Re: [QE-users] occupation in biological molecules and band gap

[Sonu Kumar]

Hi, I would suggest the following link (from Prof. Marzari's site) for a
better understanding:

http://theossrv1.epfl.ch/Main/ElectronicTemperature

bests,
sonu


*With kind regards,*

*S Kumar |  Post Doc*
*ICReDD, JAPAN*
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Zero padding FFT

[Sonu Kumar]

>
> Hi users,
>
> For a given orbital, coefficients in g-space are defined up to 4*ecutwfc,
> a sphere. To get to the reciprocal space FFT grid, a box, do we place zeros
> everywhere else (outside the sphere but inside the FFT grid)?
>

Yes, see developer manual, section 6.1. Note the sphere is inscribed inside
the FFT grid.

*SKumar |  PhD.*

>
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] iotk error in conversion from binary to xml

[Sonu Kumar]

Thanks, Pietro for the information!!



*With kind regards,*

*S Kumar |  PhD.*


On Thu, Mar 12, 2020 at 6:01 PM Pietro Delugas  wrote:

> Dear Sonu Kumar
>
> Since version 6.3 the format of .dat files has changed and they are not
> compatible anymore with iotk.
>
> If you need to have the binary files in an exportable format you could
> recompile the program so that it uses the hdf5 format, see here
> <http://www.quantum-espresso.org/Doc/user_guide/node11.html#SECTION00034050>
> for more instructions
>
> I hope that helps
>
> Pietro
>
>
> On 12/03/20 05:45, Sonu Kumar wrote:
>
> Dear QE community,
>
> I am converting *.dat files in the *save directroes using the command:
> /home/code/q-e-qe-6.4.1/bin/iotk convert charge-density.dat
> charge-density.xml
>
> I am getting following error msg (I searched mailing list and found that
> earlier this command works:
> https://lists.quantum-espresso.org/pipermail/users/2010-February/015761.html
> )
>
> iotk: using /home/code/q-e-qe-6.4.1/bin/../bin/iotk.x executable
>
> 
> # FROM IOTK LIBRARY, VERSION 1.2.0
> # UNRECOVERABLE ERROR (ierr=1)
> # ERROR IN: iotk_tag_parse (iotk_misc.f90:999)
> # CVS Revision: 1.39
> # Wrong syntax in tag
> tag=�@W;�
> # ERROR IN: iotk_open_read (iotk_files.f90:639)
> # CVS Revision: 1.20
>
> 
>
> Any help will be appreciated.
>
>
>
> *With kind regards, *
>
> *S Kumar |  PhD. *
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list 
> users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] iotk error in conversion from binary to xml

[Sonu Kumar]

Dear QE community,

I am converting *.dat files in the *save directroes using the command:
/home/code/q-e-qe-6.4.1/bin/iotk convert charge-density.dat
charge-density.xml

I am getting following error msg (I searched mailing list and found that
earlier this command works:
https://lists.quantum-espresso.org/pipermail/users/2010-February/015761.html
)

iotk: using /home/code/q-e-qe-6.4.1/bin/../bin/iotk.x executable

# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_tag_parse (iotk_misc.f90:999)
# CVS Revision: 1.39
# Wrong syntax in tag
tag=�@W;�
# ERROR IN: iotk_open_read (iotk_files.f90:639)
# CVS Revision: 1.20


Any help will be appreciated.



*With kind regards,*

*S Kumar |  PhD.*
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Location of Fermi level in spin polarised XAS in xspectra

[Sonu Kumar]

Dear QE users and experts,

Xspecta assumes one common reference energy level to calculate the total
absorption cross-section in DFT+U calculations, which I can understand.

However, it separately calculates both spin channel contributions to the
absorption cross-section; does it take different reference levels to
calculate the absorption cross-sections for these channels? If not, could
you suggest some references to understand it or give hints?

With best regards,
kumar



*With kind regards,*

*S Kumar |  PhD.*
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Physical constants conversion inconsistency

[Sonu Kumar]

Thank you!
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Physical constants conversion inconsistency

[Sonu Kumar]

>
> Seriously: constants are from NIST 2006 so they are not "incorrect". In my
> opinion there is no point in adding more digits to the results (I would
> even reduce the number of digits in the total energy: the final ones are
> noisy anyway)
>

May be relative energies are fine within the code itself. But what happens,
if different parts of the code are using different constants, might be
serious (to what level, I am not sure).  For example, EPW code in
qe-distribution defines bohr radius = 0.52917721092d0 (applicable to other
constants as well) different from that in PW.

with kind regards,
Kumar
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Physical constants conversion inconsistency

[Sonu Kumar]

Thanks, Dr Cantele for your detailed reply. I fully agree with your
explanation, specific to the electronic eigenvalues and total energies.
But, I see some eigenvalues differ by 0.6 meV or less indicating these
might affect phonons/e-ph-interactions/magnetic-interactions/polarons and
similar subtle perturbations. To what extent quantitatively is an open
question?

With kind regards,
sonu
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Physical constants conversion inconsistency

[Sonu Kumar]

Dear QE developers,

I found that physical constant conversion factors are incorrect in the q-e
version 6.2 and 6.4.1. For example, Bohr to ang conversion factor is around
0.529177208591, while nist codata value (
https://physics.nist.gov/cgi-bin/cuu/Value?bohrrada0) is 5.291 772 109 03
e-11 m.  This error is introduced in data-file-schema.xml files as lattice
parameters are written in Bohr (provided input file contain lattice
parameters in angstrom units). This error might lead to other erroneous
physical quantities involving angstrom units.

Also, output file contains 'lattice parameter (alat)  =' values upto 4
decimal places; It will be better (in my opinion) to add more decimal
places so as to check conversions to angstrom units or so.

Looking into the constants.f90 files in Modules in the src directory, I
found the same. This is true for other constants mentioned in this file.

With kind regards, sonu



*With kind regards,*

*S Kumar |  PhD.*

*ICReDD*
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] energy calculation

[Sonu Kumar]

>
> The process gets terminated by itself. May be due to long time it takes.
> Can it be because of large cutoff and large kpoints?
>

Try taking small kinetic energy cutoff (ecut), charge density cutoff, and
less kpts; and see whether it proceeds to completion. Also, keep an eye on
RAM as suggested in the previous post.

bests, sonu
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] xml parser for data-file-schema.xml in qe

[Sonu Kumar]

Dear Pietro D. Delugas,

Thank you for your reply. It is quite helpful (I wrote a small parser for
getting atomic positions etc, but the mentioned implementation is very
extensive and should be used).

Regarding the error (maybe, it is a stupid mistake): I was testing the
examples in  "qeschema-master/tests" using "test_qeschema.py", where I got
the following error:

Traceback (most recent call last):
  File "test_qeschema.py", line 79, in 
import qeschema
  File
"~/.local/lib/python3.6/site-packages/qeschema-0.5.0-py3.6.egg/qeschema/__init__.py",
line 13, in 
from .documents import QeDocument, PwDocument, PhononDocument,
NebDocument, TdDocument, SpectrumDocument
  File
"~/.local/lib/python3.6/site-packages/qeschema-0.5.0-py3.6.egg/qeschema/documents.py",
line 13, in 
import xmlschema
  File
"~/.local/lib/python3.6/site-packages/xmlschema-0.9.30-py3.6.egg/xmlschema/__init__.py",
line 18, in 
from .validators.exceptions import (
  File
"~/.local/lib/python3.6/site-packages/xmlschema-0.9.30-py3.6.egg/xmlschema/validators/__init__.py",
line 15, in 
from .constraints import XsdSelector, XsdFieldSelector, XsdConstraint,
XsdKeyref, XsdKey, XsdUnique
  File
"~/.local/lib/python3.6/site-packages/xmlschema-0.9.30-py3.6.egg/xmlschema/validators/constraints.py",
line 40, in 
XsdConstraintXPathParser.end()
AttributeError: type object 'XsdConstraintXPathParser' has no attribute
'end'


bests,
S. Kumar
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] xml parser for data-file-schema.xml in qe

[Sonu Kumar]

Dear QE users,

Is there any xml parser for data-file-schema.xml in "prefix".save directory
of tmp directory?

I found qeschema (https://github.com/QEF/qeschema), but stuck by the
attribute errors of the object XsdConstraintXPathParser (AttributeError:
type object 'XsdConstraintXPathParser' has no attribute 'end')
Any suggestions for xml parser or the error would be appreciated.

best regards,
Kumar


*With kind regards,*

*S Kumar |  PhD.*
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] from pw_readfile : error # 1, error opening xml data file (too heavy task)

[Sonu Kumar]

Seems you are trying to restart your calculations. Searching a bit on
google or qe-archive might help you; please see this link:
https://lists.quantum-espresso.org/pipermail/users/2017-November/039771.html



*With kind regards,*

*S Kumar |  PhD.*
*ICReDD,*

*Hokkaido University, Japan*


On Fri, Oct 4, 2019 at 6:54 PM Maxim Arsentev  wrote:

> Dear Quantum ESPRESSO users and developers,
>
> When running my input with fhi pseudos from espresso database I got this
> error
>
>
>
>   
> %%
>   task # 0
>   from pw_readfile : error # 1
>   error opening xml data file
>
>   
> %%
>
> Do I have too many waves for my computer (reduce cutoff)? How to make
> this task converged?
>
> I attach the files
> https://cloud.mail.ru/public/2Dzt/5rjkGS12j
>
> Thank you
>
>
> Maxim Arsent'ev, Ph.D. (Chemistry)
> Laboratory of research of nanostructures
> Institute of Silicate Chemistry of RAS
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [Pw_forum] Phonon freqencies

[Sonu Kumar]

To know TO and LO modes, you have to
specify the direction in k-space along which you want to see the splitting.

Also, see the post
http://qe-forge.org/pipermail/pw_forum/2014-November/105682.html

bests,
sonu


On Thu, Aug 24, 2017 at 2:58 PM, Uttam Paliwal  wrote:

> Dear QE users
> I am computing phonon frequencies for BeS. I am attaching here the output
> file part
>
>
>
>  q = (0.0   0.0   0.0 )
>
>  ***
> ***
>  freq (1) =   0.105756 [THz] =   3.527650 [cm-1]
>  freq (2) =   0.105756 [THz] =   3.527650 [cm-1]
>  freq (3) =   0.105756 [THz] =   3.527650 [cm-1]
>  freq (4) =  16.460235 [THz] = 549.054328 [cm-1]
>  freq (5) =  16.460235 [THz] = 549.054328 [cm-1]
>  freq (6) =  16.460235 [THz] = 549.054328 [cm-1]
>  ***
> ***
>
>  Mode symmetry, T_d (-43m)  point group:
>
>  freq (  1 -  3) =  3.5  [cm-1]   --> T_2  G_15 P_4   I+R
>  freq (  4 -  6) =549.1  [cm-1]   --> T_2  G_15 P_4   I+R
>
>
> 
> **
> these are TO (Transverse Optical) or LO (Longitudinal Optical), how to
> know. please suggest
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] about Vanderbilt uspp

[Sonu Kumar]

I guess you can use the information given in the headers for different
cutoff radii used for pseudoization and number of angular momentum
components
used for a pseudoized state. For more information, see the documentation of
USPP.

bests, sonu


*===*
With kind regards,
Dr. S Kumar, Post doctoral fellow
Physical Sciences and Engineering  Divison,
IBN Sina Building, KAUST,
Thuwal, KSA
*===*

On Sun, Jul 23, 2017 at 2:51 PM, Yue-Wen Fang  wrote:

> Dear all,
>
> I downloaded the uspp-736.tar.gz, and got runatom.x through compiling in
> *SOURCE*. However, I found only few elements were included in the
> directory *WORK*, for example, the pseudopotential generation files for
> manganese (Mn) was not found. Do I need prepare the generation files by
> myself for Mn?
>
> On the other hand, when downloading the UPF files from the psudopotential
> library of Quantum Espresso, we usually see such a note "Generated by
> Vanderbilt code version 7.x.x". For instance, Mn.pbe-sp-van_mit.UPF
> 
>  could
> be found from the http://www.quantum-espresso.org/pseudopotentials/, and
> it was "Generated by Vanderbilt code version 7.3.6". I guess these
> pseudopotentials should also generated by the uspp-736.tar.gz or other
> similar code, where can I find the generation files? Could you give some
> comments? Thank you very much.
>
>
> Best wishes
> Yue-Wen Fang
> --
> 
> 
> Visiting academic, New York University Shanghai
> , China
> Phone: +86-18657193156 <186%205719%203156>
> Skype: Yue-Wen FANG
> Email: fyue...@gmail.com;  yf1...@nyu.edu
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] electron-phonon calculation

[Sonu Kumar]

Please see the link:
http://www.quantum-espresso.org/wp-content/uploads/Doc/ph_user_guide/node9.html
for your answer.

