[QE-users] Problem implementing Exact exchange part in HSE
Nawaf A
iamnawafa at gmail.com
Mon Jul 6 18:53:36 CEST 2020
Respected Michal Krompiec,
I did try setting ecutfock=ecutwfc but it yielded the same error message.
On Mon, Jul 6, 2020 at 3:31 PM <users-request at lists.quantum-espresso.org>
wrote:
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> Today's Topics:
>
> 1. Problem implementing Exact exchange part in HSE calculation
> (Nawaf A)
> 2. Re: Problem implementing Exact exchange part in HSE
> calculation (Michal Krompiec)
> 3. Re: pseudopotentials up to Z=118 ? (Lorenzo Paulatto)
> 4. Re: Sum rule violation - turbo_eels (Oleksandr Motornyi)
> 5. Re: pseudopotentials up to Z=118 ? (Malte Sachs)
> 6. Re: Gamma Point (Felipe Toledo Carrasco)
> 7. Re: supercell (Yue-Wen Fang)
> 8. Re: Sum rule violation - turbo_eels (Timrov Iurii)
> 9. memory problem (Neelam Swarnkar)
> 10. Re: memory problem (Michal Krompiec)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sun, 5 Jul 2020 16:28:10 +0530
> From: Nawaf A <iamnawafa at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Problem implementing Exact exchange part in HSE
> calculation
> Message-ID:
> <
> CALk+9MsaJMq_02tHotu-YgCByU19zYH1h_1HFr1PryJXOd+Cbg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear QE users.
> I am trying to do an HSE calculation of 47 atoms (with 1 defect)
> calculation, but the calculations stop after the PBE calculation. The
> calculations run through the entire allotted time without printing any
> output for the ACE calculation, I think the ACE calculation is not getting
> started,
>
> The output file end like this,
>
> EXX grid: 205417 G-vectors FFT dimensions: ( 75, 75, 75)
> Application 1125244 exit codes: 139
> Application 1125244 resources: utime ~129264s, stime ~216344s, Rss ~60976,
> inblocks ~912, outblocks ~0
>
>
> The calculation is flagging this error,
>
> pw.x 000000002027105D us_exx_mp_addusxx 215
> us_exx.f90
> pw.x 00000000200C6956 exx_mp_vexx_k_ 2046 exx.f90
> pw.x 00000000201078C4 exx_mp_vexx_ 1385 exx.f90
> pw.x 0000000020107F95 exx_mp_aceinit_k_ 5498 exx.f90
> pw.x 000000002010921A exx_mp_aceinit_ 5333 exx.f90
> pw.x 0000000020010D0D electrons_ 183
> electrons.f90
> pw.x 00000000201FA364 run_pwscf_ 116
> run_pwscf.f90
> pw.x 000000002000E86A MAIN__ 70
> pwscf.f90
> pw.x 000000002000E6BE Unknown Unknown Unknown
> libc.so.6 00002AAAB79D96E5 Unknown Unknown Unknown
> pw.x 000000002000E5C9 Unknown Unknown Unknown
> _pmiu_daemon(SIGCHLD): [NID 00190] [c0-0c2s15n2] [Mon Jun 22 21:49:28 2020]
> PE RANK 3 exit signal Segmentation fault
> _pmiu_daemon(SIGCHLD): [NID 00191] [c0-0c2s15n3] [Mon Jun 22 21:49:28 2020]
> PE RANK 44 exit signal Segmentation fault
>
> I tried tweaking inputs and resources for the calculation is also well
> met, Is it a compiler issue? Where am I going wrong?
>
>
>
> Best regards
> *Nawaf *
> MSc-PhD'18
> Dept. of Energy Science & Engineering
> IIT Bombay
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> ------------------------------
>
> Message: 2
> Date: Sun, 5 Jul 2020 12:39:27 +0100
> From: Michal Krompiec <michal.krompiec at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Problem implementing Exact exchange part in
> HSE calculation
> Message-ID:
> <CAOWoSSMV=x5RS7f+A2pQjEXx5bYOT3WXR=Zp=
> H+ELze3JPV8LQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Nawaf,
> You may be running out of memory. Try setting ecutfock=ecutwfc (or, at
> most, 2*ecutwfc).
