[Pw_forum] calculation of lifetime due to anharmonic phonon-phonon interaction with QE software
JAONA RANDRIANALISOA
jaona.randrianalisoa at univ-reims.fr
Thu Jun 19 12:44:49 CEST 2014
Dear Sridhar,
Thank you for this clarification.
So do you mean that d3.x permits to calculate the third-order anharmonic
force constants for any arbitrary wavevector (which is not that i found
from the tutorial)?
Best regards,
Jaona Randrianalisoa
University of Reims
Le 19/06/2014 12:00, pw_forum-request at pwscf.org a écrit :
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> Today's Topics:
>
> 1. Re: process killed (toufik esssakhri)
> 2. Re: calculation of lifetime due to anharmonic phonon?phonon
> interaction with QE software (Sridhar Sadasivam)
> 3. Re: process killed (Giuseppe Mattioli)
> 4. problem with q2r.x (Halima Zaari)
> 5. Re: process killed (toufik esssakhri)
> 6. hi (Rohollah Zare)
> 7. Re: Transmission from PWCOND (Sclauzero Gabriele)
> 8. Re: Composition can be replaced by a background charge?
> (Stefano Baroni)
> 9. QE PSU tutorial: Problem with running band.in file
> (Goytia, Michael)
> 10. Re: hi (Lorenzo Paulatto)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 18 Jun 2014 11:06:52 +0100
> From: toufik esssakhri <tousak at hotmail.fr>
> Subject: Re: [Pw_forum] process killed
> To: forum espresso <pw_forum at pwscf.org>
> Message-ID: <DUB109-W10D95B5ADC510AF2ABFF4DAD100 at phx.gbl>
> Content-Type: text/plain; charset="iso-8859-1"
>
> thank you very much!
>
>> I'm afraid I cannot help you more than this, at least without seeing
>> your input file.
>
> this is part of my input file:
> ======================================================
> &control
> calculation='scf',
> prefix='tst-pbe0-fm5fo',
> pseudo_dir='/workdir/share/pseudo_sakhraoui',
> outdir='/home/ipcms/sakhraoui/scratch',
> restart_mode='restart',
> verbosity='high', wf_collect = .True.,
> disk_io=.true., max_seconds=40000,
> /
> &system
> ibrav=6, A=4.18, C=24.72,
> nat =38, ntyp=4,
> ecutwfc =80,
> occupations='smearing', smearing='mv', degauss=0.01,
> nspin = 2, starting_magnetization(1)=0.5,
> starting_magnetization(2)=0.5,
> starting_magnetization(3)=0.3,
> input_dft='pbe0', nqx1=2, nqx2=2, nqx3=2,
> exxdiv_treatment='gygi-baldereschi',
> /
> &electrons
> mixing_mode = 'local-TF' ,
> mixing_beta = 0.4, diagonalization = 'david' ,
> conv_thr = 1.0d-6, electron_maxstep=10000,
> /
> ATOMIC_SPECIES
> Fe1 55.85 Fe.pbe-mt_fhi.UPF
> Fe2 55.85 Fe.pbe-mt_fhi.UPF
> Rh 102.91 Rh.pbe-mt_fhi.UPF
> Mg 24.305 Mg.pbe-mt_fhi.UPF
> O 10.999 O.pbe-mt_fhi.UPF
> ATOMIC_POSITIONS {angstrom}
> ..................
> K_POINTS {automatic}
> 8 8 2 1 1 1
>
>
> ======================================================
>
>
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> ------------------------------
>
> Message: 2
> Date: Wed, 18 Jun 2014 17:42:23 +0530
> From: Sridhar Sadasivam <sridhu88 at gmail.com>
> Subject: Re: [Pw_forum] calculation of lifetime due to anharmonic
> phonon?phonon interaction with QE software
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CANTo9TvDgjidrtKB3fBOt1CuvctQcSPaG6uJ=8YU6At0qs=y_w at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> QE does not directly calculate phonon lifetimes but it is possible to
> calculate the third-order anharmonic force constants from which you can
> derive lifetime. d3.x is the program that is used to calculate
> third-order
> force constants.
> Sridhar
> Purdue University
>
>
> On Tue, Jun 17, 2014 at 10:44 PM, JAONA RANDRIANALISOA <
> jaona.randrianalisoa at univ-reims.fr> wrote:
>
>> Dear All,
>>
>> I am new user of Quantum Espresso software and my research focus
>> concerns mainly thermal properties of materials (more particularly
>> silicon nanostructures).