The e-ph calculations contain phonons calculations  to calculate
the coupling term consisting of electron k and phonon q vectors.

bests, sonu



*===*
With kind regards,
Dr. S Kumar, Post doctoral fellow
Physical Sciences and Engineering  Divison,
IBN Sina Building, KAUST,
Thuwal, KSA
*===*

On Mon, Jul 24, 2017 at 3:21 PM, Nadeem Natt  wrote:

> Hi
> Can I do electron-phonon calculation using ph.x in two steps as below.
> 1st calculating only phonon spectrum separately.
> 2nd calculation of electron-phonon using dynamical matrices of step 1.
> If yes then how what changes do I need to make in my ph.x input files?
>
> Thanks
> Nadeem, Muhammad
> Physics, SUngkyunkwan University, Suwon.
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Relax or vc-relax

[Sonu Kumar]

Relax will only relax your atomic positions, while vc-relax will relax
atomic positions
as well lattice parameters. Please read the documentation of pw.x for
detail.

bests, sonu


*===*
With kind regards,
Dr. S Kumar, Post doctoral fellow
Physical Sciences and Engineering  Divison,
IBN Sina Building, KAUST,
Thuwal, KSA
*===*

On Sun, Jul 23, 2017 at 10:36 PM, Rajesh 
wrote:

> Dear users
>
> Which option is better for geometry optimisation: relax or vc-relax.
> Please suggest I am new to quantum espresso.
>
> Thank you
>
> Rajesh
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] (no subject)

[Sonu Kumar]

Kindly, use appropriate subject for the post.


*===*
With kind regards,
Dr. S Kumar, Post doctoral fellow
Physical Sciences and Engineering  Divison,
IBN Sina Building, KAUST,
Thuwal, KSA
*===*

On Thu, Jul 20, 2017 at 9:46 AM, Rajesh  wrote:

> It will be better to run on 6
>
> On Thu, Jul 20, 2017 at 9:18 AM, Shishir Timilsena  > wrote:
>
>> suppose we have octa-core processor, can we run QE code as
>> mpirun -np 8 ..
>> or we have to use less no. of processors than we have for QE code like
>> mpirun -np 7
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Error by generating pseudopotential

[Sonu Kumar]

Hi,

Try the pslibrary by Prof. Andrea Dal Corso (
http://www.quantum-espresso.org/pseudopotentials/pslibrary/) for multiple
channel pseudopotentials.

best, sonu


*===*
With kind regards,
Dr. S Kumar, Post doctoral fellow
Physical Sciences and Engineering  Divison,
IBN Sina Building, KAUST,
Thuwal, KSA
*===*

On Sun, Jun 4, 2017 at 1:24 AM, Paolo Giannozzi 
wrote:

> That document only covers the simplest case: single-channel normconserving
>
> Paolo
>
> On Sat, Jun 3, 2017 at 8:37 PM, Ary Junior  wrote:
> > Hi,
> >
> > I guess you know the following document
> >
> > http://www.quantum-espresso.org/wp-content/uploads/Doc/pseudo-gen.pdf
> >
> > It was written by an expert. Read it carefully and try to run all the
> atomic
> > tests before go to the solid-state calculations with plane waves.
> >
> > Ary Ferreira
> >
> > FAPESP postdoctoral fellow
> > UFSCar - Brazil
> >
> >
> > On Sat, Jun 3, 2017 at 2:32 PM, Ricardo Afonso 
> wrote:
> >>
> >> I'm attaching the input and output. It looks everything worked out. I'm
> >> gonna run some tests.
> >>
> >> On 3 June 2017 at 14:24, Ricardo Afonso  wrote:
> >>>
> >>> I have tried the last option, which would be inserting lnc2paw = .true.
> >>> By what I've understood, that will construct a pseudopotential with
> norm
> >>> conserving. Is that right?
> >>>
> >>> Although I have got this error after trying this option.
> >>>
> >>>
> >>> 
> %%
> >>>  Error in routine run_pseudo (1):
> >>>  Errors in PS-KS equation
> >>>
> >>> 
> %%
> >>>
> >>> Any guess of what is going wrong now? I'm sorry but I'm not an expert
> on
> >>> generating pseudopotential.
> >>>
> >>> Thanks a lot.
> >>>
> >>> On 3 June 2017 at 11:11, Ary Junior  wrote:
> 
>  Hi,
> 
>  According to the source code 5.3.0, in the subroutine gener_pseudo
>  (atomic/src/gener_pseudo.f90), since you have lpaw = .true. and tm =
> .true.,
>  the PS-WF should be computed with the subroutine compute_phi_tm
>  (atomic/src/compute_phi_tm.f90). There is an input variable lnc2paw,
> which
>  is .false. by default. I think that it tells whether the PAW dataset
> is
>  generate from the NC PS-WF, but I think it's still not documented.
> This
>  issue has recently been discussed in this forum at
> 
>  https://www.mail-archive.com/pw_forum@pwscf.org/msg31248.html
> 
>  I think you can follow this thread or try to set lnc2paw = .true.. I
>  have never tried it.
> 
>  Ary Ferreira
> 
>  FAPESP postdoctoral fellow
>  UFSCar - Brazil
> 
> 
>  On Sat, Jun 3, 2017 at 10:00 AM, Ricardo Afonso  >
>  wrote:
> >
> > If I set the variable lpaw=.false. then I have a USPP, which I have
> not
> > tested yet. Could you explain why lpaw=.true. in this case brings me
> a zero
> > bmatrix?
> > Thanks a lot.
> >
> > On 2 June 2017 at 20:56, Ary Junior  wrote:
> >>
> >> Hi,
> >>
> >> Without any information about your USPP, I think that something is
> >> wrong with the B_ij matrix. Its inverse is necessary to construct
> the
> >> projectors. Look for the string "The bmat matrix" in your output
> file and
> >> check whether the matrix makes sense for you. What about the rcut,
> rcutus
> >> and reference energies of additional projectors?
> >>
> >> Ary Ferreira
> >>
> >> FAPESP postdoctoral fellow
> >> UFSCar - Brazil
> >>
> >>
> >> On Fri, Jun 2, 2017 at 10:14 AM, Ricardo Afonso <
> rica...@df.ufscar.br>
> >> wrote:
> >>>
> >>> Dear QE users,
> >>>
> >>> I have tried to generate a pseudo potential, fully relativistic,
> for
> >>> Co.
> >>> Unfortunately I got the following error, which might be a bug. Does
> >>> anyone know what could possibly be wrong?
> >>>
> >>>
> >>> 
> %%
> >>>  Error in routine invmat (1):
> >>>  error in DGETRF
> >>>
> >>> 
> %%
> >>>
> >>> Thank you all in advance.
> >>>
> >>> --
> >>> Ricardo Afonso
> >>> Student of Magnetism and Superconductivity Group
> >>> Federal University of Sao Carlos
> >>>
> >>> ___
> >>> Pw_forum mailing list
> >>> Pw_forum@pwscf.org
> >>> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >>
> >>
> >>
> >> --
> >> http://lattes.cnpq.br/8221674673413336
> >>
> >> ___
> >> Pw_forum mailing list
> >> Pw_forum@pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >
>

Re: [Pw_forum] phonons using finite difference approach with symmetry considerations using QE

[Sonu Kumar]

Thank you Prof. Nicola Marzari for more information.

With kind regards,
Kumar

​​
On Fri, Jul 8, 2016 at 1:59 PM, Nicola Marzari 
wrote:

>
>
> Dear Kumar,
>
>
> the only reason to use finite differences would be to work with
> an exchange correlation functional for which linear-response is
> not implemented - otherwise you should use the phonon code.
>
> I quickly looked at the PHON package mentioned below, but I can't
> understand if it has the non-analytic terms for insulators - does
> anyone know?
>
> PHONOPY (http://atztogo.github.io/phonopy/( does, and it might be the
> most active/supported code interfaced to pwscf.
>
> nicola
>
>
> On 08/07/2016 09:21, Lorenzo Paulatto wrote:
> > On Friday, July 8, 2016 9:20:27 AM CEST Sonu Kumar wrote:
> >> Dear QE users,
> >>
> >> Can the QE calculate phonons using finite difference approach exploiting
> >> the symmetry of a system?
> >
> > Dear Kumar,
> > the PHON package from Dario Alfé ca nbe interfaced with quantum
> espresso, it
> > takes a few hours to get started but it works very effectively.
> >
> > http://www.homepages.ucl.ac.uk/~ucfbdxa/phon/
> >
> > hth
> >
> >
>
> --
> --
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] phonons using finite difference approach with symmetry considerations using QE

[Sonu Kumar]

Dear Dr. L. Paulatto and Prof. P. Giannozzi,

Thank you for the reply and the information.

With regards,
Kumar
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] phonons using finite difference approach with symmetry considerations using QE

[Sonu Kumar]

Dear QE users,

Can the QE calculate phonons using finite difference approach exploiting
the symmetry of a system?

Regards,
Kumar


PS: hoping that the mail correctly finds it place.
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Regarding LA_TA modes

[Sonu Kumar]

?Hi,?


> I am sure that all transverse modes are degenerate.. That means no LA
mode along this direction

?Accidentally, ?
?your LA mode ?
?has same frequency as that of other mode at X point.?


?hope it helps.
sonu?
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140730/d0b36bbe/attachment.html
 

[Pw_forum] Fwd: generating PDOS is missing for some atoms

[Sonu Kumar]

Tonatiuh,

>If the pseudo does not contain the wavefunctions, then it will not do the
PDOS.

?Yes, you are right !!!  PDOS calculation needs projection of KS-eigen
states on a set of
ortho-normal basis (atomic states are taken as an approx. orthonormal
basis)?
?.

Good Luck !!?
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140729/7bbef804/attachment.html
 

[Pw_forum] Reg: Is Pseudopotential should be same for all elements?

[Sonu Kumar]

Yes, you can use the combination of ncpp  and uspp,
? but the kinetic energy cutoff = max{ecut_ncpp, ecut_uspp?
}??, and you know ecut _ncpp is large.?
? Accordingly, ecutrho has to be set.

regards,
SK?



On Wed, Feb 5, 2014 at 12:24 PM, Peram sreenivasa reddy <
peramsreenivas at gmail.com> wrote:

> Dear Pwscf users and developers,
>
>In Quantum espresso i can get the same type Norm-Conserving
> pseodopotentials for all the elements like case.pbe-mt_fhi.UPF. But in the
> case of ultra soft pseudo potentials it is different. For example if my
> system consist of Nb and Sn elements, i can get 
> Nb.pbe-nsp-van.UPFfor
>  Nb element and
> Sn.pbe-dn-rrkjus_psl.0.2.UPF,
> Sn.rel-pbe-dn-rrkjus_psl.0.2.UPFfor
>  Sn element. Different methods are used in developing these potentials.
>
>  Now my question is, can i use these potentials in my
> calculations?. If i use one NC and one ultrasoft what will happen?.
>
> Thank you in advance...
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140205/8ca8b3d2/attachment.html
 

[Pw_forum] QE gpu installation

[Sonu Kumar]

Dear Ben,

More appropriate place to discuss it is qe-gpu forum.

Here is the link to subscribe to it:
http://qe-forge.org/mailman/listinfo/q-e-gpgpu

Good Luck.

