date:20101101

[Pw_forum] odd # of electrons in primitive cell => metal ?

2010-11-01 Thread sonu kumar

Dear Prof. Eyvaz and Prasenjit,

Thank you for your reply.

###
>As you have an oxide it is not so surprising.  As an example I remember B1
NiO
>or FeO,You should apply,  at least,   LDA+U to get more correct bands (see
>/examples/example25). Yamboo or GW+Wannier might be another tools to fix
the
>problem.

I also want to do phonons calculationscan i use LDA+U or   Yamboo or
GW+Wannier
for this also.? or any other option?


Also from physics point of view if i have an odd no. of electrons in
primitive cell,
then my system should be metallic, but actually it insulator...why is it so?
.

 ###
>If your system has odd no. of electrons, you should do a spin
>polarized calculation with some smearing.

will try whether can i get insulating nature?



with kind regards,

-- 
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
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[Pw_forum] set_irr error during phonon calculation

2010-11-01 Thread Kun Yin

Hi, Eyvaz

I have modified "npert > 6" to "> 9" in set_irr.f90 file and
recompiled the ph.x program. The calculation runs without error
message any more.
Thank you!

Bests,
Kun

2010/11/1 Eyvaz Isaev :
> Hi,
>
> So, you got two different set of q-points with different symmetry.
> In fact, this is very famous error ?and you should find the solution if search
> QE forum archive).
>
> Just have a look at set_irr.f90, find line with "npert > 6" (line 192 in QE 
> 4.2)
> and then take more neprt (number of irreducible presentations). Do not forget
> recompile the phonon code.
>
> 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
>
>
>
> - Original Message 
> From: Kun Yin 
> To: pw_forum at pwscf.org
> Sent: Mon, November 1, 2010 4:01:46 AM
> Subject: [Pw_forum] set_irr error during phonon calculation
>
> Dear Users,
>
> I did two similar phonon runs after a same scf calculation. The only
> difference between the two phonon calculations is the dimension of
> q-point mesh.
>
> ? ?nq1=2,nq2=2,nq3=2 (in 1st ph.x run)
> ? ?nq1=2,nq2=2,nq3=1 (in 2nd ph.x run)
>
> The first calculation was successful to finish, while the second one
> met the following error and stopped.
>
> ? ?from set_irr: error# 2
> ? ?npert > 6
>
> This problem seems different from someone have asked before which
> could be solved by increasing max_irr_dim value in phcom.f90 file.
> Actually I didn't find max_irr_dim in this file in QE version 4.2
> which I used.
>
> Any suggestions or help will be appreciated.
>
> Kun Yin
> Nanjing University,China
>
> Input of scf run:
>
> 
> ? calculation ? ? ? ? ?= ?'scf',
> ? outdir ? ? ? ? ? ? ? = ?'/state/partition1/kyin',
> ? prefix ? ? ? ? ? ? ? = ?'qe',
> ? pseudo_dir ? ? ? ? ? = ?'/share/apps/qe_pseudo',
> ? restart_mode ? ? ? ? = ?'from_scratch',
> ? title ? ? ? ? ? ? ? ?= ?'qe',
> ? verbosity ? ? ? ? ? ?= ?'high',
> /
>
> 
> ? celldm(1) ? ? ? ? ? ?= ?1,
> ? ecutrho ? ? ? ? ? ? ?= ?400,
> ? ecutwfc ? ? ? ? ? ? ?= ?40,
> ? ibrav ? ? ? ? ? ? ? ?= ?0,
> ? nat ? ? ? ? ? ? ? ? ?= ?20,
> ? ntyp ? ? ? ? ? ? ? ? = ?3,
> ? nr1=60,nr2=60,nr3=90
> /
>
> 
> ? conv_thr ? ? ? ? ? ? = ?1.0d-9,
> ? mixing_mode ? ? ? ? ?= ?'plain',
> /
>
> ATOMIC_SPECIES
> ?Mg ? 24.305 ? Mg.pw91-np-van.UPF
> ?Si ? 28.0855 ? Si.pw91-n-van.UPF
> ?O ? 15.9994 ? O.pw91-van_ak.UPF
>
> K_POINTS automatic
> ?4 ? 4 ? 2 ? 0 ? 0 ? 0
>
> CELL_PARAMETERS (alat= ?1.)
> ? 7.646348501 ? 0.0 ? 0.0
> ? 0.0 ? 8.393090445 ? 0.0
> ? 0.0 ? 0.0 ?11.365238746
>
> ATOMIC_POSITIONS (crystal)
> Mg ? ? ? 0.533728470 ? 0.589922896 ? 0.25000
> Mg ? ? ? 0.466271530 ? 0.410077104 ? 0.75000
> Mg ? ? ? 0.033728470 ? 0.910077104 ? 0.75000
> Mg ? ? ? 0.966271530 ? 0.089922896 ? 0.25000
> Si ? ? ? 0.5 ? 0.0 ? 0.5
>
> Si ? ? ? 0.5 ? 0.0 ? 0.0
> Si ? ? ? 0.0 ? 0.5 ? 0.5
> Si ? ? ? 0.0 ? 0.5 ? 0.0
> O ? ? ? ?0.125931013 ? 0.465888786 ? 0.25000
> O ? ? ? ?0.874068987 ? 0.534111214 ? 0.75000
> O ? ? ? ?0.625931013 ? 0.034111214 ? 0.75000
> O ? ? ? ?0.374068987 ? 0.965888786 ? 0.25000
> O ? ? ? ?0.171733094 ? 0.187375245 ? 0.559982148
> O ? ? ? ?0.828266906 ? 0.812624755 ? 0.440017852
> O ? ? ? ?0.828266906 ? 0.812624755 ? 0.059982148
> O ? ? ? ?0.171733094 ? 0.187375245 ? 0.940017852
> O ? ? ? ?0.671733094 ? 0.312624755 ? 0.440017852
> O ? ? ? ?0.328266906 ? 0.687375245 ? 0.559982148
> O ? ? ? ?0.328266906 ? 0.687375245 ? 0.940017852
> O ? ? ? ?0.671733094 ? 0.312624755 ? 0.059982148
>
> Input of phonon run:
> Phonons
> 
> ?amass(1)=24.3050,
> ?amass(2)=28.0855,
> ?amass(3)=15.9994,
> ?prefix='qe',
> ?outdir='/state/partition1/kyin'
> ?fildyn='qe.dyn',
> ?tr2_ph=1.0d-14,
> ?ldisp=.true.
> ?nq1=2,nq2=2,nq3=2
> /
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

