Re: [Pw_forum] Phonon dispersion related Query

[Peram sreenivasa reddy]

yes the same one.

On Mon, Jun 5, 2017 at 11:02 PM, Anindya Bose  wrote:

> Dear Sir,
> Can you tell me exactly where I can find case.freq.gp, after having the
> dispersion curve I find a freq.gp file.Is it that or you are mentioning
> something else.Please specify.
>
> Thanks and regards,
> Anindya Bose
>
> On Monday, June 5, 2017, Peram sreenivasa reddy 
> wrote:
> > check the examples.
> >
> > On Mon, Jun 5, 2017 at 5:37 PM, Anindya Bose 
> wrote:
> >>
> >> Dear Sir,
> >> I am using Quantum Espresso 6.0.Please guide me how to do it.
> >>
> >> Thanks and regards,
> >> Anindya Bose
> >>
> >> On Mon, Jun 5, 2017 at 12:23 PM, Peram sreenivasa reddy <
> peramsreeni...@gmail.com> wrote:
> >>>
> >>> Which version are you using? with higher versions it is possible. It
> will give case.freq.gp file, where you can get independent mode data.
> >>>
> >>> On Mon, Jun 5, 2017 at 12:10 PM, Anindya Bose 
> wrote:
> >>>>
> >>>> Dear Sir,
> >>>> I have made a Phonon dispersion curve and now I would like to  show
> the every phonon modes(frequency) with a different colors like TA,LA,ZA,
> how can I introduce the color variation in the phonon dispersion curve to
> show high frequency and low frequency modes.I am unable to do it.I need
> your valuable guidance in this regards.How can I do the color coding using
> quantum espresso.I will be waiting for your response.
> >>>>
> >>>> Thanks and regards,
> >>>> Anindya Bose
> >>>> Junior Research Fellow,
> >>>> Indian Institute of Information Technology,Allahabad
> >>>>
> >>>> ___
> >>>> Pw_forum mailing list
> >>>> Pw_forum@pwscf.org
> >>>> http://pwscf.org/mailman/listinfo/pw_forum
> >>>
> >>>
> >>>
> >>> --
> >>> P.V.SREENIVASA REDDY
> >>> Research Scholar
> >>> Department of Physics
> >>> Indian Institute of Technology
> >>> Hyderabad
> >>> ___
> >>> 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
> >
> >
> >
> > --
> > P.V.SREENIVASA REDDY
> > Research Scholar
> > Department of Physics
> > Indian Institute of Technology
> > Hyderabad
>
> ___
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Re: [Pw_forum] Phonon dispersion related Query

[Peram sreenivasa reddy]

check the examples.

On Mon, Jun 5, 2017 at 5:37 PM, Anindya Bose  wrote:

> Dear Sir,
> I am using Quantum Espresso 6.0.Please guide me how to do it.
>
> Thanks and regards,
> Anindya Bose
>
> On Mon, Jun 5, 2017 at 12:23 PM, Peram sreenivasa reddy <
> peramsreeni...@gmail.com> wrote:
>
>> Which version are you using? with higher versions it is possible. It will
>> give case.freq.gp file, where you can get independent mode data.
>>
>> On Mon, Jun 5, 2017 at 12:10 PM, Anindya Bose 
>> wrote:
>>
>>> Dear Sir,
>>> I have made a Phonon dispersion curve and now I would like to  show the
>>> every phonon modes(frequency) with a different colors like TA,LA,ZA, how
>>> can I introduce the color variation in the phonon dispersion curve to show
>>> high frequency and low frequency modes.I am unable to do it.I need your
>>> valuable guidance in this regards.How can I do the color coding using
>>> quantum espresso.I will be waiting for your response.
>>>
>>> Thanks and regards,
>>> Anindya Bose
>>> Junior Research Fellow,
>>> Indian Institute of Information Technology,Allahabad
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> *P.V.SREENIVASA REDDY*
>>
>> *Research ScholarDepartment of Physics *
>> *Indian Institute of Technology*
>> *Hyderabad*
>>
>> ___
>> 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
>



-- 
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*Indian Institute of Technology*
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Re: [Pw_forum] Phonon dispersion related Query

[Peram sreenivasa reddy]

Which version are you using? with higher versions it is possible. It will
give case.freq.gp file, where you can get independent mode data.

On Mon, Jun 5, 2017 at 12:10 PM, Anindya Bose  wrote:

> Dear Sir,
> I have made a Phonon dispersion curve and now I would like to  show the
> every phonon modes(frequency) with a different colors like TA,LA,ZA, how
> can I introduce the color variation in the phonon dispersion curve to show
> high frequency and low frequency modes.I am unable to do it.I need your
> valuable guidance in this regards.How can I do the color coding using
> quantum espresso.I will be waiting for your response.
>
> Thanks and regards,
> Anindya Bose
> Junior Research Fellow,
> Indian Institute of Information Technology,Allahabad
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
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*Research ScholarDepartment of Physics *
*Indian Institute of Technology*
*Hyderabad*
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Re: [Pw_forum] Reg: plotting of phonon line width along high symmetry directions

[Peram sreenivasa reddy]

Dear Dr. Mitsuaki Kawamura,

Thank you verymuch. i will try your suggestions and get back to you.


Thanking you.

On Fri, May 5, 2017 at 10:20 AM, Mitsuaki Kawamura <
mkawam...@issp.u-tokyo.ac.jp> wrote:

> Dear Dr. P.V.SREENIVASA REDDY
>
> Yes. First, you compute all points on the  q-path directly with ph.x.
>
> cat > ph1.x << EOF
> phonon1
> &inputph
> fildyn = "dyn1"
> fildrho = "drho1"
> fildvscf = "dv1"
> ldisp = .false.
> ...
> /
> 0.0 0.0 0.0
> EOF
> ph.x -in ph1.in
>
> cat > elph1.x << EOF
> electron-phonon1
> &inputph
> fildyn = "dyn1"
> fildrho = "drho1"
> fildvscf = "dv1"
> ldisp = .false.
> electron_phonon = "lambda_tetra"
> ...
> /
> 0.0 0.0 0.0
> EOF
> ph.x -in elph1.in
>
> cat > ph2.x << EOF
> phonon1
> &inputph
> fildyn = "dyn2"
> fildrho = "drho2"
> fildvscf = "dv2"
> ldisp = .false.
> ...
> /
> 0.1 0.0 0.0
> EOF
> ph.x -in ph2.in
>
> cat > elph2.x << EOF
> electron-phonon2
> &inputph
> fildyn = "dyn2"
> fildrho = "drho2"
> fildvscf = "dv2"
> ldisp = .false.
> electron_phonon = "lambda_tetra"
> ...
> /
> 0.1 0.0 0.0
> EOF
> ph.x -in elph2.in
>
> ...
>
> cat > ph6.x << EOF
> phonon6
> &inputph
> fildyn = "dyn6"
> fildrho = "drho6"
> fildvscf = "dv6"
> ldisp = .false.
> ...
> /
> 0.5 0.0 0.0
> EOF
> ph.x -in ph6.in
>
> cat > elph6.x << EOF
> electron-phonon6
> &inputph
> fildyn = "dyn6"
> fildrho = "drho6"
> fildvscf = "dv6"
> ldisp = .false.
> electron_phonon = "lambda_tetra"
> ...
> /
> 0.5 0.0 0.0
> EOF
> ph.x -in elph6.in
>
> Then connect all results "by hand".
>
> Best regards,
> Mitsuaki Kawamura
>
> From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
> Behalf Of Peram sreenivasa reddy
> Sent: Friday, May 5, 2017 1:07 PM
> To: PWSCF Forum 
> Subject: Re: [Pw_forum] Reg: plotting of phonon line width along high
> symmetry directions
>
> Dear Dr. Mitsuaki Kawamura,
> Thank you very much for your response.
>
> Is it possible to get phonon plot in tetra example by manual extraction of
> data from the case.dyn files?
> Thanking you.
>
>
>
> On Thu, May 4, 2017 at 7:46 PM, Mitsuaki Kawamura <
> mkawam...@issp.u-tokyo.ac.jp> wrote:
> Dear Dr. P.V.SREENIVASA REDDY
>
> The file "gam.lines" in this list has the line width (\gamma_{q \nu}) of
> all computed q points.
>
> For the other topic, " Tetra_example in QE_6.1 example
> PHnon/tetra_example",
> electron_phonon = "tetra_lambda" together with the Fourier interpolation
> (by using q2r.x and matdyn.x) has not been supported yet.
>
> Best regards,
> Mitsuaki Kawamura
>
> --
> --
> Dr. Mitsuaki Kawamura
> Software Advancement Team
> Supercomputer Section
> Materials Design and Characterization Laboratory
> The Institute for Solid State Physics, Kashiwa, Japan
>  e-mail : mkawam...@issp.u-tokyo.ac.jp
> --
>
>
>
> From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
> Behalf Of Peram sreenivasa reddy
> Sent: Thursday, May 4, 2017 1:02 PM
> To: PWSCF Forum 
> Subject: [Pw_forum] Reg: plotting of phonon line width along high symmetry
> directions
>
> Dear PWSCF,
> I successfully installed QE.6.1 version. Here my main aim to get λq and ωq
> around different high symmetry point like phonon dispersion plot.
> I successfully run the Aluminium example in PHonon/example03. The
> genarated files are as follows.
>
> a2F.dos1   a2F.dos8   al.dyn1  al.elph.in  disp.in
> elph.gamma.4  gamma10.ps gamma.disp.out  matdyn.in.freq.new   TMP
> a2F.dos10  a2F.dos9   al.dyn2  al.elph.out disp.out
>  elph.gamma.5  gamma1.dat gamma_test.agr  matdyn.modes
> a2F.dos2   Al444.fc   al.dyn3  alpha2F.dat dyna2F
>  elph.gamma.6  gamma1.ps  lambda  matdyn.out.dos
> a2F.dos3   Al444.freq al.dyn4  al.ph.agr   elph_dir
>  elph.gamma.7  gamma2.dat lambda.dat  matdyn.out.freq
> a2F.dos4   Al444.freq.gp  al.dyn5  al.scf.fit.in   elph.gamma.1
>  elph.gamma.8  gamma2.ps  lambda.in   matdyn.out.freq.new
> a2F.dos5   al_disp_0.dat  al.dyn6  al.scf.fit.out  elph.gamma.10
> elph.gamma.9  gamma3.dat lambda.out  phonon.dos
> a2F.dos6   al_disp_0.ps   al.dyn7  al.s

Re: [Pw_forum] Reg: plotting of phonon line width along high symmetry directions

[Peram sreenivasa reddy]

Dear Dr. Mitsuaki Kawamura,

Thank you very much for your response.


Is it possible to get phonon plot in tetra example by manual extraction of
data from the case.dyn files?

Thanking you.




On Thu, May 4, 2017 at 7:46 PM, Mitsuaki Kawamura <
mkawam...@issp.u-tokyo.ac.jp> wrote:

> Dear Dr. P.V.SREENIVASA REDDY
>
> The file "gam.lines" in this list has the line width (\gamma_{q \nu}) of
> all computed q points.
>
> For the other topic, " Tetra_example in QE_6.1 example
> PHnon/tetra_example",
> electron_phonon = "tetra_lambda" together with the Fourier interpolation
> (by using q2r.x and matdyn.x) has not been supported yet.
>
> Best regards,
> Mitsuaki Kawamura
>
> --
> --
> Dr. Mitsuaki Kawamura
> Software Advancement Team
> Supercomputer Section
> Materials Design and Characterization Laboratory
> The Institute for Solid State Physics, Kashiwa, Japan
>  e-mail : mkawam...@issp.u-tokyo.ac.jp
> ------
>
>
>
> From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
> Behalf Of Peram sreenivasa reddy
> Sent: Thursday, May 4, 2017 1:02 PM
> To: PWSCF Forum 
> Subject: [Pw_forum] Reg: plotting of phonon line width along high symmetry
> directions
>
> Dear PWSCF,
> I successfully installed QE.6.1 version. Here my main aim to get λq and ωq
> around different high symmetry point like phonon dispersion plot.
> I successfully run the Aluminium example in PHonon/example03. The
> genarated files are as follows.
>
> a2F.dos1   a2F.dos8   al.dyn1  al.elph.in  disp.in
> elph.gamma.4  gamma10.ps gamma.disp.out  matdyn.in.freq.new   TMP
> a2F.dos10  a2F.dos9   al.dyn2  al.elph.out disp.out
>  elph.gamma.5  gamma1.dat gamma_test.agr  matdyn.modes
> a2F.dos2   Al444.fc   al.dyn3  alpha2F.dat dyna2F
>  elph.gamma.6  gamma1.ps  lambda  matdyn.out.dos
> a2F.dos3   Al444.freq al.dyn4  al.ph.agr   elph_dir
>  elph.gamma.7  gamma2.dat lambda.dat  matdyn.out.freq
> a2F.dos4   Al444.freq.gp  al.dyn5  al.scf.fit.in   elph.gamma.1
>  elph.gamma.8  gamma2.ps  lambda.in   matdyn.out.freq.new
> a2F.dos5   al_disp_0.dat  al.dyn6  al.scf.fit.out  elph.gamma.10
> elph.gamma.9  gamma3.dat lambda.out  phonon.dos
> a2F.dos6   al_disp_0.ps   al.dyn7  al.scf.in   elph.gamma.2
>  gam.lines gamma3.ps  matdyn.in.dos   q2r.in
> a2F.dos7   al.dyn0al.dyn8  al.scf.out  elph.gamma.3
>  gamma10.dat   gamma.disp.in  matdyn.in.freq  q2r.out
> Here i did phonon calculations with q grid nq1=4, nq2=4, nq3=4. It is
> creating 10 number of al.dyn files and 10 number of elph.gamma files.
> Here my problem is how to get phonon line-widths for a hole BZ like phonon
> dispersion.
> I can plot individual elph.gamma file with the following script
>
> elph.gamma.10
> 0 300
> gamma10.dat
> gamma10.ps
> 0.0
> 20.0
> 0.0
> But i want a complete integrated within the BZ. So, what i need to do to
> get total line width for each acoustic phonon mode.
> Please help me in this regard.
> Thanking you.
>
>
>
>
> --
> P.V.SREENIVASA REDDY
> Research Scholar
> Department of Physics
> Indian Institute of Technology
> Hyderabad
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum




-- 
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*Research ScholarDepartment of Physics *
*Indian Institute of Technology*
*Hyderabad*
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[Pw_forum] Reg: Tetra_example in QE_6.1 example PHnon/tetra_example

[Peram sreenivasa reddy]

Dear PWSCF,

I can able to run the tetra_example file in the
Example/PHonon/tetra_example.