==
Sonu Kumar
Senior Reseach Fellow,
Physics Department,
Indian Institute of Technology, Delhi-110016, India
web: http://www.iitd.ac.in/
==


On Sat, Mar 23, 2013 at 8:25 AM, Ben Palmer  wrote:
> Hi Everyone,
>
> I was wondering if someone could point me the right way.  I'm trying to
> install the 5.0.2 gpu version.  I've used the default settings, but part
> way through the make process I get an error:
>
> make[1]: *** No rule to make target `fft_stick_cuda.o', needed by
> `libqemodgpu.a'.  Stop.
>
> I have tried searching for this, but haven't found anything yet.  I can
> provide more files/logs if needed.
>
> Thanks,
>
> Ben Palmer, Student @ University of Birmingham UK
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] PWscf & GPUs

[Sonu Kumar]

On Thu, Mar 14, 2013 at 8:16 PM, Ben Palmer  wrote:

> Hi everyone,
>
> Hi Ben,


>  Are there any limitations to the type of graphics card required, like a
> minimum compute capability version?
>

Yes !!

here are the requirements:
#  1 # Requirements

>> Strongly suggested:
- Intel compiler (versions above 11) or PGI compiler (tested up to 12.8)
- GNU GCC/GFORTRAN (version above 4.1 but lower than 4.6)
- NVIDIA cards (compute capability >= 2.0)
- CUDA 4.x OR CUDA 5.0
- MKL (version >=10.x) or ACML (>= 4.4.x, >= 5.x)
- python >= 2.4.x
- Quantum ESPRESSO 5.0.2[1,2]

>> Minimum:
- GNU GCC/GFORTRAN (version above 4.1 but lower than 4.6)
- NVIDIA cards (compute capability >= 1.3)
- CUDA 4.x OR CUDA 5.0
- python >= 2.4.x
- Quantum ESPRESSO 5.0.2

Good Luck !!

S.Kumar
IITD

> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20130314/e17a17cc/attachment.html
 

[Pw_forum] too many bands are not converged

[Sonu Kumar]

* *


On Fri, Mar 8, 2013 at 9:44 AM, Banafshe Noori  wrote:

> Dear all
> I have encountered with this error in relaxation of nanotubes.
> please guide me.
>
>  from c_bands : error # 1
>  too many bands are not converged.
>
>
>  the file of relax.inp is:
>
> &CONTROL
>title = 10.0cnt ,
>  calculation = 'relax' ,
> restart_mode = 'from_scratch' ,
>   outdir = '/home//tmp' ,
>   pseudo_dir = '/home//espresso-4.3.2/pseudo/' ,
>   prefix = cnt10
>nstep = 1000
>forc_conv_thr = 1.0d-5
>  tstress = .true. ,
>  tprnfor = .true.
>verbosity = 'high'
>  /
>  &SYSTEM
>ibrav = 4,
>celldm(1) = 45,
>celldm(3) = 0.1788941,
>  nat = 40,
> ntyp = 1,
>  ecutwfc = 50 ,
>  occupations = 'smearing' ,
>  degauss = 0.05 ,
> smearing = 'methfessel-paxton' ,
>  /
>  &ELECTRONS
>   conv_thr = 1.0d-12
>  /
>  &IONS
>ion_dynamics='bfgs'
>  /
> ATOMIC_SPECIES
> C   12.01078  C.pz-vbc.UPF
> ATOMIC_POSITIONS angstrom
> C3.927796042  -0.0   0.708057193
> C3.735609040   1.213758318   1.421947256
> C3.177835277   2.308778546   0.708050258
> C2.308774878   3.177668118   1.421952069
> C1.213765191   3.735351406   0.708056121
> C   -0.0   3.927607724   1.421941004
> C   -1.213765191   3.735351406   0.708056121
> C   -2.308774878   3.177668118   1.421952069
> C   -3.177835277   2.308778546   0.708050258
> C   -3.735609040   1.213758318   1.421947256
> C   -3.927796042   0.0   0.708057193
> C   -3.735609040  -1.213758318   1.421947256
> C   -3.177835277  -2.308778546   0.708050258
> C   -2.308774878  -3.177668118   1.421952069
> C   -1.213765191  -3.735351406   0.708056121
> C0.0  -3.927607724   1.421941004
> C1.213765191  -3.735351406   0.708056121
> C2.308774878  -3.177668118   1.421952069
> C3.177835277  -2.308778546   0.708050258
> C3.735609040  -1.213758318   1.421947256
> C3.735609040  -1.213758318  -1.421947256
> C3.177835277  -2.308778546  -0.708050258
> C2.308774878  -3.177668118  -1.421952069
> C1.213765191  -3.735351406  -0.708056121
> C0.0  -3.927607724  -1.421941004
> C   -1.213765191  -3.735351406  -0.708056121
> C   -2.308774878  -3.177668118  -1.421952069
> C   -3.177835277  -2.308778546  -0.708050258
> C   -3.735609040  -1.213758318  -1.421947256
> C   -3.927796042   0.0  -0.708057193
> C   -3.735609040   1.213758318  -1.421947256
> C   -3.177835277   2.308778546  -0.708050258
> C   -2.308774878   3.177668118  -1.421952069
> C   -1.213765191   3.735351406  -0.708056121
> C   -0.0   3.927607724  -1.421941004
> C1.213765191   3.735351406  -0.708056121
> C2.308774878   3.177668118  -1.421952069
> C3.177835277   2.308778546  -0.708050258
> C3.735609040   1.213758318  -1.421947256
> C3.927796042   0.0  -0.708057193
> K_POINTS automatic
>   1 1 7   1 1 1
>
>
> Hi B. Noori,

First set conv_thr = 1.0d-12 to small tolerance and see what happens?
If you fail, then set
Try diagonalization='cg'
Also see the documentation, here is link :
http://www.quantum-espresso.org/?page_id=362#5.6

Hope it helps.

Good luck !!
==
Sonu Kumar
Phd Student, Physics Department
Indian Institute of Technology, Delhi-110016, India
mail: 1009ukumar at gmail.com
web: http://www.iitd.ac.in/
==   **

> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20130308/26d883a9/attachment.html
 

[Pw_forum] troubleshooting cdiaghg-have checked faq

[Sonu Kumar]

On Tue, Jan 8, 2013 at 6:27 AM, vijaya subramanian wrote:

>
> ATOMIC_SPECIES
> C 12.011 C.pbe-van_bm.UPF
> F 18.998 F.pbe-n-van.UPF
> H 1.00794  H.pbe-van_bm.UPF
>

Hi Vijaya,

Better you try with your own generated PPs or from pseudo
library http://qe-forge.org/gf/project/pslibrary/

Good Luck.

======
Sonu Kumar
Senior Research Fellow,
Physics Department
Indian Institute of Technology, Delhi-110016, India
mail: 1009ukumar at gmail.com
web:-http://www.iitd.ac.in/
==
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20130108/987a1216/attachment.html
 

[Pw_forum] problem of the convergence in surface calculation of magnetic insulator

[Sonu Kumar]

To complete ...

> /
>> &electrons
>> conv_thr = 1e-7,
>> mixing_mode = 'plain'
>> mixing_beta=0.1,
>> /
>>
>> Also try  mixing_mode=local-TF  and range of mixing _beta values.

regards,
SK
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20121116/4d081185/attachment-0001.html
 

[Pw_forum] problem of the convergence in surface calculation of magnetic insulator

[Sonu Kumar]

On Fri, Nov 16, 2012 at 10:02 AM,  wrote:

Hi Okuno,

>
> &system
> ibrav=4
> celldm(1)=20.0
> celldm(3)=3.93844842285
> nat=64
> ntyp=4
> nbnd=320
> ecutwfc =50.0
> ecutrho = 500.0
> nspin = 2
> starting_magnetization(1) = 0.0
> starting_magnetization(2) = 3.0
> starting_magnetization(3) = -3.0
>
any reasonable guess with -1 < starting_magnetization(type of atom) < 1
and further checking with a range of values (with +/- magnetization) would
be much better to explore the different configurations.

> starting_magnetization(4) = 0.0
> degauss=0.01
> lda_plus_u = .TRUE.
> occupations='smearing'
> smearing='gauss'
> degauss=0.05
> Hubbard_U(2) = 5.0
> Hubbard_U(3) = 5.0
> /
> &electrons
> conv_thr = 1e-7,
> mixing_mode = 'plain'
> mixing_beta=0.1,
> /
>
> Sincerely,
>
> Yukihiro Okuno.
>

Good Luck !!

 Sonu Kumar
 Phd Student, Physics Department
 Indian Institute of Technology, Delhi-110016, India
 mail: 1009ukumar at gmail.com
 web:-http://www.iitd.ac.in/


>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20121116/49e5d081/attachment.html
 

[Pw_forum] Imaginary phonon frequency

[Sonu Kumar]

Hi,

Follow this link...
http://www.quantum-espresso.org/?page_id=366#7.3

Also, are you sure that nq1 = 4, nq2 = 4, nq3 = 1  span your IBZ ?

with regards,

==
Sonu Kumar
Phd Student, Physics Department
Indian Institute of Technology, Delhi-110016, India
mail: 1009ukumar at gmail.com
web:-http://www.iitd.ac.in/
==


On Mon, Nov 12, 2012 at 5:17 AM, Caloma Trumica  wrote:

> Dear All,
>
> I used nq1 = 4, nq2 = 4, nq3 = 1 to do a phonon calculation. The resulting
> inequivalent number of q points is 6.
>
> After a phonon calculation, all frequencies at these 6 points are real and
> reasonable.
>
> However, when I used these data to get a full phonon dispersion in the
> first BZ. I found that some q points have imaginary frequencies.
>
> Can someone tell me the possible reasons?
>
> Thank you.
>
> Andy
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20121112/4a6e2cec/attachment.html
 

[Pw_forum] scf_must_converge

[Sonu Kumar]

On Fri, Nov 2, 2012 at 3:09 PM, florence liu  wrote:

>  &control
> prefix='Ptsurface47',
> pseudo_dir= '(...)',
> outdir = '(...)',
> calculation='scf',
> forc_conv_thr=0.000389,
> tefield=.TRUE.,
> dipfield=.TRUE.,
>  /
>  &system
> ibrav=  0,  nat=  16, ntyp= 1,
> ecutwfc = 47, occupations='smearing', smearing='gaussian',

To add further
You are using only ecutwfc with default ecutrho=4*ecutwfc,
Set ecutrho somewhere between 8 -10 times of ecutwfc.

> degauss= 0.00367487
> edir=3,
> emaxpos=0.6,
> eopreg=0.1,
> input_dft='sla+pw+rpb+vdw1'
>  /
>  &electrons
>  electron_maxstep=100,
>  conv_thr=7.35D-8,
>  scf_must_converge=.false.
>  /
>  &ions
>  /
>  &cell
>  /
> CELL_PARAMETERS (angstrom)
> 5.721040130.0.
> 2.860520074.954566090.
> 0.0.   22.9590
> ATOMIC_SPECIES
>  Pt  196.966   Pt.revPBE-n-kjpaw.UPF

GOOD LUCK !!

Regards,
SKumar
IITD

[Pw_forum] Primitive unitcell

[Sonu Kumar]

On Wed, Oct 31, 2012 at 3:56 AM, David Furman  wrote:
>
> Dear users,
>
>
>
> I was reading the tutorial "From Wyckoff to Quantum Espresso" (can be found 
> in google) to make sure how to correctly
>
> write crystal input data. All examples seem to be using the primitive unit 
> cell atomic positions (rather than the conventional unit cell). Is this 
> actually so?
>
>
>
> My question is how can I know the primitive unit cell atomic positions ?


see the International Tables for Crystallography, vol 1 or vol 2.

>
> I only have conventional unit cell coordinates and 3 cell parameters for a 
> Pnma (62) crystal.

In this case your conventional cell is primitive unit cell as Pnma is space gp.

>
> Also, if I use the primitive unit cell coordinates, what value should I put 
> to celldm(1)-celldm(3) ? is it the original conventional cell one ?
>
>
>
> Many thanks,
>
> David Furman
>

Regards,

SKumar
IITD

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

[Pw_forum] Problem running calculations in version 5.0.1

[Sonu Kumar]

On Sat, Oct 20, 2012 at 2:06 PM, N H Joshi <
niharikaj at students.iiserpune.ac.in> wrote:

>
> &control
> calculation = 'relax'
> prefix='Ni',
>tprnfor = .true.
>pseudo_dir = '.',
> outdir='.'
>wf_collect=.true.
>   /
>  &system
> ibrav= 0,
> nat= 7, ntyp= 2,
>
you have two types ...or one type of atoms ?

>  ecutwfc =35
> ecutrho =360,
> occupations='smearing',
> smearing='mv',
>degauss=0.01,
> nspin=2
> starting_magnetization(1)=1.0
>
this is magnetization for one type of atom i.e. Ni.