> Best,
> Michal Krompiec
> Merck
>
> On Sun, Jul 5, 2020 at 11:58 AM Nawaf A <iamnawafa at gmail.com> wrote:
>
> > Dear QE users.
> > I am trying to do an HSE calculation of 47 atoms (with 1 defect)
> > calculation, but the calculations stop after the PBE calculation. The
> > calculations run through the entire allotted time without printing any
> > output for the ACE calculation, I think the ACE calculation is not
> getting
> > started,
> >
> > The output file end like this,
> >
> > EXX grid: 205417 G-vectors FFT dimensions: ( 75, 75, 75)
> > Application 1125244 exit codes: 139
> > Application 1125244 resources: utime ~129264s, stime ~216344s, Rss
> ~60976,
> > inblocks ~912, outblocks ~0
> >
> >
> > The calculation is flagging this error,
> >
> > pw.x 000000002027105D us_exx_mp_addusxx 215
> > us_exx.f90
> > pw.x 00000000200C6956 exx_mp_vexx_k_ 2046
> exx.f90
> > pw.x 00000000201078C4 exx_mp_vexx_ 1385
> exx.f90
> > pw.x 0000000020107F95 exx_mp_aceinit_k_ 5498
> exx.f90
> > pw.x 000000002010921A exx_mp_aceinit_ 5333
> exx.f90
> > pw.x 0000000020010D0D electrons_ 183
> > electrons.f90
> > pw.x 00000000201FA364 run_pwscf_ 116
> > run_pwscf.f90
> > pw.x 000000002000E86A MAIN__ 70
> > pwscf.f90
> > pw.x 000000002000E6BE Unknown Unknown
> Unknown
> > libc.so.6 00002AAAB79D96E5 Unknown Unknown
> Unknown
> > pw.x 000000002000E5C9 Unknown Unknown
> Unknown
> > _pmiu_daemon(SIGCHLD): [NID 00190] [c0-0c2s15n2] [Mon Jun 22 21:49:28
> > 2020] PE RANK 3 exit signal Segmentation fault
> > _pmiu_daemon(SIGCHLD): [NID 00191] [c0-0c2s15n3] [Mon Jun 22 21:49:28
> > 2020] PE RANK 44 exit signal Segmentation fault
> >
> > I tried tweaking inputs and resources for the calculation is also well
> > met, Is it a compiler issue? Where am I going wrong?
> >
> >
> >
> > Best regards
> > *Nawaf *
> > MSc-PhD'18
> > Dept. of Energy Science & Engineering
> > IIT Bombay
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
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> ------------------------------
>
> Message: 3
> Date: Sun, 5 Jul 2020 16:35:00 +0200
> From: Lorenzo Paulatto <paulatz at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] pseudopotentials up to Z=118 ?
> Message-ID: <22a9a791-95d4-2818-5acb-cdaa344aeff1 at gmail.com>
> Content-Type: text/plain; charset=iso-8859-2; format=flowed
>
> Hello,
> you can find some pseudopotentials for some heavier elements by
> selecting another library in the left column of the web page.
> A part from that, building pseudpotentials for these heavy elements is a
> very difficult task. I doubt that anybody will tackle it (especially for
> the non-existing elements) without a strong return (money, publications
> or at least glory)
>
> cheers
>
> On 7/4/20 5:18 PM, Ilias Miroslav, doc. RNDr., PhD. wrote:
> > Dear all,
> >
> > I checked the available pseudopotentials at
> > http://www.quantum-espresso.org/pseudopotentials and I wonder? if there
> > would be fully relativistic PP up to Z=118 (currently these are up to
> Z=94).
> >
> > Miro
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
>
> --
> Lorenzo Paulatto - Paris
>
>
> ------------------------------
>
> Message: 4
> Date: Sun, 5 Jul 2020 18:32:52 +0200
> From: Oleksandr Motornyi <oleksandr.motornyi at polytechnique.edu>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] Sum rule violation - turbo_eels
> Message-ID: <786d4b8e-ec5f-99fe-8577-eb9393216fb8 at polytechnique.edu>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> Dear Anibal
>
> What kind of NC/USPP have you used? For gold, i.e. how many valence
> electrons? Also, did you use a wide energy range in turbo_spectrum? As
> far as I remember you might want to go up to 150-200 eV (if not more for
> some cases) to be converged with respect to sum rule.