[Pw_forum] GDIS

2010-11-01 Thread Eduardo Ariel Menendez Proupin

Hi Koa,
I use GDIS to visualize and modify some structures, and to produce  images.
GDIS can read XYZ files, and a number of other formats, but not a format of
Quantum ESPRESSO. GDIS is the preferred interface of GULP and have
capabilities for other packages, like SIESTA. It would be nice to have, and
it may be easy to write, a script to transfom from and for PWSCF format. One
advantage for Debian and Ubuntu users is that it is included in the
distribution, hence apt-get install gdis, and it gets installs in your box.
If you do not use GULP, or SIESTA, or other supported code, you may live
without it. For my taste, the images of XCRYSDEN are prettier. GDIS has
certain capabilities to generate supercells and surfaces, what is call, a
builder. XCRYSDEN can do the same, but only if you also have CRYSTAL.


Regards

-- 


Eduardo Menendez
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
Phone: (56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/~emenendez

They did it!
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[Pw_forum] GDIS

2010-11-01 Thread B. Koa

  This is the link :

  http://www.pwscf.org/tools.php , and GDIS is one of the recommended
visualization softwares.


Dear QE Users
>
> I can not visualize input and output files of QE by GDIS which has been
> introduced in the TOOLS. Is there any trick ? or is it only useful to
> visualize some specific properties ?  Many Thanks
>
>
> --
> B. Koa
> NIT
>
>
> Dear B. Koa
>   what is GDIS and what is TOOLS ?
> Stefano de Gironcoli - SISSA and DEMOCRITOS
>
>
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[Pw_forum] odd # of electrons in primitive cell => metal ?

2010-11-01 Thread Prasenjit Ghosh

Dear Sonu,

QE is not predicting anything at all.at least for the input you
have given. The code is stopping with the error message.