> /
>  &electrons
>conv_thr =  1.0d-8
>mixing_beta = 0.2
>mixing_mode='local-TF'
> /
> &IONS
> /
> ATOMIC_SPECIES
>  Ni  58.6931 Ni.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS (angstrom)
> Ni   0.0   0.0   0.00   0   0
> Ni   2.779543930  -0.744776550   2.0347673800   0   0
> Ni   1.389771960  -0.372388280   4.0695347500   0   0
> Ni   0.0   0.0   6.045464932
> Ni   2.779543930  -0.744776550   8.022097250
> Ni   1.389771889  -0.372388192   9.991374018
>

if you have two types of atoms then specify two types of atoms..


regards,
Sonu
IITD

 K_POINTS {automatic}
> 12 12 1 1 1 1
> CELL_PARAMETERS {hexagonal}
> 3.33000   -3.33000  0.
> 4.54886459   1.218864589  0.
> 0.000.00   44.0
>
> Please tell me where I am doing wrong?
>
> -Niharika Joshi
>  Project student,
> Indian Institute of Science Education and Research, Pune.
>
>
>
>
>
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20121020/c668a18c/attachment-0001.html
 

[Pw_forum] urgent

[Sonu Kumar]

if URGENT..
try  pp at  http://qe-forge.org/gf/project/pslibrary/frs/

Also, i would suggest to read the literature/theory of
pseudo potentials and also a pp generation guide by Prof.
Paolo Giannozzi  contained in the QE distribution.

Good Luck  !!!

Sonu

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



On Mon, Oct 15, 2012 at 6:15 PM, Surabala Mishra
wrote:

>
> Dear Sir
>  I tried to create the pseudo potential file for Zn by running ld1.x
> Input file detail is given below.
>  &input
> atom='Zn'
> iswitch=3,
> rlderiv=2.50,
> eminld=-2.0,
> emaxld=2.0,
> deld=0.01d0,
> nld=3,
>
> rel=1,
> zed=30.0,
> config="[Ar] 3d10 4s2 4p0"
> dft='LDA',
>  /
>  &inputp
>lloc=1,
>pseudotype=1,
>file_pseudopw='Zn.pz-bhs.UPF',
>zval=4.0,
>  /
> 3
> 4S  1  0  2.00  0.00  2.50  2.50
> 3D  3  2  2.00  0.00  1.30  1.30
> 4P  2  1  0.00  0.00  2.50  2.50
>
>
>
> But I found the following error.
>
>
>  from ld1_setup : error # 2
>  mismatched all-electron/pseudo occupations
>  %%
>
>  stopping ...
>
>
> Kind the suggest me where is the mistake ?
>
>
> With regards
>
> Surabala
> --
> Surabala Mishra
> Ph.D Scholar
> Department of Physics
> N.I.T. Rourkela
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20121015/18ac18ef/attachment-0001.html
 

[Pw_forum] Error in routine cdiaghg S matrix not positive definite

[Sonu Kumar]

Thank you Prof. Stefano de Gironcoli for this information.

But, the confusion arose because there was not
"character" keyword corresponding to vander Waals
functional, like we have SLA, PZ, NOGX, NOGC  for
exchange, correlation terms etc.

with regards,
SK
==
S. Kumar
Phd Student,Physics Department
Indian Institute of Technology ,Delhi-110016, India
web:-http://www.iitd.ac.in/
==



On Tue, Sep 25, 2012 at 1:40 PM, Stefano de Gironcoli wrote:

>   (1 1 0 0 0) is fine, or at least consistent with SLA PZ
>  recently a new level of XC complexity has been added with the van der
> Waals explicitely non local functionals... if this term is absent the fifth
> digit is 0
>
> stefano
>
> On 09/25/2012 10:00 AM, Sonu Kumar wrote:
>
> Hi,
>
> In your output, i noticed
>
>  Exchange-correlation  =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
>
>   i think it should be (1100) not (11000)?
>
>
> regards,
> sk
> ==
> S. Kumar
> Phd Student,Physics Department
> Indian Institute of Technology ,Delhi-110016, India
> web:-http://www.iitd.ac.in/
> ==
>
>
>
>
> ___
> Pw_forum mailing listPw_forum at 
> pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20120925/22d9eedc/attachment-0001.htm
 

[Pw_forum] Error in routine cdiaghg S matrix not positive definite

[Sonu Kumar]

Hi,

In your output, i noticed

 Exchange-correlation  =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
>

i think it should be (1100) not (11000)?


regards,
sk
==
S. Kumar
Phd Student,Physics Department
Indian Institute of Technology ,Delhi-110016, India
web:-http://www.iitd.ac.in/
==
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20120925/509d99ff/attachment.htm
 

[Pw_forum] SYMMETRY REFERENCE

[Sonu Kumar]

Hi Caloma,

A good for group theory is :

Space groups for solid state scientists,
by Gerald Burns, Anthony Michael Glazer.

good luck

regards,
sonu

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



On Sat, Sep 22, 2012 at 2:11 AM, Caloma Trumica  wrote:

> Dear All,
>
> I found it is difficult to understand some routine like "set_irr", which
> shows how to obtain the irreducible representations involved in phonon
> calculations.
>
> Could you please recommend some textbook or references related with the
> crystal symmetry.
>
> Thank you very much!
>
> Caloma
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20120922/ef2d5717/attachment.htm
 

[Pw_forum] Hirshfeld Charges

[Sonu Kumar]

>
> Hi All,
>

Hi Gulcin,

>
> I want to calculate Hirshfeld on each carbon and lithium for
> graphene-lithium system to be able to analyze the charge transfer from
> lithium to graphene.
>
> you can find the lowdin charges associated with each atom using processing
code, projwfc.x after scf and nscf calculations in QE package..

hope it helps.

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



> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20120801/dd2eb08c/attachment.htm
 

[Pw_forum] negative dr2

[Sonu Kumar]

Dear all QE users and developers,

While using PAW pseudopotential, i got the error "NEGATIVE dr2".

Commenting out the line (used to check the error in energy in scf cycle )
as suggested in
http://www.democritos.it/pipermail/pw_forum/2011-July/021150.html, i got
the convergence.

Is it a trustworthy/robust solution to avoid the error ?
or do i have to generate new PAW potential to correctly represent the core
region density?

With Regards,
sonu

==
Sonu Kumar
Phd Student,Physics Department
Indian Institute of Technology ,Delhi-110016, India
web:-http://www.iitd.ac.in/
==
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20120711/a26c9bf3/attachment.htm
 

[Pw_forum] [***SPAM*** Score/Req: 10.00/5.0] Re: (no subject)

[Sonu Kumar]

I am sorry for asking the question at inappropriate/unsuitable thread.





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



On Mon, Jul 2, 2012 at 8:26 PM, Guido Fratesi wrote:

> Dear Sonu,
> the thread was about the local density of states, not the ELF.
> Guido
>
> On 07/02/2012 03:12 PM, Sonu Kumar wrote:
> > Dear all QE users and Prof. Guido Fratesi,
> >
> > I have a doubt...
> > Electron localization function calculations does not make
> > much sense when using ultra-soft pseudopotentials.
> >
> > Is it true? although USPP takes into account the charge removal due
> > to smoothness of pseudo states  by adding augmentation charges.
> >
> > regards,
> > sonu
> >
> > ==
> > Sonu Kumar
> > Phd Student,Physics Department
> > Indian Institute of Technology ,Delhi-110016, India
> > web:-http://www.iitd.ac.in/
> > ==
> >
> >
> >
> > On Mon, Jul 2, 2012 at 6:16 PM, Yavar Taghipour Azar
> > mailto:ytaghipour at aeoi.org.ir>> wrote:
> >
> > Dear Guido,
> > thanks for your consideration and good comments
> >
> > -Original Message-
> > From: Guido Fratesi  > <mailto:fratesi at mater.unimib.it>>
> > To: pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>
> > Date: Mon, 02 Jul 2012 14:39:11 +0200
> > Subject: [***SPAM*** Score/Req: 10.00/5.0] Re: [Pw_forum] (no
> > subject)
> >
> > Dear Yavar,
> >
> > you are going to miss the contribution of the augmentation
> > charge to the
> > |psi|^2. That is not important if you are interested in spacial
> > regions
> > far from any atom (small or zero overlap with the augmentation
> > spheres);
> > that might instead be important if you want a quantitative
> > analysis in
> > the atomic region. For the latter, however, the analysis of the
> > atom-projected DOS could be much more useful (or you could
> > implement
> > augmentation charge contributions).
> >
> > PS please write to the list only, not to personal addresses.
> >
> > Guido
> >
> >
> > On 07/02/2012 02:26 PM, Yavar Taghipour Azar wrote:
> >  >
> >  > Dear QE users
> >  >
> >  > I want to divide my case to some boxes and analyze local dos
> > for them;
> >  > especially, I want to investigate contribution of different
> > parts of cell
> >  > near the band edges.
> >  > I have used Ultra-soft Pseudopotentials in my calculations.
> > By considering
> >  > that augmentation charge contribution is not included in
> > local dos
> >  > calculations, is that led to losing some information about
> > electronic
> >  > structure?
> >  >
> >  > Thanks in advance.
> >  >
> >  >
> >  > ---
> >  > Yavar Taghipour Azar
> >  > PhD Student
> >  > Physics Group, AEOI
> >  > Tehran-Iran
> >  >
> >  > Email: ytaghipour at aeoi.org.ir <mailto:ytaghipour at 
> > aeoi.org.ir>
> >  >
> >
>  40aeoi.org.ir
> > <http://40aeoi.org.ir>','Compose',800,600,'yes');>
> >  > Phone: +98 (0) 21 82064556
> >  > ---
> >  >
> >  >
> >  > ___
> >  > Pw_forum mailing list
> >  > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> >  > 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
> > ___
> > Pw_forum mailing list
> >

[Pw_forum] [***SPAM*** Score/Req: 10.00/5.0] Re: (no subject)

[Sonu Kumar]

Dear all QE users and Prof. Guido Fratesi,

I have a doubt...
Electron localization function calculations does not make
much sense when using ultra-soft pseudopotentials.

Is it true? although USPP takes into account the charge removal due
to smoothness of pseudo states  by adding augmentation charges.

regards,
sonu

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



On Mon, Jul 2, 2012 at 6:16 PM, Yavar Taghipour Azar  wrote:

>  Dear Guido,
>
> thanks for your consideration and good comments
>
>
>
>
> -Original Message-
> From: Guido Fratesi 
> To: pw_forum at pwscf.org
> Date: Mon, 02 Jul 2012 14:39:11 +0200
> Subject: [***SPAM*** Score/Req: 10.00/5.0] Re: [Pw_forum] (no subject)
>
> Dear Yavar,
>
> you are going to miss the contribution of the augmentation charge to the
> |psi|^2. That is not important if you are interested in spacial regions
> far from any atom (small or zero overlap with the augmentation spheres);
> that might instead be important if you want a quantitative analysis in
> the atomic region. For the latter, however, the analysis of the
> atom-projected DOS could be much more useful (or you could implement
> augmentation charge contributions).
>
> PS please write to the list only, not to personal addresses.
>
> Guido
>
>
> On 07/02/2012 02:26 PM, Yavar Taghipour Azar wrote:
> >
> > Dear QE users
> >
> > I want to divide my case to some boxes and analyze local dos for them;
> > especially, I want to investigate contribution of different parts of cell
> > near the band edges.
> > I have used Ultra-soft Pseudopotentials in my calculations. By
> considering
> > that augmentation charge contribution is not included in local dos
> > calculations, is that led to losing some information about electronic
> > structure?
> >
> > Thanks in advance.
> >
> >
> > ---
> > Yavar Taghipour Azar
> > PhD Student
> > Physics Group, AEOI
> > Tehran-Iran
> >
> > Email: ytaghipour at aeoi.org.ir
> >
>  40aeoi.org.ir','Compose',800,600,'yes');>
> > Phone: +98 (0) 21 82064556
> > ---
> >
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > 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
> ___
> 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
>
>
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20120702/d7a84331/attachment.htm
 

[Pw_forum] SCF Correction Too Large ...

[Sonu Kumar]

Hi all,

please see this link.
http://www.democritos.it/pipermail/pw_forum/2011-December/022879.html

hope, it helps.