>
>
> Best Regards,
>
> Oleksandr
>
> On 04/07/2020 16:57, Anibal Bezerra wrote:
> > Dear QE users and developers,
> >
> > I'm using turbo_eels?+ turbo_spectrum to get the dielectric function
> > of gold and aluminum alloys. The calculations finish with no major
> > problems, however, the output file showed a violation of around 17% of
> > the sum rule. I've increased the k points sampling with no appreciable
> > changes to the sum rule. I've changed the method between TDDFT and
> > IPA, with no significant changes to the rule.
> >
> > Is it a problem with the pseudopotential (I've tried NC and USPP from
> > SSSP Material Cloud)?
> >
> > I'm using a small q vector (~0,001) to get the minimum perturbation to
> > the system, could it be the problem?
> >
> > Thanks in advance
> >
> > Anibal Bezerra
> > The Federal University of Alfenas
> > Alfenas - MG
> > Brazil
> >
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
> --
> Oleksandr Motornyi
> PhD, Data Scientist
>
> France
>
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> ------------------------------
>
> Message: 5
> Date: Sun, 5 Jul 2020 20:29:07 +0200
> From: Malte Sachs <malte.sachs at chemie.uni-marburg.de>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] pseudopotentials up to Z=118 ?
> Message-ID:
> <2dd5d8ba-d299-1d24-ad01-ab36b4e357d8 at chemie.uni-marburg.de>
> Content-Type: text/plain; charset="iso-8859-2"; Format="flowed"
>
> Dear all,
>
> I am creating US-PPs and PAWs with the atomic code of QE at least for
> all the actinides at the moment. I hope the project will be finished by
> the end of the year and will result in a publication :).
>
> Best regards,
> Malte
>
>
> Am 05.07.20 um 16:35 schrieb Lorenzo Paulatto:
> > Hello,
> > you can find some pseudopotentials for some heavier elements by
> > selecting another library in the left column of the web page.
> > A part from that, building pseudpotentials for these heavy elements is
> > a very difficult task. I doubt that anybody will tackle it (especially
> > for the non-existing elements) without a strong return (money,
> > publications or at least glory)
> >
> > cheers
> >
> > On 7/4/20 5:18 PM, Ilias Miroslav, doc. RNDr., PhD. wrote:
> >> Dear all,
> >>
> >> I checked the available pseudopotentials at
> >> http://www.quantum-espresso.org/pseudopotentials and I wonder if
> >> there would be fully relativistic PP up to Z=118 (currently these are
> >> up to Z=94).
> >>
> >> Miro
> >>
> >> _______________________________________________
> >> Quantum ESPRESSO is supported by MaX
> >> (www.max-centre.eu/quantum-espresso)
> >> users mailing list users at lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >>
> >
>
> --
> Malte Sachs
> Anorganische Chemie, Fluorchemie
> Philipps-Universit?t Marburg
> Hans-Meerwein-Stra?e 4
> 35032 Marburg (Paketpost: 35043 Marburg)
> Tel.: +49 (0)6421 28 - 25 68 0
> http://www.uni-marburg.de/fb15/ag-kraus/
>
>
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> ------------------------------
>
> Message: 6
> Date: Sun, 5 Jul 2020 17:01:45 -0400
> From: Felipe Toledo Carrasco <ftoledocarrasco at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Gamma Point
> Message-ID:
> <CAEHJv_fuhjmGayk=
> 9JrSw1pONG6L2shDgMpodqt8vBxtt+7XNg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Thanks for your answer.
>
> Regards
>
>
> El jue., 2 jul. 2020 a las 2:51, Lorenzo Paulatto (<paulatz at gmail.com>)
> escribi?:
>
> > Hello Felipe,
> > > K_POINTS (gamma)?
> >
> > This syntax is betterm because the code will use the property of the
> > Gamma-point to use real-valued wavefunctions, saving half the memory and
> > the time on Fourier transforms...
> >
> > But some codes (es. phonon) do not work with Gamma-point tricks, in that
> > case you have to use the following syntax to ensure compatibility
> >
> > > K_POINTS (automatic)
> > > 1 1 1 0 0 0 or
> >
> > cheers
> >
> >
> > >
> > >
> > > Regards.