After successful run i am getting the following files.

al.dyn0   al.dyn1.elph.1  al.dyn3.elph.3  al.dyn5.elph.5
al.dyn7.elph.7  al.dyn9.elph.9  al.ph.out   lambda.out  TMP
al.dyn1   al.dyn2 al.dyn4 al.dyn6
al.dyn8 al.elph.in  al.scf.in
al.dyn10  al.dyn2.elph.2  al.dyn4.elph.4  al.dyn6.elph.6
al.dyn8.elph.8  al.elph.out al.scf.out
al.dyn10.elph.10  al.dyn3 al.dyn5 al.dyn7
al.dyn9 al.ph.inlambda.in

with these files i want to plot the phonon dispersion within the BZ.
When i try to use q2r.in as shown bellow

 &input
  zasr='simple',  fildyn='al.dyn', flfrc='Al444.fc', la2F=.true.
 /

It is giving error in q2r.out like bellow.

Program Q2R v.6.1 (svn rev. 13369) starts on  4May2017 at  7:52:41

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
  URL http://www.quantum-espresso.org";,
 in publications or presentations arising from this work. More details
at
 http://www.quantum-espresso.org/quote

 Serial version

 reading grid info from file al.dyn0
  reading force constants from file al.dyn1
  nqs=8
 q=  -0.1250  0.1250  0.1250

 %%
 Error in routine init (1):
 q not allowed
 %%

 stopping ...

What i need to do to overcome the error and get the phonon dispersion plot.
And also i want to plot λq and ωq around the different high symmetry points
within the BZ.

Please suggest some way to get things.

Thanking you.


-- 
*P.V.SREENIVASA REDDY*

*Research ScholarDepartment of Physics*
*Indian Institute of Technology*
*Hyderabad*
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[Pw_forum] Reg: plotting of phonon line width along high symmetry directions

[Peram sreenivasa reddy]

Dear PWSCF,

I successfully installed QE.6.1 version. Here my main aim to get λq and ωq
around different high symmetry point like phonon dispersion plot.

I successfully run the Aluminium example in PHonon/example03. The genarated
files are as follows.

a2F.dos1   a2F.dos8   al.dyn1  al.elph.in  disp.in
elph.gamma.4  gamma10.ps gamma.disp.out  matdyn.in.freq.new   TMP
a2F.dos10  a2F.dos9   al.dyn2  al.elph.out disp.out
elph.gamma.5  gamma1.dat gamma_test.agr  matdyn.modes
a2F.dos2   Al444.fc   al.dyn3  alpha2F.dat dyna2F
elph.gamma.6  gamma1.ps  lambda  matdyn.out.dos
a2F.dos3   Al444.freq al.dyn4  al.ph.agr   elph_dir
elph.gamma.7  gamma2.dat lambda.dat  matdyn.out.freq
a2F.dos4   Al444.freq.gp  al.dyn5  al.scf.fit.in   elph.gamma.1
elph.gamma.8  gamma2.ps  lambda.in   matdyn.out.freq.new
a2F.dos5   al_disp_0.dat  al.dyn6  al.scf.fit.out  elph.gamma.10
elph.gamma.9  gamma3.dat lambda.out  phonon.dos
a2F.dos6   al_disp_0.ps   al.dyn7  al.scf.in   elph.gamma.2
gam.lines gamma3.ps  matdyn.in.dos   q2r.in
a2F.dos7   al.dyn0al.dyn8  al.scf.out  elph.gamma.3
gamma10.dat   gamma.disp.in  matdyn.in.freq  q2r.out

Here i did phonon calculations with q grid nq1=4, nq2=4, nq3=4. It is
creating 10 number of al.dyn files and 10 number of elph.gamma files.

Here my problem is how to get phonon line-widths for a hole BZ like phonon
dispersion.

I can plot individual elph.gamma file with the following script

elph.gamma.10
0 300
gamma10.dat
gamma10.ps
0.0
20.0
0.0

But i want a complete integrated within the BZ. So, what i need to do to
get total line width for each acoustic phonon mode.

Please help me in this regard.

Thanking you.




-- 
*P.V.SREENIVASA REDDY*

*Research ScholarDepartment of Physics*
*Indian Institute of Technology*
*Hyderabad*
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Re: [Pw_forum] Reg: alpha2f.x executable is not created while installation with 6.1 version

[Peram sreenivasa reddy]

Dear Dr. Mitsuaki Kawamura,

Thank you for your reply.

So can i use lambda.x executable to run the following input as given in the
example.

cat > lambda.in << EOF
&input
  ne = 500,
  ltetra = 2,
  fildyn = "al.dyn",
  mustar = 0.1,
  prefix = "$TMP_DIR/aluminum",

-

Thanking you.



On Tue, Apr 25, 2017 at 1:59 PM, Mitsuaki Kawamura <
mkawam...@issp.u-tokyo.ac.jp> wrote:

> Dear Dr. P.V.SREENIVASA REDDY
>
> alpha2f.x have not been contained in QE 6.1 yet. Only branch-dependent
> electron-phonon coupling constant (\lambda_{q \nu}) can be computed in that
> example.
>
> Best regards,
> Mitsuaki Kawamura
>
> From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
> Behalf Of Peram sreenivasa reddy
> Sent: Tuesday, April 25, 2017 4:19 PM
> To: PWSCF Forum 
> Subject: [Pw_forum] Reg: alpha2f.x executable is not created while
> installation with 6.1 version
>
> Dear PWSCF,
> I am trying to installing the 6.1 version of PWSCF. After the installation
> i am not able to get alpha2f.x executable in bin folder.
> I  am getting any errors while installation. but to run example file in
> PHnon/tera_example the alpha2f.x is needed.
> Please give suggestions in this regard?
> Thanking you.
>
>
> --
> P.V.SREENIVASA REDDY
> Research Scholar
> Department of Physics
> Indian Institute of Technology
> Hyderabad
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



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*Research ScholarDepartment of Physics *
*Indian Institute of Technology*
*Hyderabad*
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[Pw_forum] Reg: alpha2f.x executable is not created while installation with 6.1 version

[Peram sreenivasa reddy]

Dear PWSCF,

I am trying to installing the 6.1 version of PWSCF. After the installation
i am not able to get alpha2f.x executable in bin folder.

I  am getting any errors while installation. but to run example file in
PHnon/tera_example the alpha2f.x is needed.

Please give suggestions in this regard?

Thanking you.

-- 
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*Research ScholarDepartment of Physics*
*Indian Institute of Technology*
*Hyderabad*
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Re: [Pw_forum] Reg: error while running tetra_example in PHonon examples in 6.1 version

[Peram sreenivasa reddy]

Dear Dr. Mitsuaki Kawamura,

Thank you very much for your quick response.

I will try your suggestion and get back to you.

Thanking you.


On Tue, Apr 25, 2017 at 10:12 AM, Mitsuaki Kawamura <
mkawam...@issp.u-tokyo.ac.jp> wrote:

> Dear Dr. P.V.SREENIVASA REDDY
>
> The tetrahedron method in the DFPT calculation works only together with
> the "New XML I/O" module.
> However this I/O module is not activated in the default configuration.
> Therefore, please build QE as
> $ ./configure --enable-xml
> $ make
> I am sorry for my too short information in the previous e-mail.
>
> Activation of the new XML I/O will become the default setting in the next
> version which will be released sooner or later.
>
> Best regards,
> Mitsuaki Kawamura
>
> --
> --
> Dr. Mitsuaki Kawamura
> Software Advancement Team
> Supercomputer Section
> Materials Design and Characterization Laboratory
> The Institute for Solid State Physics, Kashiwa, Japan
> e-mail : mkawam...@issp.u-tokyo.ac.jp
> --
>
> From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
> Behalf Of Peram sreenivasa reddy
> Sent: Tuesday, April 25, 2017 1:07 PM
> To: PWSCF Forum 
> Subject: [Pw_forum] Reg: error while running tetra_example in PHonon
> examples in 6.1 version
>
> Dear PWSCF,
> I am trying new 6.1 version of PWSCF for phonon calculations.
> I am trying to run the examples inside PHonon/tetra_example for aluminium.
> Here i am giving my complete input.
>
> #!/bin/bash
> #PBS -N teat_al
> #PBS -q workq
> #PBS -l select=1:ncpus=1:mpiprocs=16:ompthreads=1
>
> DEVICE="mlx4_0" #connectX3
> PORT="1"
>
> # FCA
> #export OMPI_MCA_coll_fca_enable="1"
> #export OMPI_MCA_coll_fca_np="0"
> #FCAOPTIONS="-x fca_ib_dev_name=${DEVICE}"
>
>
> export OMPI_MCA_btl_openib_if_include="${DEVICE}:${PORT}"
> export OMPI_MCA_mpi_paffinity_alone="1"
> export OMPI_MCA_rmaps_base_schedule_policy="slot"
> export OMPI_MCA_btl_openib_use_message_coalescing="1"
> export OMPI_MCA_rmaps_base_dist_hca="${DEVICE}:${PORT}"
> export OMPI_MCA_btl="self,openib,sm"
>
> # MXM
> export OMPI_MCA_pml="cm"
> export OMPI_MCA_mtl="mxm"
> export OMPI_MCA_mtl_mxm_np="0"
>
> MXMOPTIONS="-x MXM_RDMA_PORTS=${DEVICE}:${PORT}"
> MXMOPTIONS="$MXMOPTIONS -x MXM_TLS=ud,shm,self -x
> MXM_SHM_RNDV_THRESH=32768 -x KMP_BLOCKTIME=0"
>
> cd $PBS_O_WORKDIR
>
> cat $PBS_NODEFILE | sort> hostfile.pbs
> cat $PBS_NODEFILE | sort -u > nodefile.pbs
> sed -e "s/.bmc.pdb.local//g" -i nodefile.pbs
> HOSTFILE=nodefile.pbs
>
> PPN=1
> TMP_DIR=/home/kanchana/sreenivas/pwscf/SnP/PH_test_
> with_6.1/tetra_example/test1/TMP
> mpirun=/opt/apps/openmpi/intel/bin/mpirun
> exe_pw=/home/kanchana/QE_6.1/qe-6.1/bin/pw.x
> exe_ph=/home/kanchana/QE_6.1/qe-6.1/bin/ph.x
> exe_dy=/home/kanchana/QE_6.1/qe-6.1/bin/dynmat.x
> exe_al2f=/home/kanchana/QE_6.1/qe-6.1/bin/alpha2f.x
> number_of_cores=1
>
>
> #
> #  SCF at k-mesh good enough for phonons
> #
> cat > al.scf.in << EOF
> &CONTROL
>  calculation = 'scf' ,
> prefix='aluminum',
> pseudo_dir = '/opt/apps/pseudo',
> outdir='$TMP_DIR/'
> /
> &SYSTEM
>ibrav = 2,
>celldm(1) = 7.628216862d0,
>  nat = 1,
> ntyp = 1,
>  ecutwfc = 40.0 ,
>  ecutrho = 150 ,
>  occupations = 'tetrahedra_opt' ,
> /
>  &ELECTRONS
> /
> ATOMIC_SPECIES
>  Al   26.98000  Al.pbe-n-rrkjus_psl.0.1.UPF
> ATOMIC_POSITIONS alat
>  Al  0.00.00.0
> K_POINTS automatic
>  8 8 8 0 0 0
> EOF
> time -p ${mpirun} --bind-to core -n $number_of_cores --map-by
> ppr:$PPN:node \
> -x MLX5_SINGLE_THREADED=1 \
> -x MLX5_STALL_NUM_LOOP=0 ${MXMOPTIONS}
> ${FCAOPTIONS} \
> ${exe_pw} -input al.scf.in > al.scf.out 2>&1
>
> #
> # Phonon calculation
> #
> cat > al.ph.in << EOF
> Al phonon
> &INPUTPH
>prefix = 'aluminum',
>outdir = '$TMP_DIR/',
>fildyn = 'al.dyn'
>  fildvscf = 'dv',
>   fildrho = 'drho',
> ldisp = .true.,
>  lshift_q = .true.,
>   nq1 = 2,
>   nq2 = 2,
>   nq3 = 2,
> /
> EOF
>
> time -p ${mpirun} --bind-to core -n $number_of_cores --map-by
> ppr:$PPN:node \
>   

[Pw_forum] Reg: error while running tetra_example in PHonon examples in 6.1 version

[Peram sreenivasa reddy]

Dear PWSCF,

I am trying new 6.1 version of PWSCF for phonon calculations.