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


On 06/22/2012 12:59 AM, Vic Bermudez wrote:
> >   Here is my question. When I further reduce the threshold to 10^-8
> I get
> > essentially the same energy (-19483.4930127352 Ry) as for 10^-7, but I
> still
> > get messages about the correction being too large. Upon convergence (at a
> > 10^-8 SCF threshold) the message gives: Total force = 0.001688
> Total
> > SCF correction = 0.000449
> >   If I'm getting nearly-identical final energies for SCF thresholds
> of 10^-7
> > and 10^-8, is there really still a problem at 10^-8 ?
> >   Thank you in advance for your help and advice.
> >
> > Best Wishes,
> > Vic Bermudez
> >
> > Victor M. Bermudez
> > Code 6876
> > U.S. Naval Research Laboratory
> > 4555 Overlook Ave., S.W.
> > Washington, DC 20375-5347
> >
> >Phone: 202-767-6728
> >FAX: 202-767-1165
> >E-mail: victor.bermudez at nrl.navy.mil
>
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20120622/493abc5a/attachment.htm
 

[Pw_forum] download MD Slides from QE website?

[Sonu Kumar]

Thank you very much Prof. Paolo Giannozzi.

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



On Mon, Apr 30, 2012 at 6:38 PM, Paolo Giannozzi wrote:

>
> On Apr 30, 2012, at 14:52 , Sonu Kumar wrote:
>
>  I am unable to get the following slides from QE website [...]
>> http://www.quantum-espresso.**org/wiki/images/f/fd/Galli_**072809.pdf<http://www.quantum-espresso.org/wiki/images/f/fd/Galli_072809.pdf>
>> http://www.quantum-espresso.**org/wiki/images/6/69/Gygi_**ICMR2009.pdf<http://www.quantum-espresso.org/wiki/images/6/69/Gygi_ICMR2009.pdf>
>>
>
> for the time being, please replace "www.quantum-espresso.org"
> with "testwp.qe-forge.it". Some files have yet to be moved to their
> new location
>
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20120430/6a09e9bd/attachment.htm
 

[Pw_forum] download MD Slides from QE website?

[Sonu Kumar]

Dear all,

I am unable to get the following slides from QE website.
Can anyone provide these to me?

http://www.quantum-espresso.org/wiki/images/f/fd/Galli_072809.pdf

http://www.quantum-espresso.org/wiki/images/6/69/Gygi_ICMR2009.pdf

regards,
sonu
==
Sonu Kumar
Phd Student,Physics Department
Indian Institute of Technology ,Delhi-110016, India
web:-http://www.iitd.ac.in/
==
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20120430/0cbe7ec2/attachment-0001.htm
 

[Pw_forum] orthogonality of phonon eigenvectors?

[Sonu Kumar]

Dear Suza,

On Sun, Feb 12, 2012 at 5:05 PM, Suza W  wrote:

>
>
>> > if you have degenerate eigenvalues, any linear combination of
>> eigenvectors
>> > in the degenerate subspace is a solution. What you get from numerical
>> > diagonalization depends upon the phase of the moon.
>>
>>Yes Prof. Giannozzi, in principle, it is true.
>Nevertheless, in practice, phonon code in ABINIT
>always renders these well-arranged eigen displacements
>without  depending much on the phase of the moon.
>
>
>  ( 0.0   0.02.30182985E-05 )
>  ( 0.0   0.01.65666412E-03 )
>  ( 0.0   0.0   -1.75258026E-04 )
>  ( 0.0   0.0   -3.12875743E-03 )
>  ( 0.0   0.0   -1.75258026E-04 )
>
>  ( 0.02.30182985E-05   0.0 )
>  ( 0.01.65666412E-03   0.0 )
>  ( 0.0   -1.75258026E-04   0.0 )
>  ( 0.0   -3.12875743E-03   0.0 )
>  ( 0.0   -1.75258026E-04   0.0 )
>
>  (  2.30182985E-05   0.0   0.0 )
>  (  1.65666412E-03   0.0   0.0 )
>  ( -1.75258026E-04   0.0   0.0 )
>  ( -3.12875743E-03   0.0   0.0 )
>  ( -1.75258026E-04   0.0   0.0 )
>
>
I think, after applying ASR i.e. using dynmat.x, you can
obtain these well arranged eigen vectors. Although no so sure.

regards,
Sonu
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20120212/7a33102e/attachment.htm
 

[Pw_forum] orthogonality of phonon eigenvectors?

[Sonu Kumar]

On Fri, Feb 10, 2012 at 6:37 PM, Paolo Giannozzi wrote:

>
> On Feb 10, 2012, at 24:32 , Suza W wrote:
>
> >For example, after the above algebra, we get, these well-
> > arranged eigen displacements
> > [...]
> > ,whereas the initial eigen-vectors that QE code prints directly
> > (which is indeed messy)
>
> if you have degenerate eigenvalues, any linear combination of
> eigenvectors
> in the degenerate subspace is a solution. What you get from numerical
> diagonalization depends upon the phase of the moon.
>
>
Dear Prof. Paolo Giannozzi and ALL QE users,

If i use "dynmat.x", and use q=0,0,0 point (gamma), i get corrected eigen
values and
eigen vectors. It seems to me that ASR is applied to eigen vectors, because
they are different (more or less) from eigen vectors obtained from
conventional
"phonon.x" output. Is it so ?

However this difference could affect properties depending upon eigen
vectors or eigen
displacements. Am i right ?

One Basic question:
since eigen values and eigen vectors are related to eech other through
eigen values equation, Ax-\{Lamda}Ix=O. So, if x is changing(corrected)
after using
dynmax.x (imposing ASR), then why not eigen values are corrected ?
or is there any  linear combination of eigen vectors is used in the
procedure of ASR
so as to get  the same eigenvalue \Lamda.

with kind regards,
SK

==
Sonu Kumar
Phd Student,Physics Department
Indian Institute of Technology ,Delhi-110016, India
web:-http://www.iitd.ac.in/
==
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20120211/2615c88e/attachment.htm
 

[Pw_forum] orthogonality of phonon eigenvectors?

[Sonu Kumar]

  1.0
  9  1.0
 10  1.0
 11  1.0
 12  1.0

Thank you !!

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

[Pw_forum] SCF correction compared to forces is too large.

[Sonu Kumar]

Dear Prof. Guido Fratesi

Thank you very much for your reply.

I also take this opportunity to wish you
all a merry Christmas. !!

Regards,
sonu

==
Sonu Kumar
Phd Student,Physics Department
Indian Institute of Technology ,Delhi-110016, India
https://profiles.google.com/1009ukumar
web:-http://www.iitd.ac.in/
==



On Fri, Dec 23, 2011 at 2:33 PM, Guido Fratesi  
wrote:
> Dear Sonu Kumar,
>
> in general this warning means that the forces you are computing are not
> very accurate, BUT relatively to their absolute value.
> ?Here, the absolute value of the force is very small so even a tiny SCF
> correction appears large, so the warning. You can safely ignore it
> because there's no harm in missing forces by 25% when they are
> negligible. Notice that how large a 'negligible' force depends on you
> and the system under investigation.
> ?In my experience this situation is not unfrequent at the end of the
> optimization process. I expect you could get accurate results in terms
> of coordinates and total energy also with a bit larger scf threshold
> (1d-8?).
>
> Guido
>
> Il 12/23/2011 05:47 AM, Sonu Kumar ha scritto:
>> Dear all QE users,
>>
>> During optimization, i got following message:
>>
>> ? Total force = ? ? 0.04 ? ? Total SCF correction = ? ? 0.01
>> ? SCF correction compared to forces is too large, reduce conv_thr
>>
>> Total force is ?less than total scf correction. Then why the message
>> is contradicting? I used ?conv threshold for scf=1.0d-10.
>>
>> Thank you.
>>
>> regards,
>>
>> ==
>> Sonu Kumar
>> Phd Student,Physics Department
>> Indian Institute of Technology ,Delhi-110016, India
>> web:-http://www.iitd.ac.in/
>> ==
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> 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
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

[Pw_forum] SCF correction compared to forces is too large.

[Sonu Kumar]

Dear all QE users,

During optimization, i got following message:

 Total force = 0.04 Total SCF correction = 0.01
 SCF correction compared to forces is too large, reduce conv_thr

Total force is  less than total scf correction. Then why the message
is contradicting? I used  conv threshold for scf=1.0d-10.

Thank you.

regards,

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

[Pw_forum] units in QE (thread renamed from k point value)

[Sonu Kumar]

Hi Padmaja,

>Another question is, which unit is followed in QE?
>a.u. (hbar = e^2 = m_e = 1, energy? in Hartree)? or Rydberg unit ( hbar=1, 
>e^2=2, m_e=1/2, energy in rydberg).

QE uses atomic rydberg units, so units of  angular momentum is  h bar,
the unit for mass is 2m_e ,unit for charge is e/sqrt(2), and unit of energy is
rydberg. wheras abinit uses hartree atomic units.

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

[Pw_forum] Re :question about input files in pseudopotential library

[Sonu Kumar]

Hi Jia Chen,

tm = true, means

.true. for Troullier-Martins pseudization [PRB 43, 1993 (1991)]

.false. for Rabe-Rappe-Kaxiras-Joannopoulos pseudization
  [PRB 41, 1227 (1990), erratum PRB 44, 13175 (1991)]

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

[Pw_forum] GPU enabled QE for 64 bit architecture ?

[Sonu Kumar]

Is GPU enabled QE for 64 bit arch. available?

If yes, can anyone tell me the link to it. Is it possible to download
without
using svn command.  Unfortunately, i am not able to update my OS, so unable
to
install "svn" command.

Also, where is the link to QE-GPU forum? QE main site seems not to have this
information?
Thanks in advance

Regards
Sonu
Phd student, IITD
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20111013/d2cbdf8a/attachment.htm
 

[Pw_forum] tetrahedra file for Trigonal R unit cell in QHA code ?

[sonu kumar]

Dear all QE users,

Does any body has  tetrahedra file for Trigonal R unit cell used to  study
thermodynamical properties using QHA code ?

OR

any hints or suggestions to make tetrahedra file for Trigonal R unit cell
will  be very helpful.


with regards,
Sonu Kumar
Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110607/eb395e51/attachment.htm
 

[Pw_forum] LO-TO splitting in dynmat.x

[sonu kumar]

Dear All QE users,

i am sorry again, as i havn't corrected the subject title.

(2) only cubic crystals has LO and TO braches.
>

crystals ( having considerable values of macroscopic dielectric constant [ i
suppose
epsilon infinity] and born effective charges, as pointed  out by Prof. Eyvaz
Isaev) with low symmetry can, also, have LO-TO splitting. But this can be
 different in different symmetry directions, so one has to search all
symmetry directions for this splitting.

For cubic crystals splitting is equal in all directions.

with regards,

-- 
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110429/2528e0c0/attachment.htm
 

[Pw_forum] Pw_forum Digest, Vol 46, Issue 89

[sonu kumar]

Dear All QE users,

> (2) only cubic crystals has LO and TO braches.
>

crystals ( having considerable values of macroscopic dielectric constant [ i
suppose
epsilon infinity] and born effective charges, as pointed  out by Prof. Eyvaz
Isaev) with low symmetry can, also, have LO-TO splitting. But this can be
 different in different symmetry directions, so one has to search all
symmetry directions for this splitting.

For cubic crystals splitting is equal in all directions.

with regards,
-- 
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110429/56697c3e/attachment.htm
 

[Pw_forum] further: born charges in rhombohedral unit cell.

[sonu kumar]

Respected Professors  Paolo Giannozzi,* Stefano de Gironcoli*, and QE users,

>and so, what is the problem? does the phonon code yield a different
>result?

No problem with phonon code, just trying to understand conceptually.

Any way,  thank you very much for your helpful replies.

with kind regards,
Sonu Kumar
Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110409/7cb4961c/attachment.htm
 

[Pw_forum] Further: born charges in rhombohedral unit cell.

[sonu kumar]

>then I don't understand your previous posts where you say that the
>eigenvalues are complex.

i didn't say.


Regards,
Sonu
IITD
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110408/2f09c952/attachment.htm
 

[Pw_forum] further: born charges in rhombohedral unit cell.

[sonu kumar]

Respected Prof. and QE users,

>so, i guess, Na(H) should have diagonal Z*

Yes.