If your system has odd no. of electrons, you should do a spin
polarized calculation with some smearing

You should uncomment the following lines in your input files

 ??? occupations = 'smearing',
 ??? degauss = 0.005D0,
 ??? smearing='gaussian',
 ??? nspin=2,

As for the question whether the calculations will predict your system
to be metallic or not depends on other factors, like you should test
the pseudopotentials you are increasing...moreover in DFT usually
band gaps are notoriously underestimated.so you may not get close
to the experimental valuehowever it should in principle predict
the correct trends

With regards,
Prasenjit

-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790

[Pw_forum] odd # of electrons in primitive cell => metal ?

2010-11-01 Thread Eyvaz Isaev

Hi, 

 From: sonu kumar <1009ukumar at gmail.com>
  
>I also want to do phonons calculationscan i use LDA+U 


No, not yet.  Hopefully, Matteo  can tell us more  about  this opportunity.

>or   Yamboo or GW+Wannier  for this also.? or any other option?


Neither Yamboo nor GW+Wannier can be used for phonon calculations. 

>Also from physics point of view if i have an odd no. of electrons in primitive 
>cell,
>then my system should be metallic, but actually it insulator...why is it so?


The reason is the Columb imteraction (repulsion)  between d-electrons.  There 
are some materials that should be metallic  from DFT view of point, but they 
are 
insulators (Mott insulators). 

>>If your system has odd no. of electrons, you should do a spin
>>polarized calculation with some smearing.

>will try whether can i get insulating nature?

Most likely, AFM  calculations.

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


  
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[Pw_forum] odd # of electrons in primitive cell => metal ?

2010-11-01 Thread sonu kumar

Dear all QE users,

My primitive unit cell contains odd # of electrons so it should be metallic.
QE code indicates the system to be metallic.

But experimentally it is an insulator with band gap ~1.2 eV.

why am i not able to get the insulating nature of the system?

IS there something wrong in the input file? or in DFT?


###
PARTs OF input n output file are:


calculation='scf', ! relax,scf,vc-relax
verbosity='high',
restart_mode='from_scratch',   ! 'from_scratch',
prefix='CuFeO2',
!wf_collect=.true.,
tstress=.true.,
tprnfor=.true.,
etot_conv_thr=1.0D-6,
forc_conv_thr=1.0D-5,

pseudo_dir = './pseudo',
outdir='./tmp',
 /


ibrav=5,celldm(1)=11.31,
celldm(4)=0.8718,

nat=  4,
ntyp= 3,

!nbnd=24,
ecutwfc=40,
ecutrho=400,

!occupations = 'smearing',
!degauss = 0.005D0,
!smearing='gaussian',
nspin=1,
 /


electron_maxstep=100,
mixing_mode='local-TF',
mixing_beta = 0.2,
conv_thr = 1.0d-12,
mixing_ndim=8,
diagonalization='cg',

 /


ATOMIC_SPECIES
Cu  0.0  Cu.pbe-n-van_ak.UPF
Fe  0.0  Fe.pbe-sp-van.UPF
O   0.0  O.pbe-rrkjus.UPF
.



!! Part of ouput file



%%
 from electrons : error # 1

 stopping ...
 charge is wrong: smearing is needed
 %%%

#


With Kind regards,

Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
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[Pw_forum] set_irr error during phonon calculation

2010-11-01 Thread Kun Yin

Dear Users,

I did two similar phonon runs after a same scf calculation. The only
difference between the two phonon calculations is the dimension of
q-point mesh.

nq1=2,nq2=2,nq3=2 (in 1st ph.x run)
nq1=2,nq2=2,nq3=1 (in 2nd ph.x run)

The first calculation was successful to finish, while the second one
met the following error and stopped.

from set_irr: error# 2
npert > 6

This problem seems different from someone have asked before which
could be solved by increasing max_irr_dim value in phcom.f90 file.
Actually I didn't find max_irr_dim in this file in QE version 4.2
which I used.

Any suggestions or help will be appreciated.

