = 'density'
> plot_num = 3
>  /
>  
> 
> 
>  Program POST-PROC v.4.1CVS starts ...
>  Today is  9Feb2009 at 19:47:28
> 
>  
> %%
>  from pw2casino : error #19
>  reading inputpp namelist
>  
> %%
> 
>  stopping ...
> 
>  Would you please help me?
> Thanks in advance.
> 
> Yours,
> Mohaddeseh
> -- 
> 
> 
> Mohaddeseh Abbasnejad,
> Room No. 323, Department of Physics,
> University of Tehran, North Karegar Ave.,
> Tehran, P.O. Box: 14395-547- IRAN
> Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
> E-Mail: m.abbasnejad at gmail.com 
> Website:  http://physics.ut.ac.ir
> 
> 
> 
> 
> 
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
| skype: gurlonotturno |
o  o

[Pw_forum] symmetry operations in PW

[Manoj Srivastava]

Dear PWSCF users and developers, 
 I was looking into the code where it calculates symmerty operations for
the group. Now the symmetry operations are defined as ' 90 deg rotation -
cart. axis [0,0,-1]', &  ' 90 deg rotation - cart. axis [0,0,1] 
I did not understand the point of defining rotation about z and -z
axis. Is this because of some numerical constraint? Also, there are
elements with 'theta' and '-theta' rotation in the same group. I was just
wondering the reason behind this. Any help will be appreciated.

Regards, 
Manoj Srivastava
Department of Physics
University of Florida 
Gainesville, FL, USA.

[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

[Gabriele Sclauzero]

nazari at iasbs.ac.ir wrote:
> 
> 
> 
>  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
>  %%

Looking into the code, I realized that this happens in spin-polarized 
calculations also if 
your treating your system as an insulator (which is dealt fixing the number of 
up and down 
electrons, thus the total magnetization). Actually I don't know if the bands 
program can 
be applied safely, but in alternative you can always use occupations='smearing' 
and 
specify a very small degauss (and also remember to turn on magnetization using 
starting_magnetization keyword, if your system is actually magnetic).

GS

> 
>  Would you please let me know what is the problem?
> 
>  Regards
>  Fariba Nazari
>  IASBS
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
| skype: gurlonotturno |
o  o

[Pw_forum] nspin=2/Band structure

[Gabriele Sclauzero]

nazari at iasbs.ac.ir wrote:
> 
> 
> 
>  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
>  %%

 From this output it seems like you're constraining magnetization, through the 
keyword

constrained_magnetization

As the error message says, the bands program has not been tested in this case, 
but you may 
want to try it anyway (at your risk: simply remove the corresponding call to 
errore 
subroutine in the PP/bands.f90 source file and recompile) and eventually 
report/fix bugs, 
if any.

If you're NOT using constrained_magnetization, then it should work smoothly, if 
it is not 
the case please send input and output files.

If using tethraedra, you should be careful, maybe some parts of the 
postprocessing codes 
do not support this option (though I'm not sure).

Regards

GS


> 
>  Would you please let me know what is the problem?
> 
>  Regards
>  Fariba Nazari
>  IASBS
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
| skype: gurlonotturno |
o  o

[Pw_forum] PWscf on YCGwin

[lzh-ming]

No problem.



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[Pw_forum] error in pwcond.x calculations

[Manoj Srivastava]

Hey Erjun, Alexander, 
 I have noticed one thing that is odd. For ewind =3, or any value of it
less than 100, the code does basis reduction, which is not happening in
this case. have a look at this-  
ngper, shell number =   211   62
ngper, n2d =   211  211

So, i think something is wrong with ewind. I would suggest trying some
other values of ewind and see what happenes. 