>while F could have off
>diagonal one and could be non-symmetric ...

No, it also has only diagonal elements, which are* (along with H and Na)
(prb 73, 155114, ?2006,  section VII, part-C*)

 direction  H   F  Na*

xx/yy* ~0.34 ~ -.7 ~1.06
zz   ~2  ~ -1.5   ~ 1


Thank you.

with regards,
Sonu
IITD
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110408/1d8e310d/attachment.htm
 

[Pw_forum] further: born charges in rhombohedral unit cell.

[sonu kumar]

 Respected Prof. Stefano de Gironcoli and QE users,

>Are the symmetry operations determined in the two systems the same ?

Yes.

>because there is a symmetry reason.
>like a mirror plane or something ...

 Na(H)  and F have  D3d , C3v  site sym resp.

>If your symmetry allows the born effective charge to be non zero they
>will, much or little depending on the details of the system.

NaHF2 is mainly ionic than CuAlO2, so one may  expect to have differences
in born-effective charges.

Thank you very much.

with regards,
Sonu
IITD
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110408/299be0af/attachment.htm
 

[Pw_forum] further: born charges in rhombohedral unit cell.

[sonu kumar]

Sorry for my incomplete mail.

Dear Prof. Stefano de Gironcoli  and QE users,

So one would expect to have anisotropic born charges with off-diagonal
elements for unit cell with R-3m space group.
However, in PHYSICAL REVIEW B 73, 155114 ?2006? , NaHF2   have zero values
for off-diagonal
elements of born-charges and diagonal elements are:

  H F   Na
xx/yy   .337~ -.71.057
zz ~2 ~ -1.5 ~1

Similary in CuAlO2 with same space group, i have found zero values of
off-diagonal elements of born tensor.

How you explain this?

With kind regards,
Sonu Kumar
IITD
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110408/bde76332/attachment.htm
 

[Pw_forum] further: born charges in rhombohedral unit cell.

[sonu kumar]

Dear Prof. Stefano de Gironcoli  and QE users,

So one would expect to have anisotropic born charges with off-diagonal
elements for unit cell with R-3m space group.
However, in PHYSICAL REVIEW B 73, 155114 ?2006? , NaHF2   have zero values
for off-diagonal
elements of born-charges.
xx


 and similary in CuAlO2 with same space group, i have found zero values of
off-diagonal elements of born tensor.



-- 
Sonu Kumar

IITD
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110408/cb5e0717/attachment.htm
 

[Pw_forum] problems with current_iq ?

[sonu kumar]

Dear all QE users,

while recovering phonon calculations, i am getting following error:

%%%
 from read_partial_ph : error # 1
 problems with current_iq
 %%%

Initially i used large q-grid, but later on  realized that it will  take
more time ,so reduced
the q-grid and accordingly changed the q points etc. in xml file.

Any suggestions or hints will be very useful.
Thank you in advance.

With regards,
sk



-- 
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110319/9d751034/attachment.htm
 

[Pw_forum] how to create SIC PP for Zn

[sonu kumar]

Dear all QE users,

> i would create a pseudo file with SIC correction for Zn i have
> > prepared an input file and i have set a value for alpha parameters
>
> I don't think that ld1 has this capability yet. From the Doc:
>
>   Variable:   isic
>
>   Type:   INTEGER
>   Description:0 ... no Self-interaction correction
>   1 ... apply Self-interaction correction
>   Default:0
>   Status: only for all-electron calculation
>
>
> Please notice the last line.
>
>

Then, what is the use of having this flag for ae calculations?
Looking for any hint or explanation...

With kind regards,

-- 
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110228/c20e5966/attachment.htm
 

[Pw_forum] kpoints along sym directions in k-lattice of hexagonal, valence and core charge density in atomic code ?

[sonu kumar]

Dear all QE users,

i have 2 questions?

1) what are the k points  along symmetry directions (
gamma-M-K-gamma-A-L-H-A, M-L, K-H  ) of reciprocal lattice of hexagonal unit
cell ?
   is there any tool to do so?  kpoint.x doesn't produce kpoints along
symmetry directions.

2) how to output the valence and core charge density in PP generation using
atomic code? what does " ld1.pwe" file contain?

hope that i haven't  asked too many q's.

with regards,
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20101213/5204895f/attachment.htm
 

[Pw_forum] (solved) Error in phonon calculation and during tests also?

[sonu kumar]

 Respected Prof. Paolo Giannozzi, Lorenzo Paulatto, Ali Tavana and all QE
users,

Thank you very much for your help.

Problem is solved with gfortran compiler ( gcc version 4.4.1 ).
All the tests and phonon calculations are working fine.


>did you pay real money for your compiler? complain with Intel.
>If not, try a different compiler (or a different version of the
>same compiler)

I used latest non-commercial version of intel fortran compiler.
Will try to check with other intel compilers.


>About one year ago I met a very similar problem with the sun compiler.
>After a long debugging session I was able to track it to a specific
>compiler bug: loop counter was not incremented at loop exit (for
>sufficiently complicated loops). Reducing optimization to 1 for compiling
>iotk solved the problem.

will try with -O1 flag.


Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20101120/8e6625c7/attachment.htm
 

[Pw_forum] Error in phonon calculation and during tests also?

[sonu kumar]

Additionally:

i tried with both espresso-4.2.1 and espresso-4.2. but getting
same error with phonon and test calculations.

Also i put the iotk from old version-3.2.3 into the 4.2.1 to
compile the code, but got errors during compilationsdid
this just to see if code compiles or not?

Sonu
IITD
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20101119/234173a7/attachment.htm
 

[Pw_forum] Error in phonon calculation and during tests also?

[sonu kumar]

Dear all QE users and Ali,

I am getting EXACTLY  the same error, which is :


# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_scan_dat_aux (iotk_dat.spp:664)
# CVS Revision: 1.27
# ERROR IN: iotk_scan_dat (iotk_dat.spp:740)
# CVS Revision: 1.27
# Error reading data
name=z.2
rkind=8
rlen=-1
#

>It occurs in serial execution.

i am getting it in parallel, not tried in serial.

>I moved the folders to my desktop. After that, some times I see the error
>and some times not!
>For the case elph=true I never saw it. I'll try this situation on other
>computers.

I tried with both, phonon calculations and "tests" , and got the same error.
So seems that it's not the problem with phonon input file or test input
files.
Also one thing, with scf calculations code finishes with no error.

I am using latest intel fortran compiler (ifort-2011.0.084).

I am at fix because of this error. Need Help.

With regards,
sonu
IITD
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20101119/b9d89b0e/attachment.htm
 

[Pw_forum] ERROR IN: iotk_scan_dat_aux and iotk_scan_dat of IOTK LIBRARY?

[sonu kumar]

Dear all QE users and respected Prof. Paolo Giannozzi,

>>* I have this problem with Ubuntu OS, while i have  no problem on
*>>* Suse(SLED-11) and code works nicely there with same make.sys file.
*
>gfortran? have a look at this:
>http://www.quantum-espresso.org/user_guide/node14.html#SECTION00037430
> 
>

Not gfortan, I am using ifort, intel compiler. On ubuntu linux os, i
am using latest
intel fortran compiler (non-commercial version),*Intel? Fortran
Composer XE 2011*. While on
open-suse linux os or SLED-11 linux os, i used
ifort-version-11.1.072,*Intel? Fortran Compiler

Professional Edition.

With kind regards,
Sonu
IITD
*
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20101117/7be77a5c/attachment.htm
 

[Pw_forum] ERROR IN: iotk_scan_dat_aux and iotk_scan_dat of IOTK LIBRARY?

[sonu kumar]

Dear all QE users,

i am getting errors in iotk while doing following tests:

/tests$ ./check-pw.x.j
Checking atom...passed
Checking atom-lsda...passed
Checking atom-pbe...discrepancy in pressure detected
Reference: -14.44, You got: -14.43
Checking atom-sigmapbe...discrepancy in pressure detected
Reference: -15.02, You got: -15.03
Checking berry...passed
Checking berry, step 2
...
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_scan_dat_aux (iotk_dat.spp:664)
# CVS Revision: 1.27
# ERROR IN: iotk_scan_dat (iotk_dat.spp:740)
# CVS Revision: 1.27
# Error reading data
name=z.2
rkind=8
rlen=-1

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
FAILED with error condition!
Input: berry.in2, Output: berry.out2, Reference: berry.ref2
Aborting


I have this problem with Ubuntu OS, while i have  no problem on
Suse(SLED-11) and
code works nicely there with same make.sys file.

While executing "make all" command i got few warnings from iotk/src, which
are :

mpif90 -O2 -assume byterecl -g -traceback -nomodule -fpp -D__INTEL
-D_SCALAPACK -D__FFTW3 -D__MPI -D__PARA -I../include
-I/extra/sonu/intel/composerxe-2011.0.084/mkl/include/fftw
-I/extra/sonu/mpich2-install/include  -c iotk_base.f90
../include/iotk_config.h(104): warning #5117: Bad # preprocessor line
# 21 "iotk_base.spp" 2
--^
mpif90 -O2 -assume byterecl -g -traceback -nomodule -fpp -D__INTEL
-D_SCALAPACK -D__FFTW3 -D__MPI -D__PARA -I../include
-I/extra/sonu/intel/composerxe-2011.0.084/mkl/include/fftw
-I/extra/sonu/mpich2-install/include  -c iotk_attr_interf.f90
../include/iotk_config.h(104): warning #5117: Bad # preprocessor line
# 21 "iotk_attr_interf.spp" 2
-^
mpif90 -O2 -assume byterecl -g -traceback -nomodule -fpp -D__INTEL
-D_SCALAPACK -D__FFTW3 -D__MPI -D__PARA -I../include
-I/extra/sonu/intel/composerxe-2011.0.084/mkl/include/fftw
-I/extra/sonu/mpich2-install/include  -c iotk_error_interf.f90
../include/iotk_config.h(104): warning #5117: Bad # preprocessor line
# 21 "iotk_error_interf.spp" 2
--^


mpif90 -O2 -assume byterecl -g -traceback -nomodule -fpp -D__INTEL
-D_SCALAPACK -D__FFTW3 -D__MPI -D__PARA -I../include
-I/extra/sonu/intel/composerxe-2011.0.084/mkl/include/fftw
-I/extra/sonu/mpich2-install/include  -c iotk_attr+COMPLEX1_0.f90
iotk_attr.spp(221): remark #8291: Recommended relationship between field
width 'W' and the number of fractional digits 'D' in this edit descriptor is
'W>=D+7'.
read(string(pos+1:pos1-1),"(G100.95)",iostat=iostat) tmpreal
-^


i think something to do with config.h file of iotk.

I shall be thankful for any kind of help.

with regards,
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20101116/dac25eef/attachment-0001.htm
 

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

[sonu kumar]

Dear Prof. Eyvaz Isaev and QE forum,

Thank you very much for your help.

with kind regards,
Sonu
IITD
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20101102/7440a034/attachment.htm
 

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

[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/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20101101/2b3262fd/attachment.htm
 

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

[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:

&control
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',
 /

&system
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,
 /

&electrons
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/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20101101/b4d2b8f8/attachment.htm
 

[Pw_forum] Again: unable( impossible ) to generation PP with semicore states and NLCC ?

[sonu kumar]

Thank you Prof.  Paolo Giannozzi for your reply.

>how can you get a "negative rho" problem with norm-conserving PPs?

negative rho problem is (must be) with USPP while pseudizing the q
functions.
i am sorry for the incomplete info.

>typically you need NLCC when you do not want to include semicore states.
sometimes we may need both semicore and NLCC like in magnetic properties and
lattice
dynamics of complex oxides(in which an atoms  have different environments
depending upon its site symmetry). Anyone having experience  in this regard
can
support my argument.

>Can you generate simpler PPs?
 Yes,Sir.

>Have you read the documentation on how to
>generate PPs?

very well sir.


>the case of semicore state is mentioned. It is not
>trivial.

I am optimistic and will be able to generate required PP.

>the atomic code works, but it cannot do everything, and sometimes it
is hard to generate PPs.

thank you for keeping my faith in atomic code.



with kind regards,
Sonu

IITD
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20101018/289307dd/attachment.htm
 

[Pw_forum] Again: unable( impossible ) to generation PP with semicore states and NLCC ?