>>
>> I would like to know if it is possible to calculate "the lifetime due
>> to
>> anharmonic phonon?phonon interaction" with
>> arbitrary wavevectors with QE package v5.1.
>>
>> Best regards,
>>
>> Jaona Randriaalisoa, Assistant Professor
>> Universit? de Reims Champagne-Ardenne
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
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> ------------------------------
>
> Message: 3
> Date: Wed, 18 Jun 2014 14:35:13 +0200
> From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> Subject: Re: [Pw_forum] process killed
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <201406181435.14324.giuseppe.mattioli at ism.cnr.it>
> Content-Type: Text/Plain; charset="iso-8859-1"
>
>
> A general suggestion: try to simplify the calculation to the bone and
> check if it works. Then add features until you feel you have reached
> convergence, or until the calculation crashes down...
>
> Some specific suggestions:
>
>> verbosity='high'
> not necessary
>
>> wf_collect = .True.,
> not strictly necessary, and sometimes source of i/o or post processing
> error.
>
>> disk_io=.true.
>
>
> +--------------------------------------------------------------------
> Variable: disk_io
>
> Type: CHARACTER
> Default: 'low'
> Description: Specifies the amount of disk I/O activity
> 'high': save all data to disk at each SCF step
>
> 'medium': save wavefunctions at each SCF step unless
> there is a single k-point per process (in
> which
> case the behavior is the same as 'low')
>
> 'low' : store wfc in memory, save only at the end
>
> 'none': do not save anything, not even at the end
> ('scf', 'nscf', 'bands' calculations; some
> data
> may be written anyway for other
> calculations)
>
> Note that the amount of needed RAM increases as the
> amount
> of I/O decreases! IMPORTANT: default has been
> changed to 'low'.
> It is no longer needed to specify 'high' in order to
> be able
> to restart from an interrupted calculation (see
> "restart_mode")
> but you cannot restart from disk_io='none'
>
> +--------------------------------------------------------------------
>
>> ecutwfc =80,
> I suppose that you have checked the convergence of your PPs wrt
> ecutwfc in smaller systems, but 80 Ry may be a bit low...
>
>> nqx1=2, nqx2=2, nqx3=2,
>> K_POINTS {automatic}
>> 8 8 2 1 1 1
>
> A very demanding sampling! Start with something lower, e.g.
>
> nqx1=1, nqx2=1, nqx3=1,
> K_POINTS {automatic}
> 4 4 1 1 1 1
>
> or also
>
> nqx1=1, nqx2=1, nqx3=1,
> K_POINTS {automatic}
> 2 2 1 1 1 1
>
> And check if it works. Then try to use the same setup for your
> separate oxide and iron calculations (you reported that such
> calculations were fine in a
> previous message), and check whether the results obtained by using the
> "high" setup are so better than those obtained by using the "low"
> setup.
> Finally, if you still need a better sampling, then start using a
> denser k-point grid rather then a denser q-point grid, e.g.,
>
> nqx1=1, nqx2=1, nqx3=1,
> K_POINTS {automatic}
> 8 8 2 1 1 1
>
> Finally, don't forget to use this:
>
>
> +--------------------------------------------------------------------
> Variable: adaptive_thr
>
> Type: LOGICAL
> Default: .FALSE
> Description: If .TRUE. this turns on the use of an adaptive
> conv_thr for
> the inner scf loops when using EXX.
>
> +--------------------------------------------------------------------
>
> It gives a consistent speedup...
>
> HTH
> Giuseppe
>
> On Wednesday 18 June 2014 12:06:52 toufik esssakhri wrote:
>> thank you very much!
>>
>> > I'm afraid I cannot help you more than this, at least without seeing your
>> > input file.
>>
>> this is part of my input file:
>> ======================================================
>> &control
>> calculation='scf',
>> prefix='tst-pbe0-fm5fo',
>> pseudo_dir='/workdir/share/pseudo_sakhraoui',
>> outdir='/home/ipcms/sakhraoui/scratch',
>> restart_mode='restart',
>> verbosity='high', wf_collect = .True.,
>> disk_io=.true., max_seconds=40000,
>> /
>> &system
>> ibrav=6, A=4.18, C=24.72,
>> nat =38, ntyp=4,
>> ecutwfc =80,
>> occupations='smearing', smearing='mv', degauss=0.01,
>> nspin = 2, starting_magnetization(1)=0.5,
>> starting_magnetization(2)=0.5, starting_magnetization(3)=0.3,
>> input_dft='pbe0', nqx1=2, nqx2=2, nqx3=2,
>> exxdiv_treatment='gygi-baldereschi',
>> /
>> &electrons
>> mixing_mode = 'local-TF' ,
>> mixing_beta = 0.4, diagonalization = 'david' ,
>> conv_thr = 1.0d-6, electron_maxstep=10000,
>> /
>> ATOMIC_SPECIES
>> Fe1 55.85 Fe.pbe-mt_fhi.UPF
>> Fe2 55.85 Fe.pbe-mt_fhi.UPF
>> Rh 102.91 Rh.pbe-mt_fhi.UPF
>> Mg 24.305 Mg.pbe-mt_fhi.UPF
>> O 10.999 O.pbe-mt_fhi.UPF
>> ATOMIC_POSITIONS {angstrom}
>> ..................