Regards, 
Manoj Srivastava
Department of Physics 
University of Florida

 On Tue, 10 Feb 2009, ErJun Kan wrote:

> Hi, Alexander,
> 
> Thank you!
> 
> I want to calculate the conductivity of GaN:Mn film.
> In my case, I has used the leads same as the scattering region. 
> Unfortunately, it does not work. 
> 
> Bests,
> Erjun Kan
> 
> =
>  Erjun Kan
>  Department of Chemistry, North Carolina State University
>  Raleigh, North Carolina, USA
>  E-mail: erjunkan at mail.ustc.edu.cn  or
>  ekan at ncsu.edu
> = 
> 
> 
> 
> In your mail:
> >From: Alexander Smogunov 
> >Reply-To: PWSCF Forum 
> >To: pw_forum at pwscf.org
> >Subject: Re: [Pw_forum] error in pwcond.x calculations
> >Date:Mon, 9 Feb 2009 09:21:30 +0100
> >
> >Dear ErJun Kan
> > What kind of system do you study?
> > For conductance calculation you should have two semi-infinite
> > left and right metallic leads connected by some scattering region
> > which should match PERFECTLY to the leads. What are the leads and the
> > scattering region in your case?
> > Regards,
> > Alexander
> 
> 
> 
> 
> >   
> > 
> > On Saturday 07 February 2009 20:45, ErJun Kan wrote:
> > > Dear all,
> > >
> > > I have reduced the size of cell, it still does not work.
> > > what is the problem? thank you.
> > > +++
> > > +++
> > > ! SCF calculation part:
> > > # self-consistent calculation
> > >  
> > > calculation='scf'
> > > restart_mode='from_scratch',
> > > pseudo_dir = './',
> > > outdir='./'
> > > prefix='gan'
> > >  /
> > >  
> > > ibrav = 0,
> > >   nat = 36
> > > ntyp= 3,
> > > ecutwfc = 15.0,
> > > nspin = 2
> > > starting_magnetization(1)=0.7
> > > occupations='smearing',
> > > smearing='gaussian',
> > > degauss=0.01
> > >  /
> > >  
> > >  diagonalization='$diago'
> > >  mixing_mode = 'plain'
> > >  electron_maxstep = 200
> > > conv_thr = 1.0e-8
> > > mixing_beta = 0.7
> > >  /
> > > ATOMIC_SPECIES
> > >  Mn 54.938 Mn.pbe-sp-van.UPF
> > >  Ga 69.72  Ga.pbe-nsp-van.UPF
> > >  N  14.00   N.pbe-van_ak.UPF
> > > ATOMIC_POSITIONS {angstrom}
> > > Mn 1.590000.0   -6.425908496
> > > Ga 4.770000.0   -6.425908496
> > > Ga 7.950000.0   -6.425908496
> > > Ga-0.00.0   -3.671947712
> > > Ga 3.180000.0   -3.671947712
> > > Ga 6.360000.0   -3.671947712
> > > Ga 1.590000.0   -0.917986928
> > > Ga 4.770000.0   -0.917986928
> > > Ga 7.950000.0   -0.917986928
> > > Ga-0.02.59150   -5.507921568
> > > Ga 3.180002.59150   -5.507921568
> > > Ga 6.360002.59150   -5.507921568
> > > Ga 1.590002.59150   -2.753960784
> > > Ga 4.770002.59150   -2.753960784
> > > Ga 7.950002.59150   -2.753960784
> > > Ga-0.02.591500.0
> > > Ga 3.180002.591500.0
> > > Ga 6.360002.591500.0
> > > N -0.04.542899554   -5.507921568
> > > N  3.180004.542899554   -5.507921568
> > > N  6.360004.542899554   -5.507921568
> > > N  1.590004.542899554   -2.753960784
> > > N  4.770004.542899554   -2.753960784
> > > N  7.950004.542899554   -2.753960784
> > > N -0.04.5428995540.0
> > > N  3.180004.5428995540.0
> > > N  6.360004.5428995540.0
> > > N  1.590001.951399554   -6.425908496
> > > N  4.770001.951399554   -6.425908496
> > > N  7.950001.951399554   -6.425908496
> > > N -0.01.951399554   -3.671947712
> > > N  3.180001.951399554   -3.671947712
> > > N  6.360001.951399554   -3.671947712
> > > N  1.590001.951399554   -0.917986928
> > > N  4.770001.951399554   -0.917986928
> > > N  7.950001.951399554   -0.917986928
> > > K_POINTS (automatic)
> > >  3 7 3 0 0 0
> > > CELL_PARAMETERS { cubic}
> > > 18.034   0.  0.
> > > 0.   9.7980  0.
> > > 0.   0. 15.6181
> > > +++
> > > +++
> > > SCF 