Kun Yin
Nanjing University,China

Input of scf run:

 
   calculation  =  'scf',
   outdir   =  '/state/partition1/kyin',
   prefix   =  'qe',
   pseudo_dir   =  '/share/apps/qe_pseudo',
   restart_mode =  'from_scratch',
   title=  'qe',
   verbosity=  'high',
 /

 
   celldm(1)=  1,
   ecutrho  =  400,
   ecutwfc  =  40,
   ibrav=  0,
   nat  =  20,
   ntyp =  3,
   nr1=60,nr2=60,nr3=90
 /

 
   conv_thr =  1.0d-9,
   mixing_mode  =  'plain',
 /

ATOMIC_SPECIES
  Mg   24.305   Mg.pw91-np-van.UPF
  Si   28.0855   Si.pw91-n-van.UPF
  O   15.9994   O.pw91-van_ak.UPF

K_POINTS automatic
  4   4   2   0   0   0

CELL_PARAMETERS (alat=  1.)
   7.646348501   0.0   0.0
   0.0   8.393090445   0.0
   0.0   0.0  11.365238746

ATOMIC_POSITIONS (crystal)
Mg   0.533728470   0.589922896   0.25000
Mg   0.466271530   0.410077104   0.75000
Mg   0.033728470   0.910077104   0.75000
Mg   0.966271530   0.089922896   0.25000
Si   0.5   0.0   0.5

Si   0.5   0.0   0.0
Si   0.0   0.5   0.5
Si   0.0   0.5   0.0
O0.125931013   0.465888786   0.25000
O0.874068987   0.534111214   0.75000
O0.625931013   0.034111214   0.75000
O0.374068987   0.965888786   0.25000
O0.171733094   0.187375245   0.559982148
O0.828266906   0.812624755   0.440017852
O0.828266906   0.812624755   0.059982148
O0.171733094   0.187375245   0.940017852
O0.671733094   0.312624755   0.440017852
O0.328266906   0.687375245   0.559982148
O0.328266906   0.687375245   0.940017852
O0.671733094   0.312624755   0.059982148

Input of phonon run:
Phonons
 
  amass(1)=24.3050,
  amass(2)=28.0855,
  amass(3)=15.9994,
  prefix='qe',
  outdir='/state/partition1/kyin'
  fildyn='qe.dyn',
  tr2_ph=1.0d-14,
  ldisp=.true.
  nq1=2,nq2=2,nq3=2
 /

[Pw_forum] odd # of electrons in primitive cell => metal ?

2010-11-01 Thread Eyvaz Isaev

Hi, 

As you have an oxide it is not so surprising.  As an example I remember B1 NiO 
or FeO. 

You should apply,  at least,   LDA+U to get more correct bands (see 
/examples/example25). Yamboo or GW+Wannier might be another tools to fix the 
problem.

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: sonu kumar <1009uku...@gmail.com>
To: pw_forum at pwscf.org
Sent: Mon, November 1, 2010 6:54:50 AM
Subject: [Pw_forum] odd # of electrons in primitive cell => metal ?

Dear all QE users,

My primitive unit cell contains odd # of electrons so it should be metallic.
QE code indicates the system to be metallic.

But experimentally it is an insulator with band gap ~1.2 eV.

why am i not able to get the insulating nature of the system?

IS there something wrong in the input file? or in DFT?


###
PARTs OF input n output file are:


calculation='scf', ! relax,scf,vc-relax
verbosity='high',
restart_mode='from_scratch',   ! 'from_scratch',
prefix='CuFeO2',
!wf_collect=.true., 
tstress=.true.,
tprnfor=.true.,
etot_conv_thr=1.0D-6,   
forc_conv_thr=1.0D-5,

pseudo_dir = './pseudo',
outdir='./tmp',
 /


ibrav=5,celldm(1)=11.31, 
celldm(4)=0.8718,

nat=  4,
ntyp= 3,

!nbnd=24,   
ecutwfc=40,  
ecutrho=400,

!occupations = 'smearing',   
!degauss = 0.005D0,
!smearing='gaussian',
nspin=1,  
 /


electron_maxstep=100, 
mixing_mode='local-TF', 
mixing_beta = 0.2,   
conv_thr = 1.0d-12,  
mixing_ndim=8,
diagonalization='cg',

 /


ATOMIC_SPECIES
Cu  0.0  Cu.pbe-n-van_ak.UPF
Fe  0.0  Fe.pbe-sp-van.UPF  
O   0.0  O.pbe-rrkjus.UPF
.



!! Part of ouput file   

 %%
 from electrons : error # 1

 stopping ...
 charge is wrong: smearing is needed
 %%%

#


With Kind regards,

Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology 
Delhi-110016, India
web:-http://www.iitd.ac.in/



  
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[Pw_forum] set_irr error during phonon calculation

2010-11-01 Thread Eyvaz Isaev

Hi, 

So, you got two different set of q-points with different symmetry. 
In fact, this is very famous error  and you should find the solution if search 
QE forum archive). 

