[Pw_forum] Problem regarding raman calculation
Arun Kumar Manna
arunmanna at jncasr.ac.in
Thu Oct 9 07:57:51 CEST 2008
Dear Users,
Is it possible to get raman tensors at k-points other that
gamma point?. If possibe, could you please tell me how to modify $inputph
file for ph.x?.
Thanks
Arun
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> Today's Topics:
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> 1. Changelogs (Dmitry Korotin)
> 2. Re: Changelogs (Lorenzo Paulatto)
> 3. compiling HELPDOC (Nicola Marzari)
> 4. about relaxation (meghdad saeedian)
> 5. problems in phonons calculations (hania djani-ait aissa)
> 6. Re: compiling HELPDOC (Lorenzo Paulatto)
> 7. Re: problems in phonons calculations (Lorenzo Paulatto)
> 8. Re: Changelogs (Stefano Baroni)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 8 Oct 2008 13:59:36 +0600
> From: "Dmitry Korotin" <dmitry at korotin.name>
> Subject: [Pw_forum] Changelogs
> To: "PWSCF Forum" <Pw_forum at pwscf.org>
> Message-ID:
> <166cd7c60810080059w77ff4824mf7e83ab770515dd7 at mail.gmail.com>
> Content-Type: text/plain; charset=UTF-8
>
> Dear QE developers,
>
> Does some rigid list of changes in QE between versions 3.2 and 4.0 or
> 4.0.1 and 4.0.2 exists? I prefer one created by a human, not a
> computer. Does the cv2html.pl script the only possibility to get such
> kind of information?
>
> --
> Best regards,
> Dmitry Korotin
>
> Ph. D. Student,
> Institute of Metal Physics
> S. Kovalevskaya, 18
> 620041 Ekaterinburg GSP-170
> Russia
>
>
> ------------------------------
>
> Message: 2
> Date: Wed, 08 Oct 2008 09:24:32 +0200
> From: Lorenzo Paulatto <paulatto at sissa.it>
> Subject: Re: [Pw_forum] Changelogs
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <48EC6030.4030907 at sissa.it>
> Content-Type: text/plain; charset=ISO-8859-15
>
> Dmitry Korotin ha scritto:
>> Does some rigid list of changes in QE between versions 3.2 and 4.0 or
>> 4.0.1 and 4.0.2 exists? I prefer one created by a human, not a
>> computer. Does the cv2html.pl script the only possibility to get such
>> kind of information?
>>
> Dear Dmitry,
> yes and no, it is indeed the only rigid list, but there are other ways
> to see what has happened to the code:
> 1. you can see how the BUGS file has been changed to check which serious
> bugs have been fixed
> <http://www.democritos.it:8888/O-sesame/rlog?f=O-sesame/Doc/BUGS>
> 2. you can check which wanted features have been added by monitoring the
> changes in the TODO file:
> <http://www.democritos.it:8888/O-sesame/rlog?f=O-sesame/TODO>
>
> regards
>
> --
> Lorenzo Paulatto
> SISSA & DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www: http://people.sissa.it/~paulatto/
>
>
>
>
> ------------------------------
>
> Message: 3
> Date: Wed, 08 Oct 2008 11:49:21 +0300
> From: Nicola Marzari <marzari at MIT.EDU>
> Subject: [Pw_forum] compiling HELPDOC
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <48EC7411.8050307 at mit.edu>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
>
>
> Dear All,
>
> I have a problem in compiling HELPDOC (this is the new way
> in which INPUT_XX are created, from .def files).
>
> I have tcl and tcllib installed under fedora core 8, but when
> I "make" it, it complains that "can't find package tclu 0.9" .
>
> Note that I also have libxslt - the only thing missing is
> xsltproc (yum xsltproc, as suggested in the README, complains
> that no package with that name exists).
>
> Thanks,
>
> nicola
>
> --
> ---------------------------------------------------------------------
> Prof Nicola Marzari Department of Materials Science and Engineering
> 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA
> tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
>
>
> ------------------------------
>
> Message: 4
> Date: Wed, 8 Oct 2008 01:44:00 -0700 (PDT)
> From: meghdad saeedian <meghdad_saeedian at yahoo.com>
> Subject: [Pw_forum] about relaxation
> To: pw_forum at pwscf.org
> Message-ID: <719081.81629.qm at web31403.mail.mud.yahoo.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi everyone
> trying to relax my case(a large one with 24 atoms per cell) i get the
> famous error? message:
> "not orthogonal oporation"
> i do? use the symmetry-conserving Wentzecovic algorithm.
> so what's the point?
> Thanks for any comment.
>
>
>
>
>
>
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> ------------------------------
>
> Message: 5
> Date: Wed, 8 Oct 2008 09:07:56 +0000
> From: hania djani-ait aissa <djaithania at hotmail.com>
> Subject: [Pw_forum] problems in phonons calculations
> To: <pw_forum at pwscf.org>
> Message-ID: <BLU115-W16E889A0875557E7A20C40D23B0 at phx.gbl>
> Content-Type: text/plain; charset="iso-8859-1"
>
>
> Dear all,
> I am trying to calculate phonon at Gamma for insulator material with 38
> atoms /cell. I have got this error message:
> Program PHONON v.3.2.3 starts ... Today is 7Oct2008 at 19: 3:42
> Ultrasoft (Vanderbilt) Pseudopotentials
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from phq_readin : error # 1 reading inputph namelist
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> stopping ...
> I tried to figure out by checking several times, but it seems i am missing
> something...
> thanks a lot for any help.