[Pw_forum] PWscf on YCGwin

[Nay Lin]

Dear all,

I am new to Pwscf. I managed to compile the latest package of pwscf with
GFORTRAN on Cygwin.

although i compiled it, Does anyone have problem running on the Cygwin
system?

regards
Richard
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[Pw_forum] scf calculation

[O. Baris Malcioglu]

Dear Mohaddeseh,

Although I can not help you with the exact reason why you are getting
this error, on a technical point of view,
the error message means that the beta functions (used in calculating
the norm) can not be read from the file you have created.

My first guess would be  that your assumption of "and converted it to
one appropriate for PWscf" might be wrong.

If you have prepared i.e. an USPP, a first starting point might be to
check in the PP file that the number of projectors and 
sections are consistent, meshes are consistent, etc.

Best,
 O. Baris Malcioglu
SISSA CM sector.

On Sat, Feb 7, 2009 at 3:13 PM, mohaddeseh abbasnejad
 wrote:
> Dear all,
>
> I want to do scf calculation for Ni. I used tabulated pseudopotential from
> CASINO
> and converted it to one appropriate for PWscf..
> As I run it, it gives me such an error:
>
>  Program PWSCF v.4.1CVS starts ...
>  Today is  7Feb2009 at 17:37:51
>
>  For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
>
>  Current dimensions of program pwscf are:
>  Max number of different atomic species (ntypx) = 10
>  Max number of k-points (npk) =  4
>  Max angular momentum in pseudopotentials (lmaxx) =  3
>
>  
> %%
>  from read_pseudo_nl : error # 1
>  Reading pseudo file (BETA)
>  
> %%
>
>  stopping ...
>
> Would you please help me?
>
> Thanks in advance.
>
> Mohaddeseh
>
>
> --
> 
>
> Mohaddeseh Abbasnejad,
> Room No. 323, Department of Physics,
> University of Tehran, End of North Karegar Ave.,
> Tehran, P.O. Box: 14395-547- IRAN
> Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
> E-Mail: m.abbasnejad at gmail.com
> Website:  http://physics.ut.ac.ir
>
> 
>
>
>
> ___
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>

[Pw_forum] ph.x error message

[Paolo Giannozzi]

Lex Kemper wrote:

>  from lint : error # 1
>  cannot locate  k point  xk

there are constraints on k-point grids that you can use.
See the README of example 7. Also note that allowed
grids must not break the symmetry of the material under
examination

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] error in pwcond.x calculations

[Alexander Smogunov]

On Monday 09 February 2009 08:59, Gabriele Sclauzero wrote:
> ErJun Kan wrote:
> > Dear all,
> >
> > I have reduced the size of cell, it still does not work.
> > what is the problem? thank you.
>
> I think that pwcond was not programmed in order to work with ibrav=0. Why
> don't you use an orthorhombic cell type? You should be able to specify
> atomic positions of your system also with that ibrav.
PWCOND should also work for ibrav=0 if the cell is MONOCLINIC... once again.
Regards, 
A.