>> K_POINTS {automatic}
>> 8 8 2 1 1 1
>>
>>
>> ======================================================
>
>
> ********************************************************
> - Article premier - Les hommes naissent et demeurent
> libres et ?gaux en droits. Les distinctions sociales
> ne peuvent ?tre fond?es que sur l'utilit? commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la libert?,
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> ********************************************************
>
> Giuseppe Mattioli
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> v. Salaria Km 29,300 - C.P. 10
> I 00015 - Monterotondo Stazione (RM)
> Tel + 39 06 90672836 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
> http://www.ism.cnr.it/english/staff/mattiolig
> ResearcherID: F-6308-2012
>
>
>
> ------------------------------
>
> Message: 4
> Date: Wed, 18 Jun 2014 12:37:27 +0000
> From: Halima Zaari <halimazaari at gmail.com>
> Subject: [Pw_forum] problem with q2r.x
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAAwk7s5qrqRBJ8m9F+OyAdnsbGHphOWcPQmZwMe_c3KJJDeTCQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear quantum espresso code users
> i tried to compute the elctron-phon coupling using the pw.x , ph.x and
> q2r.x i get this errors:
>
> q-space grid ok, #points = 32
>
> fft-check success (sum of imaginary terms < 10^-12)
>
> Preparing gamma for a2F
>
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from init : error # 1
> nc already filled: wrong q grid or wrong nr
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
>
> could you help me pleaze
> cordially
> --
> H.ZAARI
> PhD Student in laboratory of magnetism and physics of high energy
> Faculty of Sciences in Rabat - Morocco
> Email:
> * halimazaari at gmail.com <boujnah.mourad at gmail.com>*
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> ------------------------------
>
> Message: 5
> Date: Wed, 18 Jun 2014 14:07:05 +0100
> From: toufik esssakhri <tousak at hotmail.fr>
> Subject: Re: [Pw_forum] process killed
> To: forum espresso <pw_forum at pwscf.org>
> Message-ID: <DUB109-W11451220D931E9054520D1BAD100 at phx.gbl>
> Content-Type: text/plain; charset="iso-8859-1"
>
> thank you very much
> I am very happy for this discussion
> I will consider your suggestions and try
>
> cheers
> taoufik
>
>
>> From: giuseppe.mattioli at ism.cnr.it
>> To: pw_forum at pwscf.org
>> Date: Wed, 18 Jun 2014 14:35:13 +0200
>> Subject: Re: [Pw_forum] process killed
>>
>>
>> A general suggestion: try to simplify the calculation to the bone and
>> check if it works. Then add features until you feel you have reached
>> convergence, or until the calculation crashes down...
>>
>> Some specific suggestions:
>>
>> > verbosity='high'
>> not necessary
>>
>> > wf_collect = .True.,
>> not strictly necessary, and sometimes source of i/o or post processing
>> error.
>>
>> > disk_io=.true.
>>
>>
>> +--------------------------------------------------------------------
>> Variable: disk_io
>>
>> Type: CHARACTER
>> Default: 'low'
>> Description: Specifies the amount of disk I/O activity
>> 'high': save all data to disk at each SCF step
>>
>> 'medium': save wavefunctions at each SCF step
>> unless
>> there is a single k-point per process (in
>> which
>> case the behavior is the same as 'low')
>>
>> 'low' : store wfc in memory, save only at the end
>>
>> 'none': do not save anything, not even at the end
>> ('scf', 'nscf', 'bands' calculations;
>> some data
>> may be written anyway for other
>> calculations)
>>
>> Note that the amount of needed RAM increases as the
>> amount
>> of I/O decreases! IMPORTANT: default has been
>> changed to 'low'.