I am trying to run the examples inside PHonon/tetra_example for aluminium.

Here i am giving my complete input.

#!/bin/bash
#PBS -N teat_al
#PBS -q workq
#PBS -l select=1:ncpus=1:mpiprocs=16:ompthreads=1

DEVICE="mlx4_0" #connectX3
PORT="1"

# FCA
#export OMPI_MCA_coll_fca_enable="1"
#export OMPI_MCA_coll_fca_np="0"
#FCAOPTIONS="-x fca_ib_dev_name=${DEVICE}"


export OMPI_MCA_btl_openib_if_include="${DEVICE}:${PORT}"
export OMPI_MCA_mpi_paffinity_alone="1"
export OMPI_MCA_rmaps_base_schedule_policy="slot"
export OMPI_MCA_btl_openib_use_message_coalescing="1"
export OMPI_MCA_rmaps_base_dist_hca="${DEVICE}:${PORT}"
export OMPI_MCA_btl="self,openib,sm"

# MXM
export OMPI_MCA_pml="cm"
export OMPI_MCA_mtl="mxm"
export OMPI_MCA_mtl_mxm_np="0"

MXMOPTIONS="-x MXM_RDMA_PORTS=${DEVICE}:${PORT}"
MXMOPTIONS="$MXMOPTIONS -x MXM_TLS=ud,shm,self -x MXM_SHM_RNDV_THRESH=32768
-x KMP_BLOCKTIME=0"

cd $PBS_O_WORKDIR

cat $PBS_NODEFILE | sort> hostfile.pbs
cat $PBS_NODEFILE | sort -u > nodefile.pbs
sed -e "s/.bmc.pdb.local//g" -i nodefile.pbs
HOSTFILE=nodefile.pbs

PPN=1
TMP_DIR=/home/kanchana/sreenivas/pwscf/SnP/PH_test_with_6.1/tetra_example/test1/TMP
mpirun=/opt/apps/openmpi/intel/bin/mpirun
exe_pw=/home/kanchana/QE_6.1/qe-6.1/bin/pw.x
exe_ph=/home/kanchana/QE_6.1/qe-6.1/bin/ph.x
exe_dy=/home/kanchana/QE_6.1/qe-6.1/bin/dynmat.x
exe_al2f=/home/kanchana/QE_6.1/qe-6.1/bin/alpha2f.x
number_of_cores=1


#
#  SCF at k-mesh good enough for phonons
#
cat > al.scf.in << EOF
&CONTROL
 calculation = 'scf' ,
prefix='aluminum',
pseudo_dir = '/opt/apps/pseudo',
outdir='$TMP_DIR/'
/
&SYSTEM
   ibrav = 2,
   celldm(1) = 7.628216862d0,
 nat = 1,
ntyp = 1,
 ecutwfc = 40.0 ,
 ecutrho = 150 ,
 occupations = 'tetrahedra_opt' ,
/
 &ELECTRONS
/
ATOMIC_SPECIES
 Al   26.98000  Al.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS alat
 Al  0.00.00.0
K_POINTS automatic
 8 8 8 0 0 0
EOF
time -p ${mpirun} --bind-to core -n $number_of_cores --map-by ppr:$PPN:node
\
-x MLX5_SINGLE_THREADED=1 \
-x MLX5_STALL_NUM_LOOP=0 ${MXMOPTIONS}
${FCAOPTIONS} \
${exe_pw} -input al.scf.in > al.scf.out 2>&1

#
# Phonon calculation
#
cat > al.ph.in << EOF
Al phonon
&INPUTPH
   prefix = 'aluminum',
   outdir = '$TMP_DIR/',
   fildyn = 'al.dyn'
 fildvscf = 'dv',
  fildrho = 'drho',
ldisp = .true.,
 lshift_q = .true.,
  nq1 = 2,
  nq2 = 2,
  nq3 = 2,
/
EOF

time -p ${mpirun} --bind-to core -n $number_of_cores --map-by ppr:$PPN:node
\
-x MLX5_SINGLE_THREADED=1 \
-x MLX5_STALL_NUM_LOOP=0 ${MXMOPTIONS}
${FCAOPTIONS} \
${exe_ph} -input al.ph.in > al.ph.out 2>&1

#
# Electron-phonon calculation
#
cat > al.elph.in << EOF
Al electron-phonon
&INPUTPH
  prefix = 'aluminum',
  outdir = '$TMP_DIR/',
  fildyn = 'al.dyn'
fildvscf = 'dv',
 fildrho = 'drho',
   ldisp = .true.,
lshift_q = .true.,
 nq1 = 4,
 nq2 = 4,
 nq3 = 4,
 electron_phonon = "lambda_tetra"
 nk1 = 16,
 nk2 = 16,
 nk3 = 16,
/
EOF
time -p ${mpirun} --bind-to core -n $number_of_cores --map-by ppr:$PPN:node
\
-x MLX5_SINGLE_THREADED=1 \
-x MLX5_STALL_NUM_LOOP=0 ${MXMOPTIONS}
${FCAOPTIONS} \
${exe_ph} -input al.elph.in > al.elph.out 2>&1


#
# Eliashberg function
#
cat > lambda.in << EOF
&input
  ne = 500,
  ltetra = 2,
  fildyn = "al.dyn",
  mustar = 0.1,
  prefix = "$TMP_DIR/aluminum",
/
EOF
time -p ${mpirun} --bind-to core -n $number_of_cores --map-by ppr:$PPN:node
\
-x MLX5_SINGLE_THREADED=1 \
-x MLX5_STALL_NUM_LOOP=0 ${MXMOPTIONS}
${FCAOPTIONS} \
${exe_al2f} -input lambda.in > lambda.out 2>&1


it works fine for pw.x and it created al.scf.out file. But when it came to
run al.ph.in file it is giving error like bellow.


 Program PHONON v.6.1 (svn rev. 13369) starts on 25Apr2017 at  9:25:11

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
  URL http://www.quantum-espresso.org";,
 in publications or presentations arising from this work. More details
at
 http://www.quantum-espresso.org/quote

 Parallel version (MPI), running on 1 processors

 Reading data from directory:

/home/kanchana/sreenivas/pwscf/SnP/PH_test_with_6.1/tetra_example/test1/TMP/aluminum.save

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input
MXM: Got signal 11 (Segmentation fault)
 backtrace 
0  /lib64/libc.so.6(+0x32920

Re: [Pw_forum] Reg: plotting of electron phonon coupling constant like phonon dispersion plot

[Peram sreenivasa reddy]

Dear Dr. Mitsuaki Kawamura,

Thank you for your quick response. I will go with your suggestion and get
back to you.

Thanking you.

On Sun, Apr 23, 2017 at 8:38 PM, Mitsuaki Kawamura <
mkawam...@issp.u-tokyo.ac.jp> wrote:

> Dear Dr. P.V.SREENIVASA REDDY
>
> Please specify the individual q-vector and set ldisp=.false.
> e.g.
> &inputph
> ...
> ldisp=.false.
> /
> 0.5 0.5 0.5
>
> By the way, you can use the tetrahedron method for the k-integration in
> DFPT and electron-phonon computation, if you use the latest version (QE
> ver. 6.1). I recommend that.
>
> Best regards,
> Mitsuaki Kawamura
>
> --
> --
> Dr. Mitsuaki Kawamura
> Software Advancement Team
> Supercomputer Section
> Materials Design and Characterization Laboratory
> The Institute for Solid State Physics, Kashiwa, Japan
> e-mail : mkawam...@issp.u-tokyo.ac.jp
> --
>
>
>
> From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
> Behalf Of Peram sreenivasa reddy
> Sent: Sunday, April 23, 2017 11:36 PM
> To: PWSCF Forum ; pw_us...@pwscf.org
> Subject: [Pw_forum] Reg: plotting of electron phonon coupling constant
> like phonon dispersion plot
>
> Dear PWSCF
> Is it possible to plot electron-phonon coupling constant like phonon
> dispersion along different high symmetry points. I am using 4.3.2 standard
> version.
>
> I can able to get electron-phonon coupling constant for total system by
> using lambda.x program. But i want to plot the same along different high
> symmetry points.
> Plese suggest any possible ways.
>
>
> Thanking you
>
>
>
> --
> P.V.SREENIVASA REDDY
> Research Scholar
> Department of Physics
> Indian Institute of Technology
> Hyderabad
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



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*Research ScholarDepartment of Physics *
*Indian Institute of Technology*
*Hyderabad*
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[Pw_forum] Reg: plotting of electron phonon coupling constant like phonon dispersion plot

[Peram sreenivasa reddy]

Dear PWSCF

Is it possible to plot electron-phonon coupling constant like phonon
dispersion along different high symmetry points. I am using 4.3.2 standard
version.


I can able to get electron-phonon coupling constant for total system by
using lambda.x program. But i want to plot the same along different high
symmetry points.

Plese suggest any possible ways.



Thanking you


-- 
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*Research ScholarDepartment of Physics*
*Indian Institute of Technology*
*Hyderabad*
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[Pw_forum] Reg: How to get mode dependent lamda and phonon line width (gamma)

[Peram sreenivasa reddy]

Dear Forum,


I can able to calculate the lamda value for total dispersion using
lambda.x. But i need to calculate mode dependent lambda value and mode
dependent phonon line width.
I have small confusion, In elph file i can find lambda value and gamma
value. Can i separate these values manually and plot like as phonon
dispersion. Is this way will give fine result or not. Or is there any other
way?

Any suggestion can be acceptable ...


Thanking you ...



-- 
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*Research ScholarDepartment of Physics *
*Indian Institute of Technology*
*Hyderabad*
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[Pw_forum] Reg: How to get mode dependent lamda and phonon line width (gamma)

[Peram sreenivasa reddy]

Dear Forum,

I can able to calculate the lamda value for total dispersion using
lambda.x. But i need to calculate mode dependent lambda value and mode
dependent phonon line width.
I have small confusion, In elph file i can find lambda value and gamma
value. Can i separate these values manually and plot like as phonon
dispersion. Is this way will give fine result or not. Or is there any other
way?

Any suggestion can be acceptable ...


Thanking you ...

-- 
*P.V.SREENIVASA REDDY*

*Research ScholarDepartment of Physics *
*Indian Institute of Technology*
*Hyderabad*
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[Pw_forum] Reg: Difference in phonon plot form reciprocal vectors path to conventional vectors path.

[Peram sreenivasa reddy]

Dear Forum,

I plotted phonon dispersion for Al_FCC as shown in example inside
"PlotPhon" folder in 5.1 QE version. I tried with both conventional vectors
and reciprocal vectors as given bellow

Reciprocal
1   0.000  0.000  0.000   G
50  0.500 -0.000  0.500   X
50  0.000  0.000  0.000   G
50  0.500  0.500  0.500   L
50  0.500 -0.000  0.500   X
50  0.750  0.250  0.500   W
50  0.500  0.500  0.500   L


conventional
1   0.000  0.000  0.000   G
50  1.000  0.000  0.000   X
50  1.000  1.000  1.000   G
50  0.500  0.500  0.500   L
50  1.000  0.000  0.000   X
50  1.000  0.500  0.000   W
50  0.500  0.500  0.500   L

After plotting i observed that the two plots are not same. Here i attached
the both plots. I want to know why the difference between the two plots?

If i want to take a path by using xcrysden i can not get Gamma point as
(1,1,1). How to convert conventional mode to reciprocal mode?


In journals people reporting only with reciprocal vectors. Can we report
the phonon plot with conventional vectors path?

With conventional path only i am getting smooth plot, but with reciprocal i
am getting sharp edges at high symmetry points. Why this difference?


Thank you very much in advance ...

Thanking you ..





-- 
*P.V.SREENIVASA REDDY*

*Research ScholarDepartment of Physics *
*Indian Institute of Technology*
*Hyderabad*


Al444.Thz_reciprocal.pdf
Description: Adobe PDF document


Al444.Thz_conventional.pdf
Description: Adobe PDF document
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Re: [Pw_forum] Reg: Need of Full relativistic PS for SOC calculations

[Peram sreenivasa reddy]

Dear Carsten Fortmann,

Thank you very much  for you help. I will go through it and get back to you
for further steps.