> > >
> > > --
> > >
> > >
> > > _______________________________________________
> > > Quantum ESPRESSO is supported by MaX (
> www.max-centre.eu/quantum-espresso
> > )
> > > users mailing list users at lists.quantum-espresso.org
> > > https://lists.quantum-espresso.org/mailman/listinfo/users
> > >
> >
> > --
> > Lorenzo Paulatto - Paris
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
>
>
> --
> Felipe Toledo Carrasco
> Licenciado en Ciencias Qu?micas - Qu?mico
> Concepci?n - Chile
> 2018
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> ------------------------------
>
> Message: 7
> Date: Mon, 6 Jul 2020 09:16:26 +0900
> From: Yue-Wen Fang <yuewen.fang at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] supercell
> Message-ID:
> <
> CAMUwqQdbb1982s-aw0RQ7pNzaACbqfGs6bv0OOm12fv1FEx5wQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> This error info. has already told you how to fix this problem:
> ibrav=0: must read cell parameters
> So you must use CELL PARAMETERS in the input file.
>
> Neelam Swarnkar <neelamswarnkar35 at gmail.com> ?2020?7?4??? ??9:33???
>
> > Thanks for reply Yue-Wen
> >
> > I used the supercell 001 file to further calculation of SCF. in QE-6.3
> >
> > But it has an error .
> >
> > input file
> > &control
> > calculation = 'scf',
> > prefix = '2d_exc1',
> > outdir = './tmp/'
> > pseudo_dir = './'
> > verbosity = 'high'
> >
> > /
> > &system
> > ibrav = 0,
> > celldm(1)= 23.1132402,
> > celldm(3)= 1.016106614,
> > nat = 24,
> > ntyp = 2,
> > occupations='smearing', degauss=0.02,
> > ecutwfc = 27,
> > ecutrho = 136
> >
> > /
> > &electrons
> > mixing_beta = 0.6
> > /
> >
> > ATOMIC_SPECIES
> > Zn 60.00 Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF
> > Sb 102.00 Sb.pbe-n-kjpaw_psl.1.0.0.UPF
> >
> > ATOMIC_POSITIONS crystal
> > Zn 0.5004326526196012 0.8660250000000002 0.0161070000000001
> > Zn 0.0000000000000000 0.8660250000000002 0.0161070000000001
> > Zn 0.5080535000000000 0.0000000000000000 0.8660249999999999
> > Zn 0.0080534999999999 0.0000000000000000 0.8660249999999999
> > Zn 0.4330125000000000 0.0161070000000001 0.0000000000000000
> > Zn 0.9330125000000000 0.0161070000000001 0.0000000000000000
> > Zn 0.8169875000000000 0.5000000000000000 0.4838930000000000
> > Zn 0.3169875000000000 0.5000000000000000 0.4838930000000000
> > Zn 0.7419465000000001 0.6339750000000000 0.4999999999999999
> > Zn 0.2419465000000000 0.6339750000000000 0.4999999999999999
> > Zn 0.7500000000000000 0.4838930000000000 0.6339749999999998
> > Zn 0.2500000000000000 0.4838930000000000 0.6339749999999998
> > Sb 0.5000000000000000 0.1339750000000000 0.9838929999999998
> > Sb 0.0000000000000000 0.1339750000000000 0.9838929999999998
> > Sb 0.4919465000000000 0.0000000000000000 0.1339750000000000
> > Sb 0.9919465000000000 0.0000000000000000 0.1339750000000000
> > Sb 0.5669875000000000 0.9838930000000000 0.0000000000000000
> > Sb 0.0669875000000000 0.9838930000000000 0.0000000000000000
> > Sb 0.1830125000000000 0.5000000000000000 0.5161070000000000
> > Sb 0.6830124999999999 0.5000000000000000 0.5161070000000000
> > Sb 0.2580535000000000 0.3660250000000000 0.4999999999999999
> > Sb 0.7580534999999998 0.3660250000000000 0.4999999999999999
> > Sb 0.2500000000000000 0.5161070000000000 0.3660250000000000
> > Sb 0.7500000000000000 0.5161070000000000 0.3660250000000000
> >
> >
> > K_POINTS (automatic)
> > 4 4 4 0 0 0
> >
> >
> > output file.