>> It is no longer needed to specify 'high' in order
>> to be able
>> to restart from an interrupted calculation (see
>> "restart_mode")
>> but you cannot restart from disk_io='none'
>>
>> +--------------------------------------------------------------------
>>
>> > ecutwfc =80,
>> I suppose that you have checked the convergence of your PPs wrt
>> ecutwfc in smaller systems, but 80 Ry may be a bit low...
>>
>> > nqx1=2, nqx2=2, nqx3=2,
>> > K_POINTS {automatic}
>> > 8 8 2 1 1 1
>>
>> A very demanding sampling! Start with something lower, e.g.
>>
>> nqx1=1, nqx2=1, nqx3=1,
>> K_POINTS {automatic}
>> 4 4 1 1 1 1
>>
>> or also
>>
>> nqx1=1, nqx2=1, nqx3=1,
>> K_POINTS {automatic}
>> 2 2 1 1 1 1
>>
>> And check if it works. Then try to use the same setup for your
>> separate oxide and iron calculations (you reported that such
>> calculations were fine in a
>> previous message), and check whether the results obtained by using the
>> "high" setup are so better than those obtained by using the "low"
>> setup.
>> Finally, if you still need a better sampling, then start using a
>> denser k-point grid rather then a denser q-point grid, e.g.,
>>
>> nqx1=1, nqx2=1, nqx3=1,
>> K_POINTS {automatic}
>> 8 8 2 1 1 1
>>
>> Finally, don't forget to use this:
>>
>>
>> +--------------------------------------------------------------------
>> Variable: adaptive_thr
>>
>> Type: LOGICAL
>> Default: .FALSE
>> Description: If .TRUE. this turns on the use of an adaptive
>> conv_thr for
>> the inner scf loops when using EXX.
>>
>> +--------------------------------------------------------------------
>>
>> It gives a consistent speedup...
>>
>> HTH
>> Giuseppe
>>
>> On Wednesday 18 June 2014 12:06:52 toufik esssakhri wrote:
>> > thank you very much!
>> >
>> > > I'm afraid I cannot help you more than this, at least without seeing your
>> > > input file.
>> >
>> > this is part of my input file:
>> > ======================================================
>> > &control
>> > calculation='scf',
>> > prefix='tst-pbe0-fm5fo',
>> > pseudo_dir='/workdir/share/pseudo_sakhraoui',
>> > outdir='/home/ipcms/sakhraoui/scratch',
>> > restart_mode='restart',
>> > verbosity='high', wf_collect = .True.,
>> > disk_io=.true., max_seconds=40000,
>> > /
>> > &system
>> > ibrav=6, A=4.18, C=24.72,
>> > nat =38, ntyp=4,
>> > ecutwfc =80,
>> > occupations='smearing', smearing='mv', degauss=0.01,
>> > nspin = 2, starting_magnetization(1)=0.5,
>> > starting_magnetization(2)=0.5, starting_magnetization(3)=0.3,
>> > input_dft='pbe0', nqx1=2, nqx2=2, nqx3=2,
>> > exxdiv_treatment='gygi-baldereschi',
>> > /
>> > &electrons
>> > mixing_mode = 'local-TF' ,
>> > mixing_beta = 0.4, diagonalization = 'david' ,
>> > conv_thr = 1.0d-6, electron_maxstep=10000,
>> > /
>> > ATOMIC_SPECIES
>> > Fe1 55.85 Fe.pbe-mt_fhi.UPF
>> > Fe2 55.85 Fe.pbe-mt_fhi.UPF
>> > Rh 102.91 Rh.pbe-mt_fhi.UPF
>> > Mg 24.305 Mg.pbe-mt_fhi.UPF
>> > O 10.999 O.pbe-mt_fhi.UPF
>> > ATOMIC_POSITIONS {angstrom}
>> > ..................
>> > K_POINTS {automatic}
>> > 8 8 2 1 1 1
>> >
>> >
>> > ======================================================
>>
>>
>> ********************************************************
>> - Article premier - Les hommes naissent et demeurent
>> libres et ?gaux en droits. Les distinctions sociales
>> ne peuvent ?tre fond?es que sur l'utilit? commune
>> - Article 2 - Le but de toute association politique
>> est la conservation des droits naturels et
>> imprescriptibles de l'homme. Ces droits sont la libert?,
>> la propri?t?, la s?ret? et la r?sistance ? l'oppression.