>
> > $
> > !and the pwcond.x calculation part:
> >  
> > outdir='./',
> > prefixl='gan',
> > prefixs = 'gan'
>
> Another problem could be here: why do you specify the same prefix for both
> left lead and scattering region? Are you sure you understood the meaning of
> those prefixes? If not, please try to read some documentation and if it's
> still not clear you can ask to this forum.
>
> > tran_file='trans.gan1',
> > ikind=1,
> > iofspin = 2
> > energy0=2.95d0,
> > denergy=-0.1d0,
> > ewind=3.d0,
> > epsproj=1.d-6,
> > nz1 =6
> >  /
> > 1
> > 0.0  0.0  1.0
> >20
> > $$$
> > For electric conductivity calculations, the error signals:
> >
> >   k(1) = (   0.000   0.000), wk =   1.000
> >
> >  ngper, shell number =   211   62
> >  ngper, n2d =   211  211
> > Application 2036109 exit signals: Killed
> > Application 2036109 resources: utime 0, stime 0
> >
> > Becasue the number of atoms is small now, I do not think the problem is
> > caused by out of memory.
>
> Sorry, but wouldn't it be nice if you sign your posts and provide
> affiliation? (since this is the netiquette of this forum). Thanks!
>
> BTW, the name of Paolo is Paolo, not Palo...
>
> Gabriele

[Pw_forum] nspin=2/Band structure

[Gabriele Sclauzero]

Dear (?)

we would like to know your name and affiliation, if possible.

nazari at iasbs.ac.ir wrote:
> 
>  Dear All,
> 
> 
>   If a spin polarize calculation with fixed occupation is run how the band
> 
>structure for majority and minority spin can be ploted?

Yes of course it can. You can do a nscf run after the scf calculations has 
converged (if 
you want to plot bands on a set of k-points different from that use for the 
self-consistency) and then use the post-processing tools bands.x and plotband.x.
You can find many tutorials on that, goggling something like 'pwscf plot 
bands', or simply 
have a look to some examples in the example/ directory. It shouldn't be 
difficult to port 
that examples to your specific system.

> 
>   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?

You can even do this way, if you know a little bit of scripting with bash, awk 
or sed, but 
it would not be convenient in my opinion, since you already have the tools do 
do that in 
the QE distribution...


Bests,

GS

> 
> 
> 
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
| skype: gurlonotturno |
o  o

[Pw_forum] error in pwcond.x calculations

[Alexander Smogunov]

Dear ErJun Kan
What kind of system do you study?
For conductance calculation you should have two semi-infinite
left and right metallic leads connected by some scattering region
which should match PERFECTLY to the leads. What are the leads and the
scattering region in your case?
Regards,
Alexander
  