> > Program PWSCF v.6.3 starts on 4Jul2020 at 17:54:48
> >
> > 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);
> > "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
> > 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
> >
> > MPI processes distributed on 1 nodes
> > Waiting for input...
> > Reading input from standard input
> >
> > Current dimensions of program PWSCF are:
> > Max number of different atomic species (ntypx) = 10
> > Max number of k-points (npk) = 40000
> > Max angular momentum in pseudopotentials (lmaxx) = 3
> >
> >
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > Error in routine cell_base_init (1):
> > ibrav=0: must read cell parameters
> >
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> > stopping ...
> >
> > error in ibrav=0 , how to run scf calculation in QE.
> >
> > regards
> > Neelam Swarnkar
> > Phd scholar
> > RGPV Bhopal.
> >
> >
> > On Sat, Jul 4, 2020 at 1:06 PM Yue-Wen Fang <yuewen.fang at gmail.com>
> wrote:
> >
> >> You can refer to Phonopy's webpage directly in which Dr. Togo has
> already
> >> shown several examples using Phonopy+QE.
> >> You were using the "finite displacement method" of supercells to get the
> >> force constants, thus the supercell structures used for force
> calculations
> >> were defined with "finite displacements", that was why you saw the
> >> reduction of symmetry.
> >>
> >> Neelam Swarnkar <neelamswarnkar35 at gmail.com> ?2020?7?3??? ??5:31???
> >>
> >>> Thanks for the reply .
> >>>
> >>> Can anyone share a user guide or tutorial of phonopy . which has
> working
> >>> techniques of phonopy, how to define the structure, and how to obtain
> >>> required parameters.
> >>>
> >>> On Thu, Jul 2, 2020 at 9:08 PM Lorenzo Paulatto <paulatz at gmail.com>
> >>> wrote:
> >>>
> >>>> > I make a supercell of dim 2 1 1 . But in the unit cell , I define a
> >>>> > space group R-3c (167) rhombohedral structure , but after making the
> >>>> > supercell its space group changed to C2 (5) .
> >>>>
> >>>> This is not just a supercell, atoms are moved to phonons via force
> >>>> constants. Symmetry is reduced.
> >>>>
> >>>> > so it can be possible or either error .
> >>>> > I don't know about phonopy , that's why I have a doubt.
> >>>> > also after running the above command. There are too many
> >>>> supercell001.in
> >>>> > <http://supercell001.in> upto supercell072.in <
> http://supercell072.in
> >>>> >.
> >>>> > which one is correct. for further scf, nscf, relax calculation in
> QE.
> >>>>
> >>>> All of them. I.e. phonopy needs 72 calculations of forces in order to
> >>>> compute all the force constants. Btw a 2x1x1 supercell is very likely
> >>>> going to be too small for whatever you want to compute.
> >>>>
> >>>> cheers
> >>>>
> >>>> >
> >>>> >
> >>>> > pl. Suggest me.
> >>>> >
> >>>> > On Thu, Jul 2, 2020 at 3:16 PM Neelam Swarnkar
> >>>> > <neelamswarnkar35 at gmail.com <mailto:neelamswarnkar35 at gmail.com>>
> >>>> wrote:
> >>>> >
> >>>> > Thanks for reply
> >>>> >
> >>>> >
> >>>> > On Thu, Jul 2, 2020, 12:37 PM Saibabu Madas
> >>>> > <Saibabu.Madas at eli-alps.hu <mailto:Saibabu.Madas at eli-alps.hu>>
> >>>> wrote:
> >>>> >
> >>>> > Dear Neelam Swarnkar,
> >>>> >
> >>>> >
> >>>> > I believe the space between "dim" and " =" in the phonopy
> >>>> > command is causing the error. Please try the following
> >>>> command:
> >>>> >
> >>>> > "phonopy --qe -d --dim="2 1 1" -c filename.in <
> >>>> http://filename.in>"
> >>>> >
> >>>> >
> >>>> > Best regards,
> >>>> >
> >>>> > *Madas Saibabu*
> >>>> >
> >>>> > Early Stage Researcher
> >>>> >
> >>>> >
> >>>> > *ELI-HU Non-Profit Ltd.*
> >>>> >
> >>>> > Computational and Applied Materials Science Group
> >>>> >
> >>>> > Attosecond and Strong Field Science division
> >>>> >
> >>>> > HQ: H-6728 Szeged, Wolfgang Sandner utca 3.