>> ********************************************************
>>
>> Giuseppe Mattioli
>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>> v. Salaria Km 29,300 - C.P. 10
>> I 00015 - Monterotondo Stazione (RM)
>> Tel + 39 06 90672836 - Fax +39 06 90672316
>> E-mail: <giuseppe.mattioli at ism.cnr.it>
>> http://www.ism.cnr.it/english/staff/mattiolig
>> ResearcherID: F-6308-2012
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
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> ------------------------------
>
> Message: 6
> Date: Wed, 18 Jun 2014 19:55:08 +0430
> From: Rohollah Zare <zare.rohollah at gmail.com>
> Subject: [Pw_forum] hi
> To: pw_forum <pw_forum at pwscf.org>
> Message-ID:
> <CAMvxwcS9uN1zNUDRN2GLnm1fd4OqPN0W6-tKTxPotsyPzpu+Tw at mail.gmail.com>
> Content-Type: text/plain; charset=UTF-8
>
> Dear all,
>
> I am trying to calculate phonon frequencies, q2r.x , matdyn.x for a
> ternary compound with pnma space group.
>
> but ????.fc file is Wrong, and error in matdyn.out is:
>
> Z* not found in file CuSbS2-dyn.fc, TO-LO splitting at q=0 will be
> absent!
>
> please help me
> thanks
>
>
> ------------------------------
>
> Message: 7
> Date: Wed, 18 Jun 2014 16:04:11 +0000
> From: "Sclauzero Gabriele" <gabriele.sclauzero at mat.ethz.ch>
> Subject: Re: [Pw_forum] Transmission from PWCOND
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <E7CD576D-D996-4E89-8CB5-7DC80E72A3D4 at ethz.ch>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Vladislav,
>
> I think there was an erroneous extra factor 2 in some PWcond
> versions between 5.0 and 5.0.2. I would stick to the latest stable
> version 5.1, recently released.
>
> Best regards,
>
>
> GS
>
>
>
>> I calculate the spin-polarized transmission for a tunnel junction
>> using the PWCOND code. The calculation is performed for each k-point
>> in the irreducible part of the Brillouin Zone separately.
>> At the end of each output file one sees the contributions to the
>> transmission from different propagating states (an example is shown
>> below for the 5.0.1 version of the code).
>>
>> ************************************************************
>> The input for PWCOND:
>>
>> &inputcond
>> outdir = '/scratch/vborisov/tmp/test/',
>> prefixl = 'lead',
>> prefixs = 'scat',
>> tran_file = 'T-k1.Ef'
>> ikind = 1,
>> iofspin = 1,
>> energy0 = 0.00d0,
>> denergy = -0.01d0,
>> ewind = 2.d0,
>> epsproj = 1.d-7,
>> delgep = 1.d-7,
>> cutplot = 3.d0,
>> nz1 = 22,
>> bds = 9.667070904
>> /
>> 1
>> 0.00347222 0.00694445 1
>> 1
>>
>>
>> A part of the output:
>>
>> --- E-Ef = 0.0000000 k = 0.0034722 0.0069444
>> --- ie = 1 ik = 1
>> Nchannels of the left tip = 1
>> Right moving states:
>> k1(2pi/a) k2(2pi/a) E-Ef (eV)
>> -0.3924556 0.0000000 0.0000000
>> Left moving states:
>> k1(2pi/a) k2(2pi/a) E-Ef (eV)
>> 0.3924556 0.0000000 0.0000000
>>
>> to transmit
>> Band j to band i transmissions and reflections:
>> j i |T_ij|^2 |R_ij|^2
>>
>> 1 --> 1 0.00014 0.99986
>> Total T_j, R_j = 0.00014 0.99986
>>
>> E-Ef(ev), T = 0.0000000 0.0001402
>> Eigenchannel decomposition:
>> # 1 0.00000 0.00014
>> 1.00000
>> T_tot 0.00000 0.28041E-03
>>
>> ************************************************************
>>
>> From this output, one would conclude that the transmission for
>> this k-point equals 0.1402E-03. However, after this result comes
>> also the eigenchannel decomposition and the T_tot value, which
>> is twice as large and equals 0.28041E-03. The same behavior is
>> observed for every other k-point. However, this discrepancy
>> does not appear for the CVS version of the code.
>>
>> Where does this factor of 2 come from in the older version?
>> Do the values of T_tot in these two versions always differ
>> by the same factor of 2?
>>
>> I would very much appreciate any assistance with this problem.