Just have a look at set_irr.f90, find line with "npert > 6" (line 192 in QE 
4.2) 
and then take more neprt (number of irreducible presentations). Do not forget 
recompile the phonon code.

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



- Original Message 
From: Kun Yin 
To: pw_forum at pwscf.org
Sent: Mon, November 1, 2010 4:01:46 AM
Subject: [Pw_forum] set_irr error during phonon calculation

Dear Users,

I did two similar phonon runs after a same scf calculation. The only
difference between the two phonon calculations is the dimension of
q-point mesh.

nq1=2,nq2=2,nq3=2 (in 1st ph.x run)
nq1=2,nq2=2,nq3=1 (in 2nd ph.x run)

The first calculation was successful to finish, while the second one
met the following error and stopped.

from set_irr: error# 2
npert > 6

This problem seems different from someone have asked before which
could be solved by increasing max_irr_dim value in phcom.f90 file.
Actually I didn't find max_irr_dim in this file in QE version 4.2
which I used.

Any suggestions or help will be appreciated.

Kun Yin
Nanjing University,China

Input of scf run:


   calculation  =  'scf',
   outdir   =  '/state/partition1/kyin',
   prefix   =  'qe',
   pseudo_dir   =  '/share/apps/qe_pseudo',
   restart_mode =  'from_scratch',
   title=  'qe',
   verbosity=  'high',
/


   celldm(1)=  1,
   ecutrho  =  400,
   ecutwfc  =  40,
   ibrav=  0,
   nat  =  20,
   ntyp =  3,
   nr1=60,nr2=60,nr3=90
/


   conv_thr =  1.0d-9,
   mixing_mode  =  'plain',
/

ATOMIC_SPECIES
  Mg   24.305   Mg.pw91-np-van.UPF
  Si   28.0855   Si.pw91-n-van.UPF
  O   15.9994   O.pw91-van_ak.UPF

K_POINTS automatic
  4   4   2   0   0   0

CELL_PARAMETERS (alat=  1.)
   7.646348501   0.0   0.0
   0.0   8.393090445   0.0
   0.0   0.0  11.365238746

ATOMIC_POSITIONS (crystal)
Mg   0.533728470   0.589922896   0.25000
Mg   0.466271530   0.410077104   0.75000
Mg   0.033728470   0.910077104   0.75000
Mg   0.966271530   0.089922896   0.25000
Si   0.5   0.0   0.5

Si   0.5   0.0   0.0
Si   0.0   0.5   0.5
Si   0.0   0.5   0.0
O0.125931013   0.465888786   0.25000
O0.874068987   0.534111214   0.75000
O0.625931013   0.034111214   0.75000
O0.374068987   0.965888786   0.25000
O0.171733094   0.187375245   0.559982148
O0.828266906   0.812624755   0.440017852
O0.828266906   0.812624755   0.059982148
O0.171733094   0.187375245   0.940017852
O0.671733094   0.312624755   0.440017852
O0.328266906   0.687375245   0.559982148
O0.328266906   0.687375245   0.940017852
O0.671733094   0.312624755   0.059982148

Input of phonon run:
Phonons

  amass(1)=24.3050,
  amass(2)=28.0855,
  amass(3)=15.9994,
  prefix='qe',
  outdir='/state/partition1/kyin'
  fildyn='qe.dyn',
  tr2_ph=1.0d-14,
  ldisp=.true.
  nq1=2,nq2=2,nq3=2
/
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[Pw_forum] GDIS

2010-11-01 Thread B. Koa

Dear QE Users

I can not visualize input and output files of QE by GDIS which has been
introduced in the TOOLS. Is there any trick ? or is it only useful to
visualize some specific properties ?  Many Thanks


-- 
B. Koa
NIT
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[Pw_forum] odd # of electrons in primitive cell => metal ?

[Pw_forum] set_irr error during phonon calculation

[Pw_forum] GDIS

[Pw_forum] GDIS

[Pw_forum] odd # of electrons in primitive cell => metal ?

[Pw_forum] odd # of electrons in primitive cell => metal ?

[Pw_forum] odd # of electrons in primitive cell => metal ?

[Pw_forum] set_irr error during phonon calculation

[Pw_forum] odd # of electrons in primitive cell => metal ?

[Pw_forum] set_irr error during phonon calculation

[Pw_forum] GDIS

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