On Saturday 07 February 2009 20:45, ErJun Kan wrote:
> Dear all,
>
> I have reduced the size of cell, it still does not work.
> what is the problem? thank you.
> +++
> +++
> ! SCF calculation part:
> # self-consistent calculation
>  
> calculation='scf'
> restart_mode='from_scratch',
> pseudo_dir = './',
> outdir='./'
> prefix='gan'
>  /
>  
> ibrav = 0,
>   nat = 36
> ntyp= 3,
> ecutwfc = 15.0,
> nspin = 2
> starting_magnetization(1)=0.7
> occupations='smearing',
> smearing='gaussian',
> degauss=0.01
>  /
>  
>  diagonalization='$diago'
>  mixing_mode = 'plain'
>  electron_maxstep = 200
> conv_thr = 1.0e-8
> mixing_beta = 0.7
>  /
> ATOMIC_SPECIES
>  Mn 54.938 Mn.pbe-sp-van.UPF
>  Ga 69.72  Ga.pbe-nsp-van.UPF
>  N  14.00   N.pbe-van_ak.UPF
> ATOMIC_POSITIONS {angstrom}
> Mn 1.590000.0   -6.425908496
> Ga 4.770000.0   -6.425908496
> Ga 7.950000.0   -6.425908496
> Ga-0.00.0   -3.671947712
> Ga 3.180000.0   -3.671947712
> Ga 6.360000.0   -3.671947712
> Ga 1.590000.0   -0.917986928
> Ga 4.770000.0   -0.917986928
> Ga 7.950000.0   -0.917986928
> Ga-0.02.59150   -5.507921568
> Ga 3.180002.59150   -5.507921568
> Ga 6.360002.59150   -5.507921568
> Ga 1.590002.59150   -2.753960784
> Ga 4.770002.59150   -2.753960784
> Ga 7.950002.59150   -2.753960784
> Ga-0.02.591500.0
> Ga 3.180002.591500.0
> Ga 6.360002.591500.0
> N -0.04.542899554   -5.507921568
> N  3.180004.542899554   -5.507921568
> N  6.360004.542899554   -5.507921568
> N  1.590004.542899554   -2.753960784
> N  4.770004.542899554   -2.753960784
> N  7.950004.542899554   -2.753960784
> N -0.04.5428995540.0
> N  3.180004.5428995540.0
> N  6.360004.5428995540.0
> N  1.590001.951399554   -6.425908496
> N  4.770001.951399554   -6.425908496
> N  7.950001.951399554   -6.425908496
> N -0.01.951399554   -3.671947712
> N  3.180001.951399554   -3.671947712
> N  6.360001.951399554   -3.671947712
> N  1.590001.951399554   -0.917986928
> N  4.770001.951399554   -0.917986928
> N  7.950001.951399554   -0.917986928
> K_POINTS (automatic)
>  3 7 3 0 0 0
> CELL_PARAMETERS { cubic}
> 18.034   0.  0.
> 0.   9.7980  0.
> 0.   0. 15.6181
> +++
> +++
> SCF calculatons show no any problems, and the total energy
> is well converged.
>
> $
> !and the pwcond.x calculation part:
>  
> outdir='./',
> prefixl='gan',
> prefixs = 'gan'
> tran_file='trans.gan1',
> ikind=1,
> iofspin = 2
> energy0=2.95d0,
> denergy=-0.1d0,
> ewind=3.d0,
> epsproj=1.d-6,
> nz1 =6
>  /
> 1
> 0.0  0.0  1.0
>20
> $$$
> For electric conductivity calculations, the error signals:
>
>   k(1) = (   0.000   0.000), wk =   1.000
>
>  ngper, shell number =   211   62
>  ngper, n2d =   211  211
> Application 2036109 exit signals: Killed
> Application 2036109 resources: utime 0, stime 0
>
> Becasue the number of atoms is small now, I do not think the problem is
> caused by out of memory.
>
> In your mail:
> >From: Paolo Giannozzi 
> >Reply-To: PWSCF Forum 
> >To: ErJun Kan ,
>
> PWSCF Forum 
>
> >Subject: Re: [Pw_forum] error in pwcond.x calculations
> >Date:Fri, 06 Feb 2009 17:23:18 +0100
> >
> >ErJun Kan wrote:
> > > Application 1942431 exit codes: 139
> > > Application 1942431 exit signals: Killed
> >
> > out of memory?
> >
> > --
> > Paolo Giannozzi, Democritos and University of Udine, Italy
> > ___
> > 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] scf calculation -> Problems with pseudopotential converted from CASINO

[Gabriele Sclauzero]

Dear Mohaddeseh,

I think you should specify a more appropriate topic for your problem, so 
that you'll 
have more probability that someone which can solve the real issue will notice 
your mail.

Said that, all I can tell you while you wait for a more precise reply is that 
there was a 
problem while reading your pseudopotential (which is also what the error 
message tells 
you...). This means that the PP file you got from conversion has not been 
digested by 
pw.x. This may be due to many factors: the conversion failed, the file is 
corrupted...

You have to specify more details on your pseudo-conversion in order to be 
helped.