>>
>>
>> With kind regards,
>> Vladislav Borisov
>>
>> Max Planck Institute of Microstructure Physics
>> Weinberg 2, 06120, Halle (Saale), Germany
>> Tel No: +49 345 5525448
>> Fax No: +49 345 5525446
>> Email: vborisov at mpi-halle.mpg.de
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> Dr. Gabriele Sclauzero
> Materials Theory - ETHZ
> ETH Zurich, HIT G 43.2
> Wolfgang-Pauli-Str. 27
> 8093 Z?rich, Switzerland
>
> Phone +41 44 633 94 10
> Fax +41 44 633 14 59
> gabriele.sclauzero at mat.ethz.ch
> www.theory.mat.ethz.ch
>
>
>
>
> ------------------------------
>
> Message: 8
> Date: Wed, 18 Jun 2014 21:25:27 +0200
> From: Stefano Baroni <baroni at sissa.it>
> Subject: Re: [Pw_forum] Composition can be replaced by a background
> charge?
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <F44CC65A-6A48-498C-827E-8FF742CCE036 at sissa.it>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Shuai. Google is your friend. Try to google ` uniform background
> charged "quantum espresso? ?
> The first hit is the description of pw.x input variables:
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html
> Look for ?background? in that page and you should find the solution to
> your problem
> Hope this helps - SB
>
> On 16 Jun 2014, at 10:05, shuai <zhao-shuai at edu.life.kyutech.ac.jp>
> wrote:
>
>> Dear QE users,
>>
>> I had read a paper about the calculation of NH2CH=NH2PbI3
>> (dx.doi.org/10.1021/cm404006p | Chem. Mater. 2014, 26, 1485?1491). In
>> this paper, the researcher calculated the electronic structure using
>> SIESTA, and the HC(NH2)2 was ignored and a uniform background charge
>> density was added to neutralize the charge.
>> Thus, my question is whether the ESPRESSO can calculate by replacing
>> the
>> part of compound (e.g., CH3NH3 or CH(NH2)2) using a uniform background
>> charge? Where can I find the tutorials about this?
>>
>> Thanks in advance.
>>
>> Best,
>>
>> Shuai
>>
>> --
>> PhD student
>> Graduate School of Life Science and Systems Engineering
>> Kyushu Institute of Technology, Japan
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> ---
> Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me,
> stefanobaroni (skype)
>
> Le monde ne sera sauv?, s'il peut l'?tre, que par des insoumis [Andr?
> Gide]
>
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> ------------------------------
>
> Message: 9
> Date: Wed, 18 Jun 2014 20:29:45 +0000
> From: "Goytia, Michael" <goy11002 at byui.edu>
> Subject: [Pw_forum] QE PSU tutorial: Problem with running band.in file
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1403123385430.12008 at byui.edu>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hello, I am trying to go through the tutorials from the PSU workshop
> and I am stuck on running the band.in file withm band.x. Every time I
> run the command I get the error in the terminal
>
>
> "MPI_ABORT invoked on rank 0 in communicator MPI_COMM_WORLD with
> errorcode 0"
>
>
> and this error in the output file
>
>
> "from read_rho_xml : error # 1
> cannot open ./temp/Si_exc2.save/charge-density.dat file for
> reading"
>
>
> I read earlier posts in which I confirmed the file is in the temp
> directory. My assumption what is wrong has to do with the
> charge-density.dat. I know the charge-density.dat is created in an
> earlier step running an pw.x. I'm just not sure what to do fix the
> problem. Please help
>
>
> Michael Goytia
> SUI-Carbondale NSF REU participant
> BYU-Idaho
> Undergraduate Researcher
> goy11002 at byui.edu
> 916-223-1357
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> ------------------------------
>
> Message: 10
> Date: Wed, 18 Jun 2014 23:03:18 +0200
> From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
> Subject: Re: [Pw_forum] hi
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAG+GtJdWRvdAfdfrWMoahcvupfJtcL=ROaUpbxrRJ4rqcaUh1Q at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Rohollah,
> it is not an error
>
> best regards
>
>
> On 18 June 2014 17:25, Rohollah Zare <zare.rohollah at gmail.com> wrote:
>
>> Dear all,
>>
>> I am trying to calculate phonon frequencies, q2r.x , matdyn.x for a
>> ternary compound with pnma space group.
>>
>> but ????.fc file is Wrong, and error in matdyn.out is:
>>
>> Z* not found in file CuSbS2-dyn.fc, TO-LO splitting at q=0 will be
>> absent!
>>
>> please help me
>> thanks
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> 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
> 05
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> ------------------------------
>
> _______________________________________________
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
> End of Pw_forum Digest, Vol 83, Issue 19
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