Thanking you .

On Mon, Mar 2, 2015 at 3:27 AM, Carsten Fortmann <
carsten.fortm...@quantumwise.com> wrote:

> have a look at the sg15 database for optimized normconserving vanderbilt
> pseudopotentials (onsvpsp)
> http://fpmd.ucdavis.edu/qso/potentials/sg15_oncv/
>
> under elements/ you'll find for each element you want the pseudo in upf
> format ready to use in pwscf AND the input file (*.dat) that was used to
> make the pseudopotential. these pseudopotentials are scalar
> relativistic. to make them fully relativistic, you'll have to run the
> same input file
> through the onsvpsp code by don hamann. you'll find the oncvpsp code
> here:
>
> http://www.mat-simresearch.com/oncvpsp-3.0.0.tar.gz
>
> after extracting the archive, and compiling the code (works best on a
> linux/unix machine), you'll find the script run_r.sh in the tests
> directory. run that script together with the sg15 input file and you'll
> get a well optimized fully relativistic pseudopotential.
>
> hth, carsten
>
>
> On 02/28/2015 07:10 PM, Peram sreenivasa reddy wrote:
> > Dear Forum,
> >
> > I want to do phonon calculations with including Spin orbit coupling.
> >
> > Is there any possibility to get full relativistic Norm-conserving pseudo
> > potentials.
> >
> > My systems containing Sc, Al, In, Au, Pb, Sn and Pd atoms.
> >
> > All suggestions are accepted.
> >
> > Thank you in advance ..
> >
> >
> >
> > ___
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> > Pw_forum@pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
> --
> Carsten Fortmann
> Scientific Software Developer
> QuantumWise A/S
> Lersø Parkalle
> 2100 Copenhagen
> Denmark
>
> Phone: +45 699 01 888
> Fax:   +45 698 02 801
> skype: carsten.fortmann
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> http://pwscf.org/mailman/listinfo/pw_forum
>



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[Pw_forum] Reg: Need of Full relativistic PS for SOC calculations

[Peram sreenivasa reddy]

Dear Forum,

I want to do phonon calculations with including Spin orbit coupling.

Is there any possibility to get full relativistic Norm-conserving pseudo
potentials.

My systems containing Sc, Al, In, Au, Pb, Sn and Pd atoms.

All suggestions are accepted.

Thank you in advance ..

-- 
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*Research ScholarDepartment of Physics *
*Indian Institute of Technology*
*Hyderabad*
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[Pw_forum] Reg: How to calculate mode dependent lambda values

[Peram sreenivasa reddy]

Dear pw_forum,

Presently i am working on a superconducting compounds.

I can able to get the lambda and Tc values by using lambda.x executable.

i want to calculate the mode dependent lambda values as shown in the Figure
6 of the following reference.

http://scitation.aip.org/docserver/fulltext/aip/journal/jap/116/1/1.4887355.pdf?expires=1415367426&id=id&accname=2114499&checksum=F39E0948663EE819BEB4AC2629C0E3A1

i want to know how to calculate the mode dependent lambda values.

Any suggestions will be acceptable ...

Thank you very much in advance.

-- 
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*Research ScholarDepartment of Physics *
*Indian Institute of Technology*
*Hyderabad*
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[Pw_forum] The unit of omega_log

[Peram sreenivasa reddy]

It is in the units of "K"


On Tue, Aug 19, 2014 at 4:14 AM, flying_lw at yeah.net 
wrote:

> Dear all QE users,
>
> I am using QE v 5.0.2 to calculate the Tc of MgB2. After the
> electron-phonon calculation, lambda, omega_log and Tc were obtained by
> using lambda.x. But I'm confused about the unit of omega_log in lambda.out,
> is the unit meV or cm-1 ? or K?
>
> Any help will be appreciated.
>
> Wei Liu
> Jilin University
> --
> flying_lw at yeah.net
>
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[Pw_forum] Reg: q is not a vector in the dense grid.

[Peram sreenivasa reddy]

Dear Sridhar,

Thank you very much for your explanation regarding the error.

It helped me a lot.

Thank you.


On Sun, Jun 1, 2014 at 9:48 AM, Sridhar Sadasivam 
wrote:

> If you want to compute electron-phonon interaction for a phonon of
> wavevector q, you will need electron wavefunctions at k and k+q. Thus your
> grid for scf should always be a multiple of your q-point grid for phonon
> calculations. Since 8 is a multiple of 2 and 4 but not 6, you are getting
> this error. Hope that helps.
> Sridhar
> Purdue University
>
>
> On Sun, Jun 1, 2014 at 9:36 AM, Peram sreenivasa reddy <
> peramsreenivas at gmail.com> wrote:
>
>> Dear Pwscf,
>>
>>
>> In my phonon calculations i got some error.
>>
>> For nq1=2, nq2=2, nq3=2 and nq1=4, nq2=4, nq3=4 i did not get any errors.
>>
>> But for nq1=6, nq2=6, nq3=6 grid i got the bellow error.
>>
>> Diagonalizing the dynamical matrix
>>
>>  q = (   -0.16667   0.16667  -0.16667 )
>>
>>
>>  **
>>  omega( 1) =   1.218152 [THz] =  40.633179 [cm-1]
>>  omega( 2) =   1.218152 [THz] =  40.633179 [cm-1]
>>  omega( 3) =   2.760322 [THz] =  92.074433 [cm-1]
>>  omega( 4) =   3.157206 [THz] = 105.313054 [cm-1]
>>  omega( 5) =   3.157206 [THz] = 105.313054 [cm-1]
>>  omega( 6) =   3.160843 [THz] = 105.434373 [cm-1]
>>  omega( 7) =   6.119555 [THz] = 204.126381 [cm-1]
>>  omega( 8) =   6.129602 [THz] = 204.461528 [cm-1]
>>  omega( 9) =   6.129602 [THz] = 204.461528 [cm-1]
>>  omega(10) =   9.495441 [THz] = 316.733825 [cm-1]
>>  omega(11) =   9.521102 [THz] = 317.589790 [cm-1]
>>  omega(12) =   9.521102 [THz] = 317.589790 [cm-1]
>>
>>  **
>>
>>  Mode symmetry, C_3v (3m)   point group:
>>
>>  omega(  1 -  2) = 40.6  [cm-1]   --> EL_3
>>  omega(  3 -  3) = 92.1  [cm-1]   --> A_1  L_1
>>  omega(  4 -  5) =105.3  [cm-1]   --> EL_3
>>  omega(  6 -  6) =105.4  [cm-1]   --> A_1  L_1
>>  omega(  7 -  7) =204.1  [cm-1]   --> A_1  L_1
>>  omega(  8 -  9) =204.5  [cm-1]   --> EL_3
>>  omega( 10 - 10) =316.7  [cm-1]   --> A_1  L_1
>>  omega( 11 - 12) =317.6  [cm-1]   --> EL_3
>>
>>
>>  **
>>  electron-phonon interaction  ...
>>
>>
>>
>>  
>> %%
>>  from elphsum : error # 3
>>  q is not a vector in the dense grid
>>
>>  
>> %%
>>
>>  stopping ...
>>
>>
>>  
>> %%
>>  from elphsum : error # 3
>>  q is not a vector in the dense grid
>>
>>  
>> %%
>>
>> This error came after completing my first q point.
>>
>>
>> Is this q grid is correct for the given k points mesh?
>>
>> Is it better to increase it to nq1=8, nq2=8, nq3=8. ?
>>
>> Thank you very much in advance.
>>
>>
>>
>>
>>
>>
>>
>> --
>> *P.V.SREENIVASA REDDY*
>>
>> *Research ScholarDepartment of Physics *
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
*P.V.SREENIVASA REDDY*

*Research Scholar Department of Physics *
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[Pw_forum] Reg: q is not a vector in the dense grid.

[Peram sreenivasa reddy]

Dear Pwscf,


In my phonon calculations i got some error.

For nq1=2, nq2=2, nq3=2 and nq1=4, nq2=4, nq3=4 i did not get any errors.

But for nq1=6, nq2=6, nq3=6 grid i got the bellow error.

Diagonalizing the dynamical matrix

 q = (   -0.16667   0.16667  -0.16667 )

 **
 omega( 1) =   1.218152 [THz] =  40.633179 [cm-1]
 omega( 2) =   1.218152 [THz] =  40.633179 [cm-1]
 omega( 3) =   2.760322 [THz] =  92.074433 [cm-1]
 omega( 4) =   3.157206 [THz] = 105.313054 [cm-1]
 omega( 5) =   3.157206 [THz] = 105.313054 [cm-1]
 omega( 6) =   3.160843 [THz] = 105.434373 [cm-1]
 omega( 7) =   6.119555 [THz] = 204.126381 [cm-1]
 omega( 8) =   6.129602 [THz] = 204.461528 [cm-1]
 omega( 9) =   6.129602 [THz] = 204.461528 [cm-1]
 omega(10) =   9.495441 [THz] = 316.733825 [cm-1]
 omega(11) =   9.521102 [THz] = 317.589790 [cm-1]
 omega(12) =   9.521102 [THz] = 317.589790 [cm-1]
 **

 Mode symmetry, C_3v (3m)   point group:

 omega(  1 -  2) = 40.6  [cm-1]   --> EL_3
 omega(  3 -  3) = 92.1  [cm-1]   --> A_1  L_1
 omega(  4 -  5) =105.3  [cm-1]   --> EL_3
 omega(  6 -  6) =105.4  [cm-1]   --> A_1  L_1
 omega(  7 -  7) =204.1  [cm-1]   --> A_1  L_1
 omega(  8 -  9) =204.5  [cm-1]   --> EL_3
 omega( 10 - 10) =316.7  [cm-1]   --> A_1  L_1
 omega( 11 - 12) =317.6  [cm-1]   --> EL_3

 **
 electron-phonon interaction  ...


 %%
 from elphsum : error # 3
 q is not a vector in the dense grid
 %%

 stopping ...

 %%
 from elphsum : error # 3
 q is not a vector in the dense grid
 %%

This error came after completing my first q point.


Is this q grid is correct for the given k points mesh?

Is it better to increase it to nq1=8, nq2=8, nq3=8. ?

Thank you very much in advance.







-- 
*P.V.SREENIVASA REDDY*

*Research ScholarDepartment of Physics *
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[Pw_forum] Reg: To calculate EOS using Quantum espresso.

[Peram sreenivasa reddy]

Dear Sanjeev,

Thank you very much for your clarification.


On Sun, Jun 1, 2014 at 9:14 AM, Sanjeev Gupta 
wrote:

> yes, it is bulk modulus.
>
>
> On Sat, May 31, 2014 at 8:33 PM, Peram sreenivasa reddy <
> peramsreenivas at gmail.com> wrote:
>
>> Dear Paolo Giannozz Sir,
>>
>> Thank you very much for your replay.
>>
>> I gone thorough the the ev.f90 file.
>>
>> My system is cubic. I created the input file according to the ev.f90.
>> i got out file like this bellow
>>
>>
>> # equation of state: birch 1st order.  chisq = 0.9801D-07
>> # a0 = 11.11 a.u., k0 = 1829 kbar, dk0 =  3.70 d2k0 =  0.000 emin =
>> -301.09409
>> # a0 =  5.880 Ang,* k0 = 182.9 GPa*,  V0 = 343.058 (a.u.)^3,  V0 =
>> 50.836 A^3
>>
>> #
>> # Lat.Par E_calcE_fit   E_diffPressure  Enthalpy
>> # a.u.  Ry   RyRyGPa   Ry
>> #
>>  11.096-301.09469-301.09405-0.00064   0.80 -301.07622
>>  11.022-301.09296-301.09279-0.00017   4.69 -300.98618
>>  10.947-301.08950-301.08963 0.00014   8.98 -300.88943
>>  10.870-301.08408-301.08439 0.00031  13.68 -300.78540
>>  10.792-301.07652-301.07685 0.00033  18.86 -300.67353
>>  10.714-301.06650-301.06679 0.00029  24.57 -300.55307
>>  10.511-301.02888-301.02883-0.5  41.52 -300.20946
>>  10.301-300.96888-300.96853-0.00034  63.26 -299.79377
>>  10.082-300.87934-300.87948 0.00014  91.37 -299.28816
>>
>>
>> I just want to know one thing. In this file *k0 = 182.9 GPa*  is bulk
>> modulus value or something else ?.
>>
>> Thank you very much in advance.
>>
>>
>>
>> On Fri, May 30, 2014 at 4:43 PM, Paolo Giannozzi <
>> paolo.giannozzi at uniud.it> wrote:
>>
>>> On Thu, 2014-05-29 at 12:41 +0530, Peram sreenivasa reddy wrote:
>>>
>>> >I want to calculate the equation of state by using Quamtum
>>> > Espresso.
>>>
>>> see code PW/tools/ev.f90
>>>
>>> P.
>>>
>>> --
>>>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>>>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>>  Phone +39-0432-558216, fax +39-0432-558222
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> *P.V.SREENIVASA REDDY*
>>
>> *Research ScholarDepartment of Physics *
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> With Best Regards,
>
> 
> Dr. Sanjeev Kumar Gupta
> Fulbright Post-Doctoral Scholar
> Dept. of Physics
> Michigan Technological University
> 1400 Townsend Drive, Houghton
> MI 49931, USA
> 
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
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>



-- 
*P.V.SREENIVASA REDDY*

*Research Scholar Department of Physics *
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[Pw_forum] Reg: To calculate EOS using Quantum espresso.