> >>>> >
> >>>> > E-mail: Saibabu.Madas at eli-alps.hu
> >>>> > <mailto:Saibabu.Madas at eli-alps.hu>
> >>>> >
> >>>> > Website: www.eli-alps.hu <http://www.eli-alps.hu>
> >>>> >
> >>>> >
> >>>>
> ------------------------------------------------------------------------
> >>>> > *From:* users <users-bounces at lists.quantum-espresso.org
> >>>> > <mailto:users-bounces at lists.quantum-espresso.org>> on
> behalf
> >>>> of
> >>>> > Neelam Swarnkar <neelamswarnkar35 at gmail.com
> >>>> > <mailto:neelamswarnkar35 at gmail.com>>
> >>>> > *Sent:* Thursday, July 2, 2020 7:00
> >>>> > *To:* Quantum ESPRESSO users Forum
> >>>> > *Subject:* [QE-users] supercell
> >>>> > Dear expert and all
> >>>> >
> >>>> > I am making a supercell of dim 2 1 1, i already installed
> >>>> > phonopy-2.6.0 version , but it is showing me an error.
> >>>> >
> >>>> > this is my input file
> >>>> >
> >>>> >
> >>>> > &control
> >>>> > calculation = 'scf',
> >>>> > prefix = '2d_exc1',
> >>>> > outdir = './tmp/'
> >>>> > pseudo_dir = './'
> >>>> >
> >>>> >
> >>>> > /
> >>>> > &system
> >>>> > ibrav = 0,
> >>>> > celldm(1)= 23.1132402,
> >>>> > celldm(3)= 1.016106614,
> >>>> > nat = 12,
> >>>> > ntyp = 2,
> >>>> > ecutwfc = 27,
> >>>> > ecutrho = 136
> >>>> >
> >>>> > /
> >>>> > &electrons
> >>>> > mixing_beta = 0.6
> >>>> > /
> >>>> >
> >>>> > ATOMIC_SPECIES
> >>>> > Zn 60.00 Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF
> >>>> > Sb 102.00 Sb.pbe-n-kjpaw_psl.1.0.0.UPF
> >>>> >
> >>>> >
> >>>> > ATOMIC_POSITIONS crystal
> >>>> > Zn 1.000000 0.866025 1.016107
> >>>> > Zn 1.016107 1.000000 0.866025
> >>>> > Zn 0.866025 1.016107 1.000000
> >>>> > Zn -0.366025 -0.500000 -0.516107
> >>>> > Zn -0.516107 -0.366025 -0.500000
> >>>> > Zn -0.500000 -0.516107 -0.366025
> >>>> > Sb -1.000000 -0.866025 -1.016107
> >>>> > Sb -1.016107 -1.000000 -0.866025
> >>>> > Sb -0.866025 -1.016107 -1.000000
> >>>> > Sb 0.366025 0.500000 0.516107
> >>>> > Sb 0.516107 0.366025 0.500000
> >>>> > Sb 0.500000 0.516107 0.366025
> >>>> >
> >>>> >
> >>>> > K_POINTS (automatic)
> >>>> >
> >>>> > 4 4 4 0 0 0
> >>>> >
> >>>> >
> >>>> > CELL_PARAMETERS angstrom
> >>>> >
> >>>> > 12.2309951090 0.0000000000 0.0000000000
> >>>> > -6.1154975550 10.5923524780 0.0000000000
> >>>> > 0.0000000000 0.0000000000 12.4279950260
> >>>> >
> >>>> > I don't know what's wrong in my input file.
> >>>> >
> >>>> >
> >>>> >
> >>>>
> ------------------------------------------------------------------------
> >>>> >
> >>>> > A jelen email ?tj?n megk?ld?tt v?lem?ny vagy inform?ci?
> >>>> > kiz?r?lag a k?ld? szem?ly?hez kapcsol?dik ?s nem felt?tlen?l
> >>>> > jelen?ti meg az ELI-HU Nonprofit Kft. ?ll?spontj?t is.
> >>>> > T?rsas?gunk nem v?llal felel?ss?get az email tartalm??rt,
> ide
> >>>> > ?rtve k?l?n?sen, de nem kiz?r?lagosan k?telezetts?gv?llal?st
> >>>> > jogi k?t? er?vel b?r? szerz?d?sek l?trehoz?s??rt,
> >>>> m?dos?t?s??rt
> >>>> > vagy megsz?ntet?s??rt, valamint az ?tadott inform?ci?