[sonu kumar]

Thank you Duy Le for your reply.

>Why do you need a +0.5 pp? Can you make pp with semicore for regular Cu?

PP for an ionic state can be used like neutral pp for the same atom and
"ideally" should be
same.

I hope i would be able to generate required PP.

Thank you very much Duy Le and QE forum.

with regards,
sonu
IITD
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20101017/45525709/attachment.htm
 

[Pw_forum] Again: unable( impossible ) to generation PP with semicore states and NLCC ?

[sonu kumar]

Dear All QE users and developers,

I am very sorry for this mail again.

I am unable  generation of PP for Cu with TM (also with rrkj scheme)
pseudization scheme , when i  include semicore states 3s and 3p and NLCC,
after making
many-many tries ( variations in  rc's, logder, V_loc, matching rad for aug
func etc)

The most comman problem is "negative rho " problem.
I also want to use PAW , but unfortunately even unable to generate USPP.

This is leading  me to think (not 100% sure through  very limited
experience) that atomic code is unable to generate pp with both NLCC
and semicore states and also loosing  my faith in atomic code. So i need
help from PP expert or any one willing to help.


Please see below  for input file

 &input
 title='Cu'
 zed=29,
 eminld=-10.0,
 emaxld=3.0,
 rlderiv=2.5,
 nld=3,
 iswitch=3,
 config="[Ne] 3s2 3p6 3d10.0 4s0.3 4p0.2"
 dft='LDA'
 rel=1,
  /
  &inputp
pseudotype=3,
nlcc=.true.,
  new_core_ps = .true.
  rcore=0.6000
lloc=-1,
  rcloc=2.,
file_pseudopw='Cu_1.UPF'
zval=19,
lpaw=.false.
  lnc2paw=.false.
  which_augfun ='PSQ',
  rmatch_augfun= 2.,
author='sk',
tm =.true.
!rho0=0.01,

!nX n l   occ   nrg   rmin   rcut
  /
 8
 3S  1 0  2.000.000.6503.  1
 3P  2 1  6.000.000.6503.  1
 3D  3 2  10.00.000.6502.   1
 3D  3 2  0.000.100.6502.   1
 4S  1 0  0.300.002.0003.2000  1
 4S  1 0  0.001.952.0003.2000  1
 4P  2 1  0.200.002.6003.6000  1
 4P  2 1  0.000.052.6003.6000  1

 ---input
file end---



With Kind Regards,
Sonu

IITD
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20101016/103b15ec/attachment.htm
 

[Pw_forum] problem in generation of PP with semicore states?

[sonu kumar]

Dear All QE users and developers,

I have problems with generation of PP for Cu(+0.5)  with TM
pseudization scheme , when i  include semicore states.

Without semicore state, i don't have any problem.

But when i include 3s and 3p states in valence,  error comes like-
negative rho, problem in  finding qi coeffs. Rho problem is solved
with PSQ aug functions,
but finding  of qi coeffs is still there.


Please see below  for input file

 &input

title='Cu'

zed=29,

eminld=-10.0,

emaxld=3.0,

rlderiv=2.5,

nld=3,

iswitch=3,

config="[Ar] 3d9.0 4s1.3 4p0.2"

dft='LDA'

rel=1,

 /

 &inputp

   pseudotype=3,

   nlcc=.true.,

 new_core_ps = .true.

 rcore=0.6000

   lloc=-1,

 rcloc=2.,

   file_pseudopw='Cu_1.UPF'

   zval=19,



   lpaw=.false.

 lnc2paw=.false.

 which_augfun ='PSQ',

 rmatch_augfun= 2.,



   author='sk',

   tm =.true.

   !rho0=0.01,



!nX n l   occ   nrg   rmin   rcut

 /

8

3S  1 0  2.000.000.6503.  1

3P  2 1  6.000.000.6503.  1

3D  3 2  9.000.000.6502.   1 !1.9000  1

3D  3 2  0.000.100.6502.   1 !1.9000  1

4S  1 0  1.300.002.0003.2000  1

4S  1 0  0.001.952.0003.2000  1

4P  2 1  0.200.002.6003.6000  1

4P  2 1  0.000.052.6003.6000  1

! doubt:
!
!is it ok if I take one 3s and one 4s so that two proj/angular
!momentum. similarly for for 3p and 4p ?

-input file
end---


i shall be very thankful to you for your help.



With Kind regards,
Sonu Kumar

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

[Pw_forum] energy cutoff for oxides

[sonu kumar]

Dear mohnish pandey,

for convergene tests in bulk, both "relax"(for atomic coordinates) and
"vc-relax"(for lattice parameters with some what high values of ecutwfc
 and kpts than converged values)) options have to be used. please correct me

if  i am wrong?


! Are you sure you are relaxing the bulk system for
! convergence test? For convergence test you have to *vc-relax calculation*not
! 'scf'. 'SCF' calculation will not convergence stress and forces in the
! system so your energy will show the behavior that you are getting and by
the!
! way as Dr. Lorenzo said you should specify the type of pseudopotential you
! are using. And mention you affiliation also not only phone numbers ;)

-- 
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100928/63db090b/attachment.htm
 

[Pw_forum] crystal structure and atomic coordinates of individual elements?

[sonu kumar]

Dear Prof.Eyvaz Isaev and Michael J. Mehl,

Thank you for these nice links.

-- 
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100813/23067041/attachment.htm
 

[Pw_forum] This is a supercell, fractional translation are disabled ?

[sonu kumar]

Respected Prof. Eyvaz Isaev,

Thank you very much.

With Kind Regards,

Sonu Kumar
Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100813/bbd4e820/attachment.htm
 

[Pw_forum] crystal structure and atomic coordinates of individual elements?

[sonu kumar]

Dear all QE users,

Can anybody provide me any help or link  etc, where i can find the  crystal
structure and wyckoff positions of individual elements like Ti, O, Rh etc.

I shall be very thankful to you .

With Kind Regards,
Sonu Kumar
Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100812/e5f2bde9/attachment.htm
 

[Pw_forum] This is a supercell, fractional translation are disabled ?

[sonu kumar]

Dear All QE users,

While doing scf calculations on alpha O2 crystal, i got a massage :

Found symmetry operation: I + (  0. -0.5000 -0.5000)
 This is a supercell, fractional translation are disabled

Although code correctly predicts the space group, is there something wrong
in
the input coordinates?

However, i checked the structure in Xcrysden, and found it to be correct
(i.e. correct bond
lengths, angles, distances between atoms).

Can anybody help me out?

Below is the part of input file:

#
&system
ibrav = 12,
celldm(1)=9.5860, celldm(2)=1.06271, celldm(3)=0.67699,
celldm(4)=-0.672625
nat=4, ntyp=1,
nbnd=12,
ecutwfc=40,
ecutrho=300,
 /

ATOMIC_SPECIES
 O8. O.pbe-van_ak.UPF

ATOMIC_POSITIONS (crystal)
O  0.171000  0.105000 0.00
O -0.171000 -0.105000 0.00
O  0.171000  0.605000 0.50
O -0.171000  0.395000 0.50
#


With Kind Regards,
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100812/3b44e22a/attachment.htm
 

[Pw_forum] Fourier interpolation

[sonu kumar]

Dear Prof. Eyvaz Isaev,

Thank you very much for clearing my doubt.

With Kind Regards,
Sonu Kumar
Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100801/093a0d08/attachment.htm
 

[Pw_forum] Fourier interpolation

[sonu kumar]

*Dear Prof. **Eyvaz Isaev and QE users,*
*
*
*> Play around cutoff energy and the threshold parameter for phonons.

*
*where is the cutoff energy parameter related to phonon calculations?*
*
*
*i couldn't find it in the manual for ph.x. Only "tr2_ph"  theshold **parameter
is *
*there in addition to "eth_rps" and "eth_ns" **parameters for Raman
calculations.*
*
*
*i am sorry if am wrong.*
*Thank you very much.*
*
*
*With Kind Regards,*
*Sonu Kumar*
*Phd Student
Physics Department
IIT Delhi
*
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100731/db908411/attachment.htm
 

[Pw_forum] How to find the charge density corresponding to AE and Pseudo states in atomic code?

[sonu kumar]

Dear All Quantum Espresso users,

How can i find out :

1) all electron charge density corresponding  to core and valence states

2) pseudo charge density corresponding to pseudized core(nlcc) and
valence(or/and semicore) states

using "atomic" code  in Quantum Espresso?

I am not an experienced QE user.

With Kind Regards,

Sonu Kumar
Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100727/f3f99ae5/attachment-0001.htm
 

[Pw_forum] Is restart of phonon calculations reliable?

[sonu kumar]

Dear all Quantum Espresso Users,

Is restart of phonon calculations due to power failure/ system shutdown etc.

is reliable?

It happened with me after running a program for two days. Should i restart
or start again?

Thank you !

With Kind Regards,
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100723/47cc8335/attachment.htm
 

[Pw_forum] Thank You : Re: Phonons with non-collinear magnetism ? (Dal Corso Andrea)

[sonu kumar]

I forgot to say "thank you"

Thank You very much Sir  and Prof.  Andrea Dal Corso.

I am Very very Sorry for this late email.

>What is implemented in PH is written at the beginning of the
>PH/phonon.f90 routine and will be updated when new features will be
>implemented.


  >! ... Presently implemented:
  >! ... dynamical matrix (q/=0)   NC [4], US [4], PAW [4]
  >! ... dynamical matrix (q=0)NC [5], US [5], PAW [4]
  >! ... dielectric constant   NC [5], US [5], PAW [4]
  >! ... born effective chargesNC [5], US [5], PAW [4]
  >! ... polarizability (iu)   NC [2], US [2]
  >! ... elctron-phononNC [3], US [3]
  >! ... electro-optic NC [1]
  >! ... raman tensor  NC [1]
  >!
  >! NC = norm conserving pseudopotentials
  >! US = ultrasoft pseudopotentials
  >! >PAW = projector augmented-wave
  >! [1] LDA, [2] [1]+GGA, [3] [2]+LSDA/sGGA, [4]
  >[3]+Spin-orbit/nonmagnetic,
  >! [5] [4]+Spin-orbit/magnetic

>Noncollinear at gamma point should work.
>Spin/orbit nonmagnetic should work at gamma and finite q.
>Noncollinear magnetic at finite q is still experimental and there might
>be cases in which it is not working. The phonon interpolation (matdyn in
>particular) is not yet implemented in this case.

>HTH

>Andrea

>Andrea Dal CorsoTel. 0039-040-3787428
>SISSA, Via Beirut 2/4   Fax. 0039-040-3787528
>34151 Trieste (Italy)   e-mail: dalcorso at sissa.it



-- 
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100712/8bf236be/attachment.htm
 

[Pw_forum] Zone centre phonons in ZrO2 ?

[sonu kumar]

Dear Sir and QE users,

Thank you very much for your reply. please  ignore my previous mail.

>nor is anybody else:
>http://www.quantum-espresso.org/user_guide/<http://www.quantum-espresso.org/user_guide/>
>node61.html#
>SECTION000128020

i mean, how can i reduce 14.27 cm-1 near to zero, since i have
done all the convergence tests.

With Kind Regards,
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100706/71b2c439/attachment.htm
 

[Pw_forum] Zone centre phonons in ZrO2 ?

[sonu kumar]

>nor is anybody else:
>http://www.quantum-espresso.org/user_guide/<http://www.quantum-espresso.org/user_guide/>
>node61.html#
>SECTION000128020

i mean, how can i reduce 14.27 cm-1 near to zero.


Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100706/a19ba84d/attachment.htm
 

[Pw_forum] Zone centre phonons in ZrO2 ?

[sonu kumar]

Dear all Quantum Espresso users and developers,

I am not able to reproduce the zone cente phonons in ZrO2 calculated
in PRL 78, 21, 1997.

My results, without LO-TO splitting(can be calculated, once accoustical
mode=0 cm-1 ) are:

T1u: 14.27 cm-1 <-not zero
T1u: 219.6 cm-1
T2g: 550.35cm-1

 I am not able to make the accoustical mode=0 cm-1.
 Although  the born charges and dielectric constants are
 ok with relative error~1%.