> Hania Djani-Ait Aissa
> Centre for Development of Advanced Technologies,
> Algiers, Algeria
>
> here my input file:
> # self-consistent calculationcat > bto.scf.in << EOF &control
> calculation = 'scf' restart_mode = 'from_scratch' pseudo_dir =
> '$PSEUDO_DIR/' outdir = '$TMP_DIR/' / &system ibrav=7
> celldm(1)=7.294, celldm(3)=8.557, nat=19 ntyp=3 nbnd=84
> ecutwfc=25.0 ecutrho=180.0, / &electrons conv_thr = 1e-6,
> mixing_beta=0.2, /ATOMIC_SPECIES
> Bi 208.98 083-Bi-ca-d-vgrp_ji.uspp.UPF Ti 47.867
> Ti.pz-sp-van.UPF O 15.9994 O.pz-van_ak.UPF ATOMIC_POSITIONS Bi
> 0.00000000 0.00000000 0.561 Bi 0.00000000 0.00000000 7.994 Bi 0.00000000
> 0.00000000 1.812 Bi 0.00000000 0.00000000 6.744 Ti 0.00000000 0.00000000
> 3.208 Ti 0.00000000 0.00000000 5.347 Ti 0.00000000 0.00000000 4.2785 O
> 0.50000000 0.00000000 0.0000 O 0.00000000 0.50000000 0.0000 O
> 0.50000000 0.00000000 2.138 O 0.50000000 0.00000000 6.417 O 0.00000000
> 0.00000000 3.774 O 0.00000000 0.00000000 4.782 O 0.00000000 0.00000000
> 2.745 O 0.00000000 0.00000000 5.811 O 0.50000000 0.00000000 0.968 O
> 0.50000000 0.00000000 7.587 O 0.00000000 0.50000000 0.968 O 0.00000000
> 0.50000000 7.587 K_POINTS {automatic} 5 5 5 1 1 1EOF$ECHO " running
> self-consistent calculation in BTO...\c"$PW_COMMAND < bto.scf.in >
> bto.scf.out$ECHO " done"# phonon calculation at Gammacat > bto.phG.in <<
> EOF&inputphtr2_ph=1.0d-14,prefix='bto',epsil=.true.,amass(1)=208.98,amass(2)=47.86,amass(3)=15.99,outdir='$TMP_DIR/',fildyn='bto.dynG',/0.0
> 0.0 0.0EOF$ECHO " running the phonon calculation at
> Gamma...\c"$PH_COMMAND < bto.phG.in > bto.phG.out$ECHO " done"
>
>
> _________________________________________________________________
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> ------------------------------
>
> Message: 6
> Date: Wed, 08 Oct 2008 11:29:01 +0200
> From: Lorenzo Paulatto <paulatto at sissa.it>
> Subject: Re: [Pw_forum] compiling HELPDOC
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <48EC7D5D.8050109 at sissa.it>
> Content-Type: text/plain; charset=ISO-8859-15
>
> Nicola Marzari ha scritto:
>> I have tcl and tcllib installed under fedora core 8, but when
>> I "make" it, it complains that "can't find package tclu 0.9" .
>>
> Hi Nicola,
> tclu is part of QE-GUI, if you have downloaded it from cvs you have to
> do an "update -dP" to get the GUI files.
>
> I hope it is enough
>
> --
> Lorenzo Paulatto
> SISSA & DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www: http://people.sissa.it/~paulatto/
>
>
>
>
> ------------------------------
>
> Message: 7
> Date: Wed, 08 Oct 2008 11:51:27 +0200
> From: Lorenzo Paulatto <paulatto at sissa.it>
> Subject: Re: [Pw_forum] problems in phonons calculations
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <48EC829F.4090009 at sissa.it>
> Content-Type: text/plain; charset=ISO-8859-15
>
> hania djani-ait aissa ha scritto:
> Dear Hania,
> I don't know why this is happening, but if you leave an empty line
> before &inputph it should not happen anymore:
>
> cat > bto.phG.in << EOF
>
> &inputph
> tr2_ph=1.0d-14,
> prefix='bto',
> epsil=.true.,
> amass(1)=208.98,
> amass(2)=47.86,
> amass(3)=15.99,
> outdir='$TMP_DIR/',
> fildyn='bto.dynG',
> /
> 0.0 0.0 0.0
> EOF
>
>
> bye
>
> --
> Lorenzo Paulatto
> SISSA & DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www: http://people.sissa.it/~paulatto/
>
>
>
>
> ------------------------------
>
> Message: 8
> Date: Wed, 8 Oct 2008 13:15:57 +0200
> From: Stefano Baroni <baroni at sissa.it>
> Subject: Re: [Pw_forum] Changelogs
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <F35316C9-9A4E-485A-B11D-A85E4C2B84C5 at sissa.it>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Dmitry:
>
>>
>> Does some rigid list of changes in QE between versions 3.2 and 4.0 or
>> 4.0.1 and 4.0.2 exists?
>
> what is a "rigid" list? one written steel? ;-)
>
>> I prefer one created by a human, not a
>> computer.
>
> computers are there to do what is presumably too boring for a human to
> do
>
>> Does the cv2html.pl script the only possibility to get such
>> kind of information?
>
> if you tell us what kind of info you need, and for what purpose, it
> would probably be easier for somebody willing to help to do so
>
> cheers - Stefano
>
> ---
> Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
> Trieste
> http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
>
> La morale est une logique de l'action comme la logique est une morale
> de la pens?e - Jean Piaget
>
> Please, if possible, don't send me MS Word or PowerPoint attachments
> Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
>
>
>
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--
PhD Student
JNCASR, Bangalore-560064
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