> alapj?n
> >>>> > indult elj?r?sok?rt mindaddig, am?g az adott inform?ci?t
> >>>> ut?lag
> >>>> > ?s ?r?sban a megfelel?en meghatalmazott vagy az ELI-HU
> >>>> Nonprofit
> >>>> > Kft. k?pviseleti jog?val felruh?zott szem?ly meg nem
> er?s?ti.
> >>>> Az
> >>>> > email bizalmas vagy jogilag v?dett inform?ci?t tartalmazhat,
> >>>> > amelyet kiz?r?lag a c?mzett szem?ly vagy szervezet, illetve
> az
> >>>> > ?ltaluk felhatalmazottak haszn?lhatnak fel. Amennyiben ?n
> nem
> >>>> az
> >>>> > ?zenet c?mzettje, k?rj?k, ?rtes?tse err?l az ?zenet k?ld?j?t
> >>>> ?s
> >>>> > t?r?lje az ?zenetet rendszer?b?l. A jelen email tartalm?nak
> >>>> nem
> >>>> > a c?mzett ?ltali b?rmilyen form?ban t?rt?n? illet?ktelen
> >>>> > k?zz?t?tele, terjeszt?se, m?sol?sa, illetve felhaszn?l?sa
> vagy
> >>>> > alkalmaz?sa szigor?an tilos ?s jogszab?lyba ?tk?zhet.
> >>>> >
> >>>> >
> >>>> > Please note that any information or opinions presented in
> this
> >>>> > email are solely those of the sender and do not necessarily
> >>>> > represent those of ELI-HU Nonprofit Ltd. Our Company accepts
> >>>> no
> >>>> > liability or responsibility for the content of this email,
> >>>> > especially, but not limited to commitment for establishing,
> >>>> > modifying or terminating legally binding contracts, or for
> the
> >>>> > consequences of any actions taken on the basis of the
> >>>> > information provided, unless that information is
> subsequently
> >>>> > confirmed in writing by a person duly authorized or endowed
> >>>> with
> >>>> > the right of representation of ELI-HU Nonprofit Ltd. This
> >>>> email
> >>>> > may contain confidential or legally protected information,
> and
> >>>> > is intended solely for the use of the individual or entity
> to
> >>>> > whom it is addressed and others authorized to receive it. If
> >>>> you
> >>>> > are not the intended recipient of this email, please inform
> >>>> the
> >>>> > sender immediately and delete it from your system. Any
> >>>> > unauthorized disclosure, dissemination, copying or use of or
> >>>> > reliance upon the content of this email by anyone other than
> >>>> the
> >>>> > intended recipient is strictly prohibited and may be
> unlawful.
> >>>> >
> >>>> > _______________________________________________
> >>>> > Quantum ESPRESSO is supported by MaX
> >>>> > (www.max-centre.eu/quantum-espresso
> >>>> > <http://www.max-centre.eu/quantum-espresso>)
> >>>> > users mailing list users at lists.quantum-espresso.org
> >>>> > <mailto:users at lists.quantum-espresso.org>
> >>>> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >>>> >
> >>>> >
> >>>> > _______________________________________________
> >>>> > Quantum ESPRESSO is supported by MaX (
> >>>> www.max-centre.eu/quantum-espresso)
> >>>> > users mailing list users at lists.quantum-espresso.org
> >>>> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >>>> >
> >>>>
> >>>> --
> >>>> Lorenzo Paulatto - Paris
> >>>> _______________________________________________
> >>>> Quantum ESPRESSO is supported by MaX (
> >>>> www.max-centre.eu/quantum-espresso)
> >>>> users mailing list users at lists.quantum-espresso.org
> >>>> https://lists.quantum-espresso.org/mailman/listinfo/users
> >>>
> >>> _______________________________________________
> >>> Quantum ESPRESSO is supported by MaX (
> www.max-centre.eu/quantum-espresso
> >>> )
> >>> users mailing list users at lists.quantum-espresso.org
> >>> https://lists.quantum-espresso.org/mailman/listinfo/users
> >>
> >>
> >>
> >> --
> >>
> >>
> ------------------------------------------------------------------------------------------------------------
> >> Yue-Wen FANG, PhD
> >> Tokyo Institute of Technology, Japan
> >>
> >>
> >>
> >> _______________________________________________
> >> Quantum ESPRESSO is supported by MaX (
> www.max-centre.eu/quantum-espresso)
> >> users mailing list users at lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
>
> ------------------------------------------------------------------------------------------------------------
> Yue-Wen FANG, PhD
> Tokyo Institute of Technology, Japan
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> ------------------------------
>
> Message: 8
> Date: Mon, 6 Jul 2020 09:02:53 +0000
> From: Timrov Iurii <iurii.timrov at epfl.ch>
> To: "users at lists.quantum-espresso.org"
> <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Sum rule violation - turbo_eels
> Message-ID: <5dde2b28bfcf4237a2e6d34ae81a4589 at epfl.ch>
> Content-Type: text/plain; charset="us-ascii"
>
> Dear All,
>
>
> > As far as I remember you might want to go up to 150-200 eV (if not more
> for some cases) to be converged with respect to sum rule.