[Peram sreenivasa reddy]

Dear Paolo Giannozz Sir,

Thank you very much for your replay.

I gone thorough the the ev.f90 file.

My system is cubic. I created the input file according to the ev.f90.
i got out file like this bellow


# equation of state: birch 1st order.  chisq = 0.9801D-07
# a0 = 11.11 a.u., k0 = 1829 kbar, dk0 =  3.70 d2k0 =  0.000 emin =
-301.09409
# a0 =  5.880 Ang,* k0 = 182.9 GPa*,  V0 = 343.058 (a.u.)^3,  V0 = 50.836
A^3

#
# Lat.Par E_calcE_fit   E_diffPressure  Enthalpy
# a.u.  Ry   RyRyGPa   Ry
#
 11.096-301.09469-301.09405-0.00064   0.80 -301.07622
 11.022-301.09296-301.09279-0.00017   4.69 -300.98618
 10.947-301.08950-301.08963 0.00014   8.98 -300.88943
 10.870-301.08408-301.08439 0.00031  13.68 -300.78540
 10.792-301.07652-301.07685 0.00033  18.86 -300.67353
 10.714-301.06650-301.06679 0.00029  24.57 -300.55307
 10.511-301.02888-301.02883-0.5  41.52 -300.20946
 10.301-300.96888-300.96853-0.00034  63.26 -299.79377
 10.082-300.87934-300.87948 0.00014  91.37 -299.28816


I just want to know one thing. In this file *k0 = 182.9 GPa*  is bulk
modulus value or something else ?.

Thank you very much in advance.



On Fri, May 30, 2014 at 4:43 PM, Paolo Giannozzi 
wrote:

> On Thu, 2014-05-29 at 12:41 +0530, Peram sreenivasa reddy wrote:
>
> >I want to calculate the equation of state by using Quamtum
> > Espresso.
>
> see code PW/tools/ev.f90
>
> P.
>
> --
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
*P.V.SREENIVASA REDDY*

*Research ScholarDepartment of Physics *
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[Pw_forum] Reg: To calculate EOS using Quantum espresso.

[Peram sreenivasa reddy]

Dear PWSCF Forum,

   I want to calculate the equation of state by using Quamtum Espresso.

I have the Volume and total energy values for different lattice parameter
values of the same compound.

Now i want to to calculate the equation of state by using Quantum Espresso.

Please help me.

Thank you very much in advance.

Thanking you.

-- 
*P.V.SREENIVASA REDDY*

*Research ScholarDepartment of Physics *
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[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?

[Peram sreenivasa reddy]

Dear Paolo Giannozzi Sir,

Thank you very much for your reply. I will look in to this and get back to
you.

Thank you.



On Tue, Apr 1, 2014 at 10:30 PM, Paolo Giannozzi
wrote:

> Look at the displacement patterns: they correspond to
> rigid translations of all atoms. T_1u, G_15, G_4-, are
> symmetry labels (G stands for Gamma) for threefold
> degenerate odd-parity (u, -) irreducible representation
> of cubic groups.
>
> P.
>
> On Tue, 2014-04-01 at 19:53 +0530, Peram sreenivasa reddy wrote:
> >  Dear xirainbow,
> >
> >
> > Thank you very much  for your replay.
> >
> >
> >
> > In my case.dyn1 file (given bellow), the  omega(1), omega(2) and
> > omega(3)  have same values as -16.572332 [cm-1]. In my plot i got
> > imaginary for only one mode along gamma to X direction. In case.ph.out
> > file the same only it is writing as bellow
> >
> > omega(  1 -  3) =-16.6  [cm-1]   --> T_1u G_15  G_4- I
> >   omega(  4 -  6) =122.3  [cm-1]   --> T_1u G_15  G_4- I
> >   omega(  7 -  9) =145.0  [cm-1]   --> T_2g G_25' G_5+ R
> >   omega( 10 - 12) =258.5  [cm-1]   --> T_1u G_15  G_4- I
> >
> >
> > My question is
> >
> >
> > I want to know among T_1u, G_15 and  G_4- , which is belongs to that
> > imaginary one?. and This is due to which atom ?.
> >
> >
> > Here i am giving the case.dyn1 file
> >
> > Dynamical matrix file
> >
> >   34  2 12.9257258  0.000  0.000  0.000  0.000
> > 0.000
> >
> >1  'X  '83145.5895442744
> >
> >2  'Y  '43628.1015381455
> >
> >3  'Z  '24592.5885412130
> >
> > 11  0.250  0.250  0.250
> > 21  0.750  0.750  0.750
> > 32  0.000  0.000  0.500
> > 43  0.000  0.000  0.000
> >
> >
> >
> >   Diagonalizing the dynamical matrix
> >
> >  q = (0.0   0.0   0.0 )
> >
> >
>  **
> >  omega( 1) =  -0.496826 [THz] = -16.572332 [cm-1]
> >  ( -0.474725  0.00 -0.149266  0.00  0.011949  0.00 )
> >  ( -0.474725  0.00 -0.149266  0.00  0.011949  0.00 )
> >  ( -0.478986  0.00 -0.150606  0.00  0.012057  0.00 )
> >  ( -0.478907  0.00 -0.150581  0.00  0.012055  0.00 )
> >  omega( 2) =  -0.496826 [THz] = -16.572332 [cm-1]
> >  (  0.115254  0.00 -0.389580  0.00 -0.287630  0.00 )
> >  (  0.115254  0.00 -0.389580  0.00 -0.287630  0.00 )
> >  (  0.116289  0.00 -0.393077  0.00 -0.290211  0.00 )
> >  (  0.116269  0.00 -0.393012  0.00 -0.290163  0.00 )
> >  omega( 3) =  -0.496826 [THz] = -16.572332 [cm-1]
> >  ( -0.095601  0.00  0.271540  0.00 -0.406095  0.00 )
> >  ( -0.095601  0.00  0.271540  0.00 -0.406095  0.00 )
> >  ( -0.096459  0.00  0.273977  0.00 -0.409740  0.00 )
> >  ( -0.096443  0.00  0.273932  0.00 -0.409672  0.00 )
> >  omega( 4) =   3.667733 [THz] = 122.342418 [cm-1]
> >  ( -0.030936  0.00  0.147451  0.00  0.112884  0.00 )
> >  ( -0.030936  0.00  0.147451  0.00  0.112884  0.00 )
> >  (  0.148268  0.00 -0.706706  0.00 -0.541030  0.00 )
> >  ( -0.055722  0.00  0.265593  0.00  0.203329  0.00 )
> >  omega( 5) =   3.667733 [THz] = 122.342418 [cm-1]
> >  ( -0.178977  0.00 -0.054189  0.00  0.021734  0.00 )
> >  ( -0.178977  0.00 -0.054189  0.00  0.021734  0.00 )
> >  (  0.857803  0.00  0.259716  0.00 -0.104167  0.00 )
> >  ( -0.322379  0.00 -0.097606  0.00  0.039148  0.00 )
> >  omega( 6) =   3.667733 [THz] = 122.342418 [cm-1]
> >  (  0.049515  0.00 -0.103746  0.00  0.149085  0.00 )
> >  (  0.049515  0.00 -0.103746  0.00  0.149085  0.00 )
> >  ( -0.237317  0.00  0.497237  0.00 -0.714539  0.00 )
> >  (  0.089188  0.00 -0.186871  0.00  0.268537  0.00 )
> >  omega( 7) =   4.346354 [THz] = 144.978757 [cm-1]
> >  ( -0.661366  0.00 -0.216095  0.00  0.126085  0.00 )
> >  (  0.661366  0.00  0.216095  0.00 -0.126085  0.00 )
> >  (  0.00  0.00  0.00  0.00  0.00  0.00 )
> >  (  0.00  0.00  0.00  0.

[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?

[Peram sreenivasa reddy]

Dear  Lima,

Thank you very much for your replay.  i will go through it and get back to
you.

Thank you.





On Tue, Apr 1, 2014 at 7:42 PM, Filipe Camargo Dalmatti Alves Lima <
flima at if.usp.br> wrote:

> It is because you did not finish all the steps to analyse the data.
>
> I got a similar problem before and I remember it is possible to obtain a
> file that has as the vectors of the modes that can be viewed in the
> xcrysden. Unfortunately I don't run simulations phonon simulations anymore,
> I couldn't remember everything I did in the past.
>
> I am pasting a manual section that explains it in details. (I also change
> the color to red the point I think might solve your issue.)
>
>
> 4.2 Calculation of interatomic force constants in real space
>
> First, dynamical matrices are calculated and saved for a suitable uniform
> grid of *q*-vectors (only those in the Irreducible Brillouin Zone of the
> crystal are needed). Although this can be done one *q*-vector at the
> time, a simpler procedure is to specify variable ldisp=.true. and to set
> variables nq1, nq2,nq3 to some suitable Monkhorst-Pack grid, that will be
> automatically generated, centered at [image: $ \bf q$] = 0 .
>
> Second, code q2r.x reads the dynamical matrices produced in the preceding
> step and Fourier-transform them, writing a file of Interatomic Force
> Constants in real space, up to a distance that depends on the size of the
> grid of *q*-vectors. Input documentation in the header of
> PHonon/PH/q2r.f90.
>
> *Program matdyn.x may be used to produce phonon modes and frequencies at
> any q using the Interatomic Force Constants file as input. Input
> documentation in the header of PHonon/PH/matdyn.f90.*
>
> See Example 02 for a complete calculation of phonon dispersions in AlAs.
>
> source:
> http://www.quantum-espresso.org/wp-content/uploads/Doc/ph_user_guide/node1.html
>
>
> I hope it will solve your issue.
>
>
> Best regards,
>
>
> Filipe
>
>
> On Tue, Apr 1, 2014 at 8:49 AM, Peram sreenivasa reddy <
> peramsreenivas at gmail.com> wrote:
>
>> Dear xirainbow,
>>
>> Thank you very much for your replay.
>>
>> In that case.dyn1 file also it is giving same only as in the case.ph.out
>> file.
>>
>> Please give me more clarification.
>>
>> Thanking you.
>>
>>
>>
>> On Tue, Apr 1, 2014 at 3:15 PM, xirainbow  wrote:
>>
>>> You can find the answer at the end of  *.dyn* files.
>>>
>>> On Mon, Mar 31, 2014 at 11:10 PM, Peram sreenivasa reddy
>>>  wrote:
>>> > Dear Pwscf,
>>> >
>>> > In my phonon calculations i got one imaginary mode in gamma to X
>>> direction.
>>> > I want to know which mode it is? and due to which atom it is happening?
>>> >
>>> > I checked the case.ph.out file. In this file it is given like below.
>>> >
>>> > Mode symmetry, O_h (m-3m)  point group:
>>> >   omega(  1 -  3) =-16.6  [cm-1]   --> T_1u G_15  G_4- I
>>> >   omega(  4 -  6) =122.3  [cm-1]   --> T_1u G_15  G_4- I
>>> >   omega(  7 -  9) =145.0  [cm-1]   --> T_2g G_25' G_5+ R
>>> >   omega( 10 - 12) =258.5  [cm-1]   --> T_1u G_15  G_4- I
>>> >
>>> > Here i am attaching the case.agr file
>>> >
>>> > Here all acoustic modes are given with same frequency. How can know
>>> that
>>> > particular mode name.
>>> >
>>> >
>>> >  My system is X2YZ type. How can i know this imaginary mode is due to
>>> which
>>> > atom. I plotted partial phonon density of states also. But all atoms
>>> are
>>> > giving same contribution in this acoustic mode region.
>>> >
>>> >  Thank you in advance.
>>> >
>>> >
>>> >
>>> > ___
>>> > Pw_forum mailing list
>>> > Pw_forum at pwscf.org
>>> > http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>>
>>>
>>> --
>>> 
>>> Hui Wang
>>> School of physics, Henan University of Science and Technology, Henan,
>>> China
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> _
> Filipe Camargo Dalmatti Alves Lima
> PhD Student
> University of S?o Paulo, Physics Institute, Materials Physics Department,
> Nanomol Group, Brazil.
> Phones:(11) 3091-6881  (USP)
> (11) 97408-2755 (Vivo)
>
> ___
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> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?