GS

mohaddeseh abbasnejad wrote:
> Dear all,
> 
> I want to do scf calculation for Ni. I used tabulated pseudopotential 
> from CASINO
> and converted it to one appropriate for PWscf..
> As I run it, it gives me such an error:
> 
>  Program PWSCF v.4.1CVS starts ...
>  Today is  7Feb2009 at 17:37:51
> 
>  For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
> 
>  Current dimensions of program pwscf are:
>  Max number of different atomic species (ntypx) = 10
>  Max number of k-points (npk) =  4
>  Max angular momentum in pseudopotentials (lmaxx) =  3
> 
>  
> %%
>  from read_pseudo_nl : error # 1
>  Reading pseudo file (BETA)
>  
> %%
> 
>  stopping ...
>  
> Would you please help me?
> 
> Thanks in advance.
> 
> Mohaddeseh
> 
> 
> -- 
> 
> 
> Mohaddeseh Abbasnejad,
> Room No. 323, Department of Physics,
> University of Tehran, End of North Karegar Ave.,
> Tehran, P.O. Box: 14395-547- IRAN
> Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
> E-Mail: m.abbasnejad at gmail.com 
> Website:  http://physics.ut.ac.ir
> 
> 
> 
> 
> 
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
| skype: gurlonotturno |
o  o

[Pw_forum] error in pwcond.x calculations

[Gabriele Sclauzero]

ErJun Kan wrote:
> Dear all, 
> 
> I have reduced the size of cell, it still does not work. 
> what is the problem? thank you.

I think that pwcond was not programmed in order to work with ibrav=0. Why don't 
you use an 
orthorhombic cell type? You should be able to specify atomic positions of your 
system also 
with that ibrav.

> $
> !and the pwcond.x calculation part:
>  
> outdir='./',
> prefixl='gan',
> prefixs = 'gan'

Another problem could be here: why do you specify the same prefix for both left 
lead and 
scattering region? Are you sure you understood the meaning of those prefixes? 
If not, 
please try to read some documentation and if it's still not clear you can ask 
to this forum.


> tran_file='trans.gan1',
> ikind=1,
> iofspin = 2
> energy0=2.95d0,
> denergy=-0.1d0,
> ewind=3.d0,
> epsproj=1.d-6,
> nz1 =6 
>  /
> 1
> 0.0  0.0  1.0
>20 
> $$$
> For electric conductivity calculations, the error signals:
> 
>   k(1) = (   0.000   0.000), wk =   1.000
> 
>  ngper, shell number =   211   62
>  ngper, n2d =   211  211
> Application 2036109 exit signals: Killed
> Application 2036109 resources: utime 0, stime 0
> 
> Becasue the number of atoms is small now, I do not think the problem is caused
> by out of memory.

Sorry, but wouldn't it be nice if you sign your posts and provide affiliation? 
(since this 
is the netiquette of this forum). Thanks!

BTW, the name of Paolo is Paolo, not Palo...

Gabriele



-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
| skype: gurlonotturno |
o  o

[Pw_forum] ph.x error message

[Lex Kemper]

Hello everyone,

I'm attempting to calculate the phonon DOS and a^2F(w) for a metallic
system. I've run an scf calculation, and was going through the steps (as
in example 7). Here is the elph.in file:

eph coupling for SNP

  outdir= './tmp'
  prefix= 'SNP'
  tr2_ph= 1.0d-10
  fildyn= 'SNP.dyn'
  fildvscf  = 'SNP.dv'
  trans = .true.
  elph  = .true.
  ldisp = .true.
  nq1 = 9
  nq2 = 9
  nq3 = 5
/


The error I get is, after the SCF steps:
 **
 electron-phonon interaction  ...


 %%
 from lint : error # 1
 cannot locate  k point  xk
 %%

 stopping ...


Could someone help me fix this problem?

Thanks,

Lex Kemper
Department of Physics
University of Florida

[Pw_forum] Phonon DOS

[Eyvaz Isaev]

Dear Meghdad,

I will send you the code which does much more than you expected.

Bests,
Eyvaz.

---
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


--- On Mon, 2/9/09, meghdad saeedian  wrote:

> From: meghdad saeedian 
> Subject: [Pw_forum] Phonon DOS
> To: "PWscf" 
> Date: Monday, February 9, 2009, 10:45 AM
> Dear all
> 
> How can i separate PDOS (phonon DOS) to acoustical phonon
> dos and optical phonon dos?
> 
> Thanks in advance
> 
> Sincerely yours
> saeedian
> 
> 
> 
> 
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