>
>
> Yes, this is the point. Integrations must be done to high energies, and
> this is not expensive at all using turbo_spectrum.
>
>
> Best,
>
> Iurii
>
>
> --
> Dr. Iurii Timrov
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org> on behalf of
> Anibal Bezerra <anibal.bezerra at unifal-mg.edu.br>
> Sent: Saturday, July 4, 2020 4:57:15 PM
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Sum rule violation - turbo_eels
>
> Dear QE users and developers,
>
> I'm using turbo_eels + turbo_spectrum to get the dielectric function of
> gold and aluminum alloys. The calculations finish with no major problems,
> however, the output file showed a violation of around 17% of the sum rule.
> I've increased the k points sampling with no appreciable changes to the sum
> rule. I've changed the method between TDDFT and IPA, with no significant
> changes to the rule.
>
> Is it a problem with the pseudopotential (I've tried NC and USPP from SSSP
> Material Cloud)?
>
> I'm using a small q vector (~0,001) to get the minimum perturbation to the
> system, could it be the problem?
>
> Thanks in advance
>
> Anibal Bezerra
> The Federal University of Alfenas
> Alfenas - MG
> Brazil
>
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> ------------------------------
>
> Message: 9
> Date: Mon, 6 Jul 2020 14:57:32 +0530
> From: Neelam Swarnkar <neelamswarnkar35 at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] memory problem
> Message-ID:
> <CAAxXmjr55YPvHz-KRiq=Jkh+YUazj18y6JfsUUBXnm=
> ZJTKpaA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear expert and all
>
> I am making the supercell of 2x1x1 total 24 no of atoms, and perform scf
> calculation .but there is memory related problem currently i am using 4gb
> RAM.
>
> What can i do to solve this problem?
>
> Thanks in advance
> Neelam
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> ------------------------------
>
> Message: 10
> Date: Mon, 6 Jul 2020 10:52:56 +0100
> From: Michal Krompiec <michal.krompiec at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] memory problem
> Message-ID:
> <
> CAOWoSSP3b2mQ+a7MANRVwxPZJ0Rw1OwsWEW_Tm1br3kucbWGhg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Neelam,
> I am by no means an expert, but from my limited experience I can say that
> 4GB of RAM is not a lot, to put it mildly - but at the same time, your
> system isn't large. In this case, I wouldn't use any parallelization on
> k-points (pw.x -npool 1) and make use of symmetry as much as possible
> (correct ibrav instead of ibrav=0). You can save memory by reducing ecutwfc
> (at the expense of accuracy) - so try choosing pseudopotentials which give
> you desired accuracy at the lowest ecutwfc (use
> https://www.materialscloud.org/discover/sssp to guide you).
> Best,
> Michal
>
> On Mon, 6 Jul 2020 at 10:27, Neelam Swarnkar <neelamswarnkar35 at gmail.com>
> wrote:
>
> > Dear expert and all
> >
> > I am making the supercell of 2x1x1 total 24 no of atoms, and perform scf
> > calculation .but there is memory related problem currently i am using 4gb
> > RAM.
> >
> > What can i do to solve this problem?
> >
> > Thanks in advance
> > Neelam
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
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>
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