[Peram sreenivasa reddy]

m-1]
 ( -0.014667  0.00 -0.145314  0.00 -0.075552  0.00 )
 ( -0.014667  0.00 -0.145314  0.00 -0.075552  0.00 )
 (  0.006659  0.00  0.065976  0.00  0.034302  0.00 )
 (  0.086496  0.00  0.856945  0.00  0.445546  0.00 )
 **
Thank you.



On Tue, Apr 1, 2014 at 7:28 PM, xirainbow  wrote:

> Dear
> In my calculation, the end of the *.dyn1 file looks like the following
> content:
>
> " Diagonalizing the dynamical matrix
>
>  q = (0.0   0.0   0.0 )
>
>  **
>  omega( 1) =   XX [THz] =  XX [cm-1]
>  (  0.142825  0.00  0.142825  0.00  0.323621  0.00 )
>  ( -0.142825  0.00 -0.142825  0.00  0.323621  0.00 )
>  ( -0.142825  0.00  0.142825  0.00  0.323621  0.00 )
>  (  0.142825  0.00 -0.142825  0.00  0.323621  0.00 )
>  omega( 2) =   XX [THz] =  XX [cm-1]
>  ( -0.226720  0.00  0.264038  0.00 -0.002735  0.00 )
>  ( -0.226720  0.00  0.264038  0.00  0.002735  0.00 )
>  ( -0.269604  0.00  0.301664  0.00 -0.041874  0.00 )
>  ( -0.269604  0.00  0.301664  0.000000  0.041874  0.00 )
>
> ..."
>
> On Tue, Apr 1, 2014 at 7:49 PM, Peram sreenivasa reddy
>  wrote:
> > Dear xirainbow,
> >
> > Thank you very much for your replay.
> >
> > In that case.dyn1 file also it is giving same only as in the case.ph.out
> > file.
> >
> > Please give me more clarification.
> >
> > Thanking you.
> >
> >
> > On Tue, Apr 1, 2014 at 3:15 PM, xirainbow  wrote:
> >>
> >> You can find the answer at the end of  *.dyn* files.
> >>
> >> On Mon, Mar 31, 2014 at 11:10 PM, Peram sreenivasa reddy
> >>  wrote:
> >> > Dear Pwscf,
> >> >
> >> > In my phonon calculations i got one imaginary mode in gamma to X
> >> > direction.
> >> > I want to know which mode it is? and due to which atom it is
> happening?
> >> >
> >> > I checked the case.ph.out file. In this file it is given like below.
> >> >
> >> > Mode symmetry, O_h (m-3m)  point group:
> >> >   omega(  1 -  3) =-16.6  [cm-1]   --> T_1u G_15  G_4- I
> >> >   omega(  4 -  6) =122.3  [cm-1]   --> T_1u G_15  G_4- I
> >> >   omega(  7 -  9) =145.0  [cm-1]   --> T_2g G_25' G_5+ R
> >> >   omega( 10 - 12) =258.5  [cm-1]   --> T_1u G_15  G_4- I
> >> >
> >> > Here i am attaching the case.agr file
> >> >
> >> > Here all acoustic modes are given with same frequency. How can know
> that
> >> > particular mode name.
> >> >
> >> >
> >> >  My system is X2YZ type. How can i know this imaginary mode is due to
> >> > which
> >> > atom. I plotted partial phonon density of states also. But all atoms
> are
> >> > giving same contribution in this acoustic mode region.
> >> >
> >> >  Thank you in advance.
> >> >
> >> >
> >> >
> >> > ___
> >> > Pw_forum mailing list
> >> > Pw_forum at pwscf.org
> >> > http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >>
> >>
> >> --
> >> 
> >> Hui Wang
> >> School of physics, Henan University of Science and Technology, Henan,
> >> China
> >> ___
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >
> >
> >
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> 
> Hui Wang
> School of physics, Henan University of Science and Technology, Henan, China
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?

[Peram sreenivasa reddy]

Dear xirainbow,

Thank you very much for your replay.

In that case.dyn1 file also it is giving same only as in the case.ph.out
file.

Please give me more clarification.

Thanking you.


On Tue, Apr 1, 2014 at 3:15 PM, xirainbow  wrote:

> You can find the answer at the end of  *.dyn* files.
>
> On Mon, Mar 31, 2014 at 11:10 PM, Peram sreenivasa reddy
>  wrote:
> > Dear Pwscf,
> >
> > In my phonon calculations i got one imaginary mode in gamma to X
> direction.
> > I want to know which mode it is? and due to which atom it is happening?
> >
> > I checked the case.ph.out file. In this file it is given like below.
> >
> > Mode symmetry, O_h (m-3m)  point group:
> >   omega(  1 -  3) =-16.6  [cm-1]   --> T_1u G_15  G_4- I
> >   omega(  4 -  6) =122.3  [cm-1]   --> T_1u G_15  G_4- I
> >   omega(  7 -  9) =145.0  [cm-1]   --> T_2g G_25' G_5+ R
> >   omega( 10 - 12) =258.5  [cm-1]   --> T_1u G_15  G_4- I
> >
> > Here i am attaching the case.agr file
> >
> > Here all acoustic modes are given with same frequency. How can know that
> > particular mode name.
> >
> >
> >  My system is X2YZ type. How can i know this imaginary mode is due to
> which
> > atom. I plotted partial phonon density of states also. But all atoms are
> > giving same contribution in this acoustic mode region.
> >
> >  Thank you in advance.
> >
> >
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> 
> Hui Wang
> School of physics, Henan University of Science and Technology, Henan, China
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?

[Peram sreenivasa reddy]

Dear Pwscf,

In my phonon calculations i got one imaginary mode in gamma to X direction.
I want to know which mode it is? and due to which atom it is happening?

I checked the case.ph.out file. In this file it is given like below.

Mode symmetry, O_h (m-3m)  point group:
  omega(  1 -  3) =-16.6  [cm-1]   --> T_1u G_15  G_4- I
  omega(  4 -  6) =122.3  [cm-1]   --> T_1u G_15  G_4- I
  omega(  7 -  9) =145.0  [cm-1]   --> T_2g G_25' G_5+ R
  omega( 10 - 12) =258.5  [cm-1]   --> T_1u G_15  G_4- I

Here i am attaching the case.agr file

Here all acoustic modes are given with same frequency. How can know that
particular mode name.


 My system is X2YZ type. How can i know this imaginary mode is due to which
atom. I plotted partial phonon density of states also. But all atoms are
giving same contribution in this acoustic mode region.

 Thank you in advance.
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[Pw_forum] Reg: Is there any other option instead of increasing " nbnd " values in pwscf

[Peram sreenivasa reddy]

Dear Pwscf,

I am getting warning like as shown below in my case.ph.out file



Possibly too few bands at point   32   0.37500   0.37500   0.37500

Possibly too few bands at point   33   0.37500   0.37500  -0.5

Possibly too few bands at point   34   0.37500  -0.5  -0.5

Possibly too few bands at point   35  -0.5  -0.5  -0.5


Is there any other option instead of increasing " nbnd "  values in pwscf.
why because if i increase nbnd values optionally the calculations are time
taking.

Please suggest any other option.


thanking you
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[Pw_forum] Reg: Is there any other option instead of increasing " nbnd " values in pwscf

[Peram sreenivasa reddy]

Dear Pwscf,

I am getting warning like as shown below in my case.ph.out file



Possibly too few bands at point   32   0.37500   0.37500   0.37500

Possibly too few bands at point   33   0.37500   0.37500  -0.5

Possibly too few bands at point   34   0.37500  -0.5  -0.5

Possibly too few bands at point   35  -0.5  -0.5  -0.5


Is there any other option instead of increasing " nbnd "  values in pwscf.
why because if i increase nbnd values optionally the calculations are time
taking.

Please suggest any other option.


thanking you
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[Pw_forum] Reg: Is QE completely dependent on system parameters?

[Peram sreenivasa reddy]

Dear Pwscf,

  Recently i did some calculations in HPC and some in workstation. when
i did HPC i did not get imaginary frequencies in my phonon band. When i did
it in work station i got negative frequencies. So, i just want to know that
the Quantum Espresso is completely dependent on system parameters.

Thank you in advance...
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[Pw_forum] Reg: Is Pseudopotential should be same for all elements?

[Peram sreenivasa reddy]

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...
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[Pw_forum] Reg: Tc value for particular degauss values

[Peram sreenivasa reddy]

Dear Lorenzo,

I used the two input options. But the calculations are crashed.


I am giving the input file below.


cat > $NAME.scf.fit.in << EOF
 &control
calculation = 'scf'
restart_mode='from_scratch',
prefix='$NAME',
verbosity = 'high',
pseudo_dir = '/home/pseudo',
outdir='./tmp/'
 /
 &system
ibrav=  1, celldm(1) =9.802013, nat=8, ntyp=2,
nbnd=70,
ecutwfc =80.0,
ecutrho =320.0
occupations = 'smearing',
smearing = 'gaussian',
degauss = 0.08,
la2F = .true.,
 /
 &electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
Nb 92.906Nb.pbe-mt_fhi.UPF
Al 26.982Al.pbe-mt_fhi.UPF
ATOMIC_POSITIONS
Nb 0.25 0.00 0.50
Nb 0.75 0.00 0.50
Nb 0.50 0.75 0.00
Nb 0.50 0.25 0.00
Nb 0.00 0.50 0.75
Nb 0.00 0.50 0.25
Al 0.00 0.00 0.00
Al 0.50 0.50 0.50

K_POINTS {automatic}
8 8 8 0 0 0
EOF

/opt/intel/impi/3.2.1/bin64/mpiexec -machinefile $PBS_NODEFILE -np 32
/home/gvacrc/espresso-4.3.2/bin/pw.x < $NAME.scf.fit.in > $NAME.scf.fit.out


#SCF at k-mesh good enough for phonos

cat > $NAME.scf.in << EOF
 &control
calculation = 'scf'
restart_mode='from_scratch',
prefix='$NAME',
verbosity = 'high',
pseudo_dir = '/home/pseudo',
outdir='./tmp/'
 /
 &system
ibrav=  1, celldm(1) =9.802013, nat=8, ntyp=2,
nbnd=70,
ecutwfc =80.0,
ecutrho =320.0
occupations = 'smearing',
smearing = 'gaussian',
 degauss = 0.08,
 /
 &electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
Nb 92.906Nb.pbe-mt_fhi.UPF
Al 26.982Al.pbe-mt_fhi.UPF
ATOMIC_POSITIONS
Nb 0.25 0.00 0.50
Nb 0.75 0.00 0.50
Nb 0.50 0.75 0.00
Nb 0.50 0.25 0.00
Nb 0.00 0.50 0.75
Nb 0.00 0.50 0.25
Al 0.00 0.00 0.00
Al 0.50 0.50 0.50
K_POINTS {automatic}
4 4 4 0 0 0
EOF
/opt/intel/impi/3.2.1/bin64/mpiexec -machinefile $PBS_NODEFILE -np 32
/home/gvacrc/espresso-4.3.2/bin/pw.x < $NAME.scf.in > $NAME.scf.out

#phonons at Gamma
cat > $NAME.elph.in << EOF

 &inputph
  tr2_ph=1.0d-16,
  prefix='$NAME',
  fildvscf='Nb3Al',
  el_ph_sigma=0.01--
  el_ph_nsigma=80,-- options given by you.
  amass(1)=92.906,
  amass(2)=26.982,
  alpha_mix(1)=0.1,
  outdir='./tmp/',
  fildyn='$NAME.dyn',
  elph=.true.,
  trans=.true.,
  ldisp=.true.
  nq1=2, nq2=2, nq3=2
/
EOF

help me in this case.

17,18


On Sat, Jan 4, 2014 at 11:50 AM, Peram sreenivasa reddy <
peramsreenivas at gmail.com> wrote:

> Dear Lorenzo,
>
> Thank you very much for your replay.
>
> As you told if i include the two options in my input file/script file can
> i get the values up to 0.08.
>
>
> Thanking you ...
>
>
>
> On Fri, Jan 3, 2014 at 11:05 PM, Lorenzo Paulatto <
> lorenzo.paulatto at impmc.upmc.fr> wrote:
>
>> Dear Param,
>> the electron phonon calculation does not use the vale of sigma from the
>> electronic caculation, but a series of values that you specify in the
>> phonon input.
>>
>> I'm not sure if these variables are documented, if they are not, use e.g.:
>>
>>  el_ph_sigma=0.01,
>>  el_ph_nsigma=50,
>>
>> Which means 50 values of smearing from 0.01Ry to 50*0.01 Ry = 0.5 Ry
>>
>>
>> cheers
>> --
>> Dr. Lorenzo Paulatto
>> IdR @ IMPMC -- CNRS & Universit? Paris 6
>> phone:+33 (0)1 44275 084 / skype: paulatz
>> www:  http://www-int.impmc.upmc.fr/~paulatto/
>> mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
>
>
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[Pw_forum] Reg: Tc value for particular degauss values

[Peram sreenivasa reddy]

Dear Lorenzo,

Thank you very much for your replay.

As you told if i include the two options in my input file/script file can i
get the values up to 0.08.


Thanking you ...