Input files:---

scf file:
&control
calculation='scf', ! relax,self consistent calc.
verbosity='high',
restart_mode='from_scratch',   ! 'from_scratch',
prefix='ZrO2',
wf_collect=.true.,! collect wave func in ./ZrO2.save
tstress=.true.,
tprnfor=.true.,
nstep=100, ! default=50
dt=20,  !10,  ! default=20
etot_conv_thr=1.0D-5,  ! default=1.0D-4
forc_conv_thr=1.0D-5,  !1.0D-4,  default=1.0D-3
pseudo_dir = './',
outdir='./',
 /

 &system
ibrav = 2,
celldm(1)=9.67
nat=3, ntyp=2,
! nbnd=  ! can calculate itself
ecutwfc=30,  !50,!in Ry, no default,
initially=60
ecutrho=350,!350 !300, ! 8*50=400
!nr1=14,
!nr2=14,
!nr3=14,
!nr1s=14,
!nr2s=14,
!nr3s=14,
!nosym=.true.,
nspin=1,   ! 1,2,4, "noncolin=.true."
!input_dft=! read from PP files.
 /

 &electrons
mixing_beta = 0.2,  ! 0.7
conv_thr = 1.0d-12,! default=1.0d-06, ! 1.0d-12,1.0d-8
diagonalization=cg  ! 'cg',!'cg', 'david', !

 /

ATOMIC_SPECIES
 Zr   0. Zr.pbe-nsp-van.UPF
 O0. O.pbe-van_ak.UPF

ATOMIC_POSITIONS (crystal)
Zr 0.0  0.0  0.0
O  0.25 0.25 0.25
O  0.75 0.75 0.75

K_POINTS (automatic)
3 3 3 0 0 0 !8 8 8 0 0
0

ph file:
 &inputph
  tr2_ph=1.0d-14, !1.0d-14, ! threshold for self
consistency=1.0d-12(default)
  alpha_mix(1)=0.2, ! default=0.7
  prefix='ZrO2',
  iverbosity=1,
  epsil=.true.,
  trans=.true.,   ! default=true ,
  asr=.true.,
  zue=.true., ! eff charges
  amass(1)=91.22400,
  amass(2)=15.99940,
  outdir='./',
  fildyn='ZrO2.dynG',   ! file where the dyn matrix is written

 /
0.0 0.0 0.0

Effect of  convergences (plane waves, k point sampling, augmentation
functions)
is checked. Forces are zero  and press~1 kbar.

Bulk mod~233 GPa, expt~267Gpa => error~13 %.

Also,in above paper LDA pp was used, but i used USPP.

So in nutshell:---
i think USPP has to be modified or norm conserving pp should be
used.

I need your comments over this.

Thanks!!

With Regards,
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100706/80f3f35d/attachment.htm
 

[Pw_forum] Problem in reading PP's taken from QE site?

[sonu kumar]

Dear Paolo and Michael,

> ls -l As.pz-bhs_s1.UPF\
>it looks like there is something at the end of the file name

This was the first  problemactually when i was renaming the file, BY
DEFAULT "one or two spaces" are
added to end of .UPF file. However, in window interface, these spaces can
not be detected.

So, lesson to me:
Use command line interface.

Second  problem was incomplete .UPF file.


>I'm not having any trouble with Intel 11.

Now, me too also.

Thank You once again !

With Wishes,
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100617/74b3a9ff/attachment.htm
 

[Pw_forum] Problem in reading PP's taken from QE site?

[sonu kumar]

Dear Sir,

Thank you for your reply !

>>What do you get with command
>>ls -l /home/hcg/Desktop/DESKTOP_sonu/CODES/pwscf/sonu-exercise_QE/
>>AlAs/As.pz-bhs_s1.UPF ?

 I Got:
> ls -l As.pz-bhs_s1.UPF\
   -rw-r--r-- 1 hcg users 78987 2010-06-14 19:29 As.pz-bhs_s1.UPF


>>because they are not there, or they are not readable (in the unix sense)

They are there, but not readable. Perhaps, the  problem is with the fortran
compiler (ifort 11.0). i checked
 above said UPF file on other system 's compiler (ifort 9.0) and it reads
perfectly with  no error.

Could you (or any QE user) please tell me, what could be the problem with
compiler or libraries associated with it ?

Does other softwares, which use ifort, can change or corrupt  the ifort?

I am not aware of functioning of ifort, but what should i do now? I am not
able to use the PP's ?

With Kind Regards,

Sonu Kumar
Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100617/c866d073/attachment.htm
 

[Pw_forum] Problem in reading PP's taken from QE site?

[sonu kumar]

Dear all QE users,

I m having problem with reading of pp's taken from QE site
http://www.quantum-espresso.org/pseudo.php

I did many scf runs e.g. on Al, AlAs, PbTiO3 etc., and found the problem in
reading the pp file.

Error of not finding the  pp file comes( like file ./Al.pz-vbc_s1.UPF not
found), while with exactly same pp present in "pseudo", no error comes. e.g
with   Al, As  pp's : Al.pz-vbc.UPF, As.pz-bhs.UPF etc.

I, further, checked  by reading the first two lines of pp's. PP's present in
"pseudo" are read  but  that taken from site are not read.

small trivial program used to read is:
  program red
  implicit none
  character :: char1*10, char2*50
  open(unit=1, file="As.pz-bhs.UPF", status="old")

  read (1,"(A10)") char1
  read (1,"(A50)") char2

  write(*,"(A10)") char1
  write(*,"(A50)") char2
  end program red

Output of above program:

1)For pp As.pz-bhs.UPF in " pseudo " is :


Generated using unknown code

2) For EXACTLY SAME pp As.pz-bhs.UPF from site is:

forrtl: No such file or directory
forrtl: severe (29): file not found, unit 1, file
/home/hcg/Desktop/DESKTOP_sonu/CODES/pwscf/sonu-exercise_QE/AlAs/As.pz-bhs_s1.UPF
Image  PCRoutineLine
Source
a.out  0046E6BD  Unknown   Unknown  Unknown
a.out  0046D1C5  Unknown   Unknown  Unknown
a.out  00447EE9  Unknown   Unknown  Unknown
a.out  0043596F  Unknown   Unknown  Unknown
a.out  004351A2  Unknown   Unknown  Unknown
a.out  00408FDD  Unknown   Unknown  Unknown
a.out  00402CC4  Unknown   Unknown  Unknown
a.out  00402C2C  Unknown   Unknown  Unknown
libc.so.6  7FDAD9BB6586  Unknown   Unknown  Unknown
a.out  00402B29  Unknown   Unknown  Unknown



I don't know why the pp's are  not read by the program?

I really need your help !!!
Please help me to find the solution.

With Kind Regards,
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100615/fd26a9a9/attachment-0001.htm
 

[Pw_forum] Phonons with non-collinear magnetism ?

[sonu kumar]

Dear all QE users,

Is it possible to do phonon calculations including the non-collinear
magnetism using Quantum Espresso code ?

Any suggestion would be helpful.


With Regards,
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100604/cbcfeb61/attachment.htm
 

[Pw_forum] solved:Error in reading the Pseudopotentials taken from QE site?

[sonu kumar]

Hi Dear all QE users,
  Problem is solved now.

Thank you for your help!


>sonu kumar wrote:
> Dear QE users,
>
> I have problem with running of programs with pseudopotentials taken
> from QE site.
> error is :
> %
> task # 0
>  from readpp : error #29
>  file ./Si.pbe-rrkj.UPF not found
> %%%
>
> However, when i use the PP of the pseudo directory, the program runs
> with no error.
Are you sure that the pseudo_dir = './' is specified correctly...
Seem to be the error comes from that QE does not find out the file  of
Si.pbe-rrkj.UPF

Best

Linh
>>
>
-- 
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100602/3f0a2024/attachment.htm
 

[Pw_forum] Error in reading the Pseudopotentials taken from QE site?

[sonu kumar]

Dear QE users,

I have problem with running of programs with pseudopotentials taken from QE
site.
error is :
%
task # 0
 from readpp : error #29
 file ./Si.pbe-rrkj.UPF not found
%%%

However, when i use the PP of the pseudo directory, the program runs with no
error.

e.g. I did scf  calculations of Si system., with PP Si.pbe-rrkj.UPF taken
from QE site,http://www.quantum-espresso.org/pseudo/1.3/html/Si.html

Input file is:
 &control
calculation='scf',
restart_mode='from_scratch',
prefix='Si'
pseudo_dir = './',
outdir='./'
 /
 &system
ibrav = 2, celldm(1) =10.20, nat=  2, ntyp= 1,
ecutwfc = 18.0
 /
 &electrons
mixing_beta = 0.7
conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 Si  28.086  Si.pbe-rrkj.UPF   #[ Si.pz-vbc.UPF- works fine (present in
"Pseudo")]
ATOMIC_POSITIONS
 Si 0.00 0.00 0.00
 Si 0.25 0.25 0.25
K_POINTS
  10
   0.125  0.125  0.125   1.00
   0.125  0.125  0.375   3.00
   0.125  0.125  0.625   3.00
   0.125  0.125  0.875   3.00
   0.125  0.375  0.375   3.00
   0.125  0.375  0.625   6.00
   0.125  0.375  0.875   6.00
   0.125  0.625  0.625   3.00
   0.375  0.375  0.375   1.00
   0.375  0.375  0.625   3.00

I don't know what could be the problem?

Can it be a problem with compilation of QE package? I did the tests in
"tests" to check the results with references therein, and they were ok with
the references.

With Regards,
Sonu
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100602/e55b0fec/attachment.htm
 

[Pw_forum] Help regarding the generation of Pseudopotentials for rare earths?

[sonu kumar]

Dear Paolo,Goranka, and all QE users,

 I want to generate  nonrelativistic and relativistic USPP/NCPP with/without
spin-orbit interaction for rare eaths.
 It seems, after reading the "espresso-4.1.2/atomic_doc" that pp for
rare-earths can be generated.
 By the way http://www.quantum-espresso.org/user_guide/node56.html,
question-11.3.0.2, tells about code "atomic". where can i find it? is it
"ld1.x" or different?

Thanks for your kind help !!

With Kind Regards
Sonu Kumar

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


> > Can anybody tell/give me PP generation files/links etc., to generate
> > "PP" for rare earth elements using  *ld1.x* ?
> > http://www.quantum-espresso.org/pseudo.php doesn't  contain  pp for rare
> > earths.
>
> there is a good reason for this:
> http://www.quantum-espresso.org/user_guide/node56.html
>
>
>

>However, last year there was a message about PAW for rare earths (without
>details):
>http://www.democritos.it/pipermail/pw_forum/2009-May/012897.html<http://www.democritos.it/pipermail/pw_forum/2009-May/012897.html>

--
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100527/52f7e12d/attachment.htm
 

[Pw_forum] Help regarding the generation of Pseudopotentials for rare earths?

[sonu kumar]

Dear all QE users,

I am new user of Quantum Espresso.
Can anybody tell/give me PP generation files/links etc., to generate "PP"
for rare earth elements using  *ld1.x* ?
http://www.quantum-espresso.org/pseudo.php doesn't  contain  pp for rare
earths.

With kind regards,
Sonu Kumar
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100526/18ae704b/attachment.htm
 

[Pw_forum] generation of pseudopotential for Ho?

[sonu kumar]

Dear all QE users,

I have troubles with generations of pp for Ho. I did many changes in input
file( Ho.ps.in)...but no success.

1) i am generating Pseudopotential  taking into 6s and 4f states as valence
with no semicore. Input file and error are as follows.

input file:-

 &input
iswitch=3,

rlderiv=2.8,
eminld=-13.0,
emaxld=2.5,
deld=0.01d0,
nld=2, #4

   rel=0,
   zed=67.0,
   config="[Xe] 4f10 6s0 " #+3 state
   dft='LDA',
  /
 &inputp
 lloc=3,#2
 pseudotype=1,
 file_pseudopw='Ho.rrkj3.UPF',
 zval=10.0,
  /
 2
 6S  1  0  0.00  0.00  3.03.0
 4F  2  3  10.0  0.00  1.30  1.30

error is:-

%%
 task # 0
 from read_psconfig : error # 2
 ps-label wrong?
 %%

2) i, also, want to take into account semicore states. For that, do i need
to just add 5s and 5p into valence?


I need your help. I am new to Quantum Espresso.

With Regards,
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology Delhi
Delhi-110016
web:-http://www.iitd.ac.in/
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100522/9aab6d3e/attachment-0001.htm