On Fri, Jan 3, 2014 at 11:05 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> Dear Param,
> the electron phonon calculation does not use the vale of sigma from the
> electronic caculation, but a series of values that you specify in the
> phonon input.
>
> I'm not sure if these variables are documented, if they are not, use e.g.:
>
>  el_ph_sigma=0.01,
>  el_ph_nsigma=50,
>
> Which means 50 values of smearing from 0.01Ry to 50*0.01 Ry = 0.5 Ry
>
>
> cheers
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> phone:+33 (0)1 44275 084 / skype: paulatz
> www:  http://www-int.impmc.upmc.fr/~paulatto/
> mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] Reg: Tc value for particular degauss values

[Peram sreenivasa reddy]

Dear Forum,

Presently i am working on a superconducting compounds with cubic structure.

In my calculations i used degauss as "degauss=0.08"


But in my lamda.out file I did not find the Tc value for the corresponding
degauss=0.08 value.

It is giving values in the degauss range of 0.005 to 0.05 only.

How can i increase it up to my desired value.

Here i am giving my lambda.in  and lambda.out files.

Thank you very much in advance for any help.
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[Pw_forum] Reg: Tc value for particular degauss values

[Peram sreenivasa reddy]

Dear Forum,

Presently i am working on a superconducting compounds with cubic structure.

In my calculations i used degauss as "degauss=0.08"


But in my lamda.out file I did not find the Tc value for the corresponding
degauss=0.08 value.

It is giving values in the degauss range of 0.005 to 0.05 only.

How can i increase it up to my desired value.

Here i am giving my lamda.in and lamda.out files.

Thank you very much in advance for any help.
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[Pw_forum] How to distinguish phonon modes?

[Peram sreenivasa reddy]

Dear Park,

You can check case.ph.out file to know about the each mode.


On Mon, Dec 2, 2013 at 7:58 AM, Kyeong-hyun Park wrote:

> Dear all,
>
> Hi, this question might have been asked already. Please direct me to the
> previous post if you know of any similar issue discussed already. I tried
> to find, but I couldn't.
>
> After the phonon dispersion calculation, I get the 'si.freq' and '
> si.freq.gp'
> I was able to plot along different directions, but how would I extract a
> specific phonon mode (for example, LA or TA1) from the frequency data file.
> I need to use only one mode of frequencies to do my calculation. Please
> help.
>
> Thank you in advance,
> Kyeong Park
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] NaN values in QHA.out file

[Peram sreenivasa reddy]

Please check is there any imaginary frequencies.


On Mon, Nov 4, 2013 at 12:24 AM, henry odhiambo  wrote:

> Hello all,
>
> The QHA calculation seems to be running well but I cannot get values for
> F_vib and entropy. Instead I get 'NAN'.
>
> What would be the cause?
>
> Please, help.
>
> Henry Odhiambo Otunga
> Department of Physics and Materials Science
> Maseno University
> Kenya
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
*P.V.SREENIVASA REDDY*

*Research Scholar Department of Physics *
*Indian Institute of Technology*
*Hyderabad*
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[Pw_forum] No convergence has been achieved

[Peram sreenivasa reddy]

Dear Sonu Kumar,
  With your advice i tried but still i am
getting still the same non convergence problem. Is there any way to
increase number of iterations greater than 100.

Than you in advance .


On Fri, Sep 20, 2013 at 1:09 PM, Peram sreenivasa reddy <
peramsreenivas at gmail.com> wrote:

> Dear Sonu Kumar,
>
> Thank you very much for replay.
>
> I will try your suggestion and get back to you.
>
>
> On Fri, Sep 20, 2013 at 10:26 AM, Sonu Kumar <1009ukumar at gmail.com> wrote:
>
>> Hi,
>>
>> First try to reduce your conv_thr =  1.0d-8 to 1.d-10 or may be more.
>>
>> and then check with phonon convergence tr2_ph=1.0d-14 or 1.d-16.
>>
>> hope it helps!!!
>>
>> Sonu
>> IITD
>>
>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
>
-
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[Pw_forum] About Theta_D file discription

[Peram sreenivasa reddy]

Dear pw_forum,

I am giving my Theta_D file which is generated as one of the output file
after running QHA.

I know that the First column is temperature and the second column is Debye
temperature.

I want to know what are the remaining two columns.
In Debye.f90 file it is indicated as CV_tot and coefficient. What these two
are indicating ?

# factor ===  1.
# The first   moment of phonon frequencies   : 200.29 [cm^-1]
6.07 [THz]
# The second  moment of phonon frequencies :   46946.20 [cm^-2]
43.11[THz^2]
# Debye temperature via the first   moment of phonon frequencies:
384.25[ K]
# Debye_{\infty}via the second  moment of phonon frequencies:
402.47[ K]
3.00  512.70  0.00018752  0.00018752
6.00  498.04  0.00163656  0.00163656
9.00  482.66  0.00606860  0.00606860
   12.00  459.53  0.01666791  0.01666791
   15.00  425.94  0.04088001  0.04088001
   20.00  373.58  0.14337532  0.14347501
   30.00  332.41  0.67825579  0.67834145
   40.00  330.28  1.52934594  1.52941690
   50.00  337.83  2.48113450  2.48117822
   60.00  347.09  3.42234060  3.42234636
   70.00  355.71  4.30864414  4.30863508
   80.00  363.09  5.12185893  5.12193087
   90.00  369.21  5.85523671  5.85522044
  100.00  374.22  6.50858744  6.50853649
  110.00  378.32  7.08580802  7.08578029
  120.00  381.70  7.59310901  7.59314493
  130.00  384.50  8.03771826  8.03765053
  140.00  386.83  8.42701805  8.42704144
  150.00  388.81  8.76803349  8.76794904
  160.00  390.50  9.06717130  9.06707787
  170.00  391.93  9.33011966  9.33008322
  180.00  393.17  9.56184284  9.56194230
  190.00  394.27  9.76662640  9.76671936
  200.00  395.24  9.94814538  9.94818992
  210.00  396.10 10.10953936 10.10956407
  220.00  396.88 10.25348586 10.25345863
  230.00  397.58 10.38226762 10.38224042
  240.00  398.21 10.49783224 10.49784652
  250.00  398.80 10.60184378 10.60180323
  260.00  399.33 10.69572679 10.69572173
  270.00  399.84 10.78070364 10.78065983
  280.00  400.29 10.85782588 10.85791911
  290.00  400.75 10.92800053 10.92798968
  300.00  401.16 10.99201218 10.99205501
  310.00  401.57 11.05054144 11.05052223
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[Pw_forum] About Theta_D file discription

[Peram sreenivasa reddy]

Dear pw_forum,

I am giving my Theta_D file which is generated as one of the output file
after running QHA.

I know that the First column is temperature and the second column is Debye
temperature.

I want to know what are the remaining two columns.
In Debye.f90 file it is indicated as CV_tot and coefficient. What these two
are indicating ?

# factor ===  1.
# The first   moment of phonon frequencies   : 200.29 [cm^-1]
6.07 [THz]
# The second  moment of phonon frequencies :   46946.20 [cm^-2]
43.11[THz^2]
# Debye temperature via the first   moment of phonon frequencies:
384.25[ K]
# Debye_{\infty}via the second  moment of phonon frequencies:
402.47[ K]
3.00  512.70  0.00018752  0.00018752
6.00  498.04  0.00163656  0.00163656
9.00  482.66  0.00606860  0.00606860
   12.00  459.53  0.01666791  0.01666791
   15.00  425.94  0.04088001  0.04088001
   20.00  373.58  0.14337532  0.14347501
   30.00  332.41  0.67825579  0.67834145
   40.00  330.28  1.52934594  1.52941690
   50.00  337.83  2.48113450  2.48117822
   60.00  347.09  3.42234060  3.42234636
   70.00  355.71  4.30864414  4.30863508
   80.00  363.09  5.12185893  5.12193087
   90.00  369.21  5.85523671  5.85522044
  100.00  374.22  6.50858744  6.50853649
  110.00  378.32  7.08580802  7.08578029
  120.00  381.70  7.59310901  7.59314493
  130.00  384.50  8.03771826  8.03765053
  140.00  386.83  8.42701805  8.42704144
  150.00  388.81  8.76803349  8.76794904
  160.00  390.50  9.06717130  9.06707787
  170.00  391.93  9.33011966  9.33008322
  180.00  393.17  9.56184284  9.56194230
  190.00  394.27  9.76662640  9.76671936
  200.00  395.24  9.94814538  9.94818992
  210.00  396.10 10.10953936 10.10956407
  220.00  396.88 10.25348586 10.25345863
  230.00  397.58 10.38226762 10.38224042
  240.00  398.21 10.49783224 10.49784652
  250.00  398.80 10.60184378 10.60180323
  260.00  399.33 10.69572679 10.69572173
  270.00  399.84 10.78070364 10.78065983
  280.00  400.29 10.85782588 10.85791911
  290.00  400.75 10.92800053 10.92798968
  300.00  401.16 10.99201218 10.99205501
  310.00  401.57 11.05054144 11.05052223
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[Pw_forum] Will "asr=simple", will work for Gamma point only.

[Peram sreenivasa reddy]

Dear pw_forum,

I have a question.

Will "asr=simple", will work for Gamma point only. i.e at 0 0 0 dynamical
matrices.


If i use the asr.in file to execute case.dyn2 or case.dyn3 nothing was
writing in asr.out file.

If i use it for case.dyn1 which was related to (0 0 0) dynamical matrix,
than only asr.out file consisting with modes and there frequencies.

My system have 4 atoms which will get 12 modes.

If it is like this I am getting mode frequencies like this below.

mode  cm-1  THz
  1  0.00  0.00
  2  0.00  0.00
  3  0.00  0.00
  4161.754.8492
  5161.754.8492
  6161.754.8492
  7209.566.2826
  8209.566.2826
  9209.566.2826
  10342.04   10.2542
  11342.04   10.2542
  12342.04   10.2542

In this each three modes are having same frequencies.


How can i get mode frequencies for another dynamical matrices.
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[Pw_forum] want to calculate Thermal expansion coefficient and Gruneisen parameter

[Peram sreenivasa reddy]

Dear pw_forum members,

   I want to study thermal properties of a X2YZ type compound. I run QHA
successfully. In that QHA.out file i am getting only Cv, Free energy,
Internal energy and Entropy.

  I want to calculate Thermal expansion coefficient and Gruneisen parameter.

Please advise me how to calculate these two parameters.
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[Pw_forum] Reg: starting_magnetization

[Peram sreenivasa reddy]

Dear Axel,

  Is it necessary to use three time i.e for each atom or two
times is sufficient for spin up and down.

Thanking you..


On Sat, Jun 22, 2013 at 12:32 PM, Axel Kohlmeyer  wrote:

> Suggest you what?
>
> --
> Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
> International Centre for Theoretical Physics, Trieste. Italy.
>
> -Original Message-
> From: Peram sreenivasa reddy 
> Sender: pw_forum-bounces at pwscf.org
> Date: Sat, 22 Jun 2013 11:17:23
> To: PWSCF Forum
> Reply-To: PWSCF Forum 
> Subject: [Pw_forum] Reg: starting_magnetization
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
*P.V.SREENIVASA REDDY*
*Research Scholar
Department of Physics *
*Indian Institute of Technology*
*Hyderabad*
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[Pw_forum] Reg: starting_magnetization

[Peram sreenivasa reddy]

Dear Forum,
  I have a doubt regarding the 'starting_magnetization'. I
have X2YZ type magnetic system . My script is shown below..

*&system
ibrav = 2,
celldm(1) = 12.925725762,
nat = 4,
ntyp = 3,
occupations = 'smearing',
nspin = 2,
starting_magnetization(1)=0.7,
starting_magnetization(2)=0.7,
smearing = 'methfessel-paxton',
ecutwfc = 45,
degauss = 0.02,
ecutrho =450.0,
la2F = .true.,  *

I have three different type of atoms. For each atom am i have to give the
'starting_magnetization' option like as shown below

*starting_magnetization(1)=0.7,
starting_magnetization(2)=0.7,
starting_magnetization(3)=0.7,*

Please suggest me...

Thank you in advance...
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[Pw_forum] phonon calculation with no convergence

[Peram sreenivasa reddy]

 It is useful to reduce the "alpha_mix(1)" value. Default value is 0.7. You
can use 0.1. It will converge...

On Fri, May 31, 2013 at 7:56 AM, Sanjeev Gupta wrote:

> It is common problem, please try to look FAQ from the website.
> Further, one possible help to use alpha_mix and  nmix_ph, may solve your
> problem.
>
> Bests
> S
>
>
> On Thu, May 30, 2013 at 6:45 PM,  wrote:
>
>>  Dear all,
>> I am doing phonon calculation.
>> and it ends  with error "No convergence has been achieved "
>>
>> "  End of self-consistent calculation
>>
>>  No convergence has been achieved
>>  "
>>
>> How can I solve it? Any suggestion will be apprecieted.
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> With Best Regards,
>
> 
> Dr. Sanjeev Kumar Gupta
> Fulbright Post-Doctoral Scholar
> Dept. of Physics
> Michigan Technological University
> 1400 Townsend Drive, Houghton
> MI 49931, USA
> 
>
> ___
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[Pw_forum] Getting NaN values in QHA calculations

[Peram sreenivasa reddy]

Dear Users,

While i am doing QHA calculations I am not able to get mean
square displacements and in case.QHA.out file NaN values are coming in
F_vibration and entropy places. While running it is showing as below..

forrtl: severe (24): end-of-file during read, unit 5, file stdin
Image  PCRoutineLine
Source
Mean_square_displ  0047D58D  Unknown   Unknown  Unknown
Mean_square_displ  0047C095  Unknown   Unknown  Unknown
Mean_square_displ  00434CF0  Unknown   Unknown  Unknown
Mean_square_displ  0040537F  Unknown   Unknown  Unknown
Mean_square_displ  00404BB2  Unknown   Unknown  Unknown
Mean_square_displ  0041A24C  Unknown   Unknown  Unknown
Mean_square_displ  00401349  Unknown   Unknown  Unknown
Mean_square_displ  004011CC  Unknown   Unknown  Unknown
Mean_square_displ  00488554  Unknown   Unknown  Unknown
Mean_square_displ  004010A1  Unknown   Unknown  Unknown
mv: cannot stat `Displacements': No such file or directory
equivalent atomic symbols are not found
forrtl: severe (24): end-of-file during read, unit 5, file stdin
Image  PCRoutineLine
Source
Mean_square_displ  0047D58D  Unknown   Unknown  Unknown
Mean_square_displ  0047C095  Unknown   Unknown  Unknown
Mean_square_displ  00434CF0  Unknown   Unknown  Unknown
Mean_square_displ  0040537F  Unknown   Unknown  Unknown
Mean_square_displ  00404BB2  Unknown   Unknown  Unknown
Mean_square_displ  0041A24C  Unknown   Unknown  Unknown
Mean_square_displ  00401349  Unknown   Unknown  Unknown
Mean_square_displ  004011CC  Unknown   Unknown  Unknown
Mean_square_displ  00488554  Unknown   Unknown  Unknown
Mean_square_displ  004010A1  Unknown   Unknown  Unknown
mv: cannot stat `Displacements': No such file or directory
 ndiv from file === 343
 ndiv=== 343
5.00   12.043924100.00783003   NaN   NaN
   10.00   12.043924100.00783003   NaN   NaN
   15.00   12.043924100.00783003   NaN   NaN
   20.00   12.043924100.00783003   NaN   NaN
   25.00   12.043924100.00783003   NaN   NaN
   30.00   12.043924100.00783003   NaN   NaN
   35.00   12.043924100.00783003   NaN   NaN
   40.00   12.043924100.00783003   NaN   NaN
   45.00   12.043924100.00783003   NaN   NaN
   50.00   12.043924100.00783003   NaN   NaN
   55.00   12.043924100.00783003   NaN   NaN
   60.00   12.043924100.00783003   NaN   NaN
   65.00   12.043924100.00783003   NaN   NaN
   70.00   12.043924100.00783003   NaN   NaN
   75.00   12.043924100.00783003   NaN   NaN
   80.00   12.043924100.00783003   NaN   NaN
   85.00   12.043924100.00783003   NaN   NaN
   90.00   12.043924100.00783003   NaN   NaN
   95.00   12.043924100.00783003   NaN   NaN
  100.00   12.043924100.00783003   NaN   NaN
  105.00   12.043924100.00783003   NaN   NaN
  110.00   12.043924100.00783003   NaN   NaN
  115.00   12.043924100.00783003   NaN   NaN
  120.00   12.043924100.00783003   NaN   NaN
  125.00   12.043924100.00783003   NaN   NaN
  130.00   12.043924100.00783003   NaN   NaN
  135.00   12.043924100.00783003   NaN   NaN
  140.00   12.043924100.00783003   NaN   NaN
  145.00   12.043924100.00783003   NaN   NaN
  150.00   12.043924100.00783003   NaN   NaN
  155.00   12.043924100.00783003   NaN   NaN
  160.00   12.043924100.00783003   NaN   NaN
  165.00   12.043924100.00783003   NaN   NaN
  170.00   12.043924100.00783003   NaN   NaN
  175.00   12.043924100.00783003   NaN   NaN
  180.00   12.043924100.00783003   NaN   NaN
  185.00   12.043924100.00783003   NaN   NaN
  190.00   12.043924100.00783003   NaN   NaN
  195.00   12.043924100.00783003   NaN   NaN
  200.00   12.043924100.00783003   NaN   NaN
  205.00   12.043924100.00783003   NaN   NaN
  210.00   12.043924100.00783003   NaN   NaN
  215.00   12.043924100.00783003

[Pw_forum] Reg: How to find melting point

[Peram sreenivasa reddy]

Dear sir,
   Thank you, I also don't know. But to find thermal properties we
need the melting point temperature. I am asking that is there any
possibility to find this value theoretically.

Thanking you..

On Thu, May 23, 2013 at 10:21 AM, ??? <18733462676 at 163.com> wrote:

> Are you sure that it can do this?
>
>
> At 2013-05-23 10:45:56,"Peram sreenivasa reddy" 
> wrote:
>
> Dear users and developers,
>Can i know how to calculate melting
> point of a a inter-metallic compound. Where can i find an example file?.
>
> Thanking you
>
>
>
>
> ?? <http://shouji.163.com>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



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[Pw_forum] Reg: How to find melting point

[Peram sreenivasa reddy]

Dear users and developers,
   Can i know how to calculate melting
point of a a inter-metallic compound. Where can i find an example file?.

Thanking you
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[Pw_forum] Error in phonon calculations

[Peram sreenivasa reddy]

Dear Users,

 In  phonon calculations i am getting the CRASH file as
shown below.




%%
task # 0  from broyden : error # 1  factorization
%%


May i know what is the reason? and how to resolve it?

Thank you very much in advance...



-- 
*P.V.SREENIVASA REDDY*
*Research Scholar *
*Indian Institute of Technology*
*Hyderabad*
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[Pw_forum] Reg:Thermodynamic calculations.

[Peram sreenivasa reddy]

Dear users,
After running QHA, i am getting Cv, entropy, internal
energy and vibrational free energy in QHA.out file and also Theta_D file
separately.  I want to calculate linear expansion  coefficient , Grunsen
parameter, enthalpy , Gibbs free energy and Mean free path. May i know how
to calculate these parameters from the outputs of QHA. In some papers
authors are reporting these thermodynamic properties for the total system
and also for the individual atoms in that system. In the QHA results i am
getting these properties for individual atoms at optical part and
acoustical part  separately but not in entire range. Will any one  give
suggestions regarding these ?

Thanks in advance.
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[Pw_forum] Reg: error in phonon calculations

[Peram sreenivasa reddy]

Dear users and developers,

   In my phonon calculations i am doing with 4 4 4 q points. It is
creating 8 dynamical matrices as shown below.

Dynamical matrices for ( 4, 4, 4,)  uniform grid of q-points
 (   8q-points):
   N xq(1) xq(2) xq(3)
   1   0.0   0.0   0.0
   2  -0.25000   0.25000  -0.25000
   3   0.5  -0.5   0.5
   4   0.0   0.5   0.0
   5   0.75000  -0.25000   0.75000
   6   0.5   0.0   0.5
   7   0.0  -1.0   0.0
   8  -0.5  -1.0   0.0


For q = (   0.500   0.000   0.500 ) matrices the CRASH file  is
showing as below



%%
 task # 3
 from broyden : error # 3
 factorization
 %%

After this, the calculations are stopped.

 My input file is like below

cat > $NAME.scf.fit.in << EOF
&control
calculation = 'scf',
prefix = 'X
outdir = './tmp/'
pseudo_dir = '/home/pseudo/'
/
&system
ibrav = 2,
celldm(1) = 11.62368,
nat = 4,
ntyp = 3,
occupations = 'smearing',
smearing = 'methfessel-paxton',
ecutwfc =40,
degauss = 0.08,
ecutrho =400.0,
la2F = .true.,
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7,
conv_thr =  1.0d-8
/

K_POINTS (automatic)
8 8 8 0 0 0
EOF
mpirun -np 4  $PW_COMMAND < $NAME.scf.fit.in > $NAME.scf.fit.out

cat > $NAME.scf.in << EOF
&control
calculation = 'scf',
prefix = '$NAME'
outdir = './tmp/'
pseudo_dir = '/home/pseudo/'
/
&system
ibrav = 2,
celldm(1) = 11.62368,
nat = 4,
ntyp = 3,
occupations = 'smearing',
smearing = 'methfessel-paxton',
ecutwfc = 40,
degauss = 0.08,
ecutrho =400.0,
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7,
conv_thr =  1.0d-8
/
ATOMIC_SPECIES

ATOMIC_POSITIONS (alat)

K_POINTS (automatic)
4 4 4 0 0 0
EOF
mpirun -np 4  $PW_COMMAND < $NAME.scf.in > $NAME.scf.out


#phonons at Gamma
cat > $NAME.ph.in << EOF
Electron-phonon coefficient for X
 &inputph
  tr2_ph=1.0d-16,
  prefix='$NAME',
  fildvscf='X',
  amass(1)=xxx,
  amass(2)=,
  amass(3)=,
  outdir='./tmp/',
  fildyn='$NAME.dyn',
  alpha_mix(1)=0.1,
  elph =.true.,
  trans=.true.,
  ldisp=.true.,
  nq1=4, nq2=4, nq3=4
/
EOF
mpirun -np 4  $PH_COMMAND < $NAME.ph.in > $NAME.ph.out



This is happening for this dynamical matrix only. Can i know what is the
reason? and how to resolve it?.


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[Pw_forum] Reg: Not able to get mean square displacements for all atoms

[Peram sreenivasa reddy]

Dear all,
In my QHA calculations i am getting mean square
displacements for some atoms only. For remaining atoms it is showing like
bellow. May i know the reason please. This is happening for some compounds
only.



equivalent atomic symbols are not found
forrtl: severe (24): end-of-file during read, unit 5, file stdin
Image  PCRoutineLine
Source
Mean_square_displ  0047D58D  Unknown   Unknown  Unknown
Mean_square_displ  0047C095  Unknown   Unknown  Unknown
Mean_square_displ  00434CF0  Unknown   Unknown  Unknown
Mean_square_displ  0040537F  Unknown   Unknown  Unknown
Mean_square_displ  00404BB2  Unknown   Unknown  Unknown
Mean_square_displ  0041A24C  Unknown   Unknown  Unknown
Mean_square_displ  00401349  Unknown   Unknown  Unknown
Mean_square_displ  004011CC  Unknown   Unknown  Unknown
Mean_square_displ  00488554  Unknown   Unknown  Unknown
Mean_square_displ  004010A1  Unknown   Unknown  Unknown
mv: cannot stat `Displacements': No such file or directory
equivalent atomic symbols are not found
forrtl: severe (24): end-of-file during read, unit 5, file stdin
Image  PCRoutineLine
Source
Mean_square_displ  0047D58D  Unknown   Unknown  Unknown
Mean_square_displ  0047C095  Unknown   Unknown  Unknown
Mean_square_displ  00434CF0  Unknown   Unknown  Unknown
Mean_square_displ  0040537F  Unknown   Unknown  Unknown
Mean_square_displ  00404BB2  Unknown   Unknown  Unknown
Mean_square_displ  0041A24C  Unknown   Unknown  Unknown
Mean_square_displ  00401349  Unknown   Unknown  Unknown
Mean_square_displ  004011CC  Unknown   Unknown  Unknown
Mean_square_displ  00488554  Unknown   Unknown  Unknown
Mean_square_displ  004010A1  Unknown   Unknown  Unknown
mv: cannot stat `Displacements': No such file or directory
equivalent atomic symbols are not found
forrtl: severe (24): end-of-file during read, unit 5, file stdin
Image  PCRoutineLine
Source
Mean_square_displ  0047D58D  Unknown   Unknown  Unknown
Mean_square_displ  0047C095  Unknown   Unknown  Unknown
Mean_square_displ  00434CF0  Unknown   Unknown  Unknown
Mean_square_displ  0040537F  Unknown   Unknown  Unknown
Mean_square_displ  00404BB2  Unknown   Unknown  Unknown
Mean_square_displ  0041A24C  Unknown   Unknown  Unknown
Mean_square_displ  00401349  Unknown   Unknown  Unknown
Mean_square_displ  004011CC  Unknown   Unknown  Unknown
Mean_square_displ  00488554  Unknown   Unknown  Unknown
Mean_square_displ  004010A1  Unknown   Unknown  Unknown
mv: cannot stat `Displacements': No such file or directory

Thank you.
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[Pw_forum] Sub: Test to activate

[Peram sreenivasa reddy]

Hi,
   I am newly joining in the mailing list.

Thank you to all.
-- 
*P.V.SREENIVASA REDDY*
*Research Scholar *
*Indian Institute of Technology*
*Hyderabad*
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