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 <[email protected]> wrote: > Send users mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.quantum-espresso.org/mailman/listinfo/users > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of users digest..." > > > 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 <[email protected]> > To: [email protected] > Subject: [QE-users] Problem implementing Exact exchange part in HSE > calculation > Message-ID: > < > calk+9msajmq_02thotu-ygcbyu19zyh1h_1hfr1pryjxod+...@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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20200705/e55d5ebb/attachment-0001.html > > > > ------------------------------ > > Message: 2 > Date: Sun, 5 Jul 2020 12:39:27 +0100 > From: Michal Krompiec <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] Problem implementing Exact exchange part in > HSE calculation > Message-ID: > <CAOWoSSMV=x5RS7f+A2pQjEXx5bYOT3WXR=Zp= > [email protected]> > 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 <[email protected]> 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 [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20200705/b2f11045/attachment-0001.html > > > > ------------------------------ > > Message: 3 > Date: Sun, 5 Jul 2020 16:35:00 +0200 > From: Lorenzo Paulatto <[email protected]> > To: [email protected] > Subject: Re: [QE-users] pseudopotentials up to Z=118 ? > Message-ID: <[email protected]> > 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 [email protected] > > 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 <[email protected]> > To: [email protected] > Subject: Re: [QE-users] Sum rule violation - turbo_eels > Message-ID: <[email protected]> > 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 [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > -- > Oleksandr Motornyi > PhD, Data Scientist > > France > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20200705/236021c5/attachment-0001.html > > > > ------------------------------ > > Message: 5 > Date: Sun, 5 Jul 2020 20:29:07 +0200 > From: Malte Sachs <[email protected]> > To: [email protected] > Subject: Re: [QE-users] pseudopotentials up to Z=118 ? > Message-ID: > <[email protected]> > 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 [email protected] > >> 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/ > > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: smime.p7s > Type: application/pkcs7-signature > Size: 5418 bytes > Desc: S/MIME Cryptographic Signature > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20200705/0fc5cbf6/attachment-0001.p7s > > > > ------------------------------ > > Message: 6 > Date: Sun, 5 Jul 2020 17:01:45 -0400 > From: Felipe Toledo Carrasco <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] Gamma Point > Message-ID: > <CAEHJv_fuhjmGayk= > [email protected]> > Content-Type: text/plain; charset="utf-8" > > Thanks for your answer. > > Regards > > > El jue., 2 jul. 2020 a las 2:51, Lorenzo Paulatto (<[email protected]>) > 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 [email protected] > > > 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 [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > -- > Felipe Toledo Carrasco > Licenciado en Ciencias Qu?micas - Qu?mico > Concepci?n - Chile > 2018 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20200705/165b5895/attachment-0001.html > > > > ------------------------------ > > Message: 7 > Date: Mon, 6 Jul 2020 09:16:26 +0900 > From: Yue-Wen Fang <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] supercell > Message-ID: > < > camuwqqdbb1982s-aw0rq7pnzaacbqfgs6bv0oom12fv1fex...@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 <[email protected]> ?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 <[email protected]> > 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 <[email protected]> ?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 <[email protected]> > >>> 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 > >>>> > <[email protected] <mailto:[email protected]>> > >>>> wrote: > >>>> > > >>>> > Thanks for reply > >>>> > > >>>> > > >>>> > On Thu, Jul 2, 2020, 12:37 PM Saibabu Madas > >>>> > <[email protected] <mailto:[email protected]>> > >>>> 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: [email protected] > >>>> > <mailto:[email protected]> > >>>> > > >>>> > Website: www.eli-alps.hu <http://www.eli-alps.hu> > >>>> > > >>>> > > >>>> > ------------------------------------------------------------------------ > >>>> > *From:* users <[email protected] > >>>> > <mailto:[email protected]>> on > behalf > >>>> of > >>>> > Neelam Swarnkar <[email protected] > >>>> > <mailto:[email protected]>> > >>>> > *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 [email protected] > >>>> > <mailto:[email protected]> > >>>> > https://lists.quantum-espresso.org/mailman/listinfo/users > >>>> > > >>>> > > >>>> > _______________________________________________ > >>>> > Quantum ESPRESSO is supported by MaX ( > >>>> www.max-centre.eu/quantum-espresso) > >>>> > users mailing list [email protected] > >>>> > 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 [email protected] > >>>> https://lists.quantum-espresso.org/mailman/listinfo/users > >>> > >>> _______________________________________________ > >>> Quantum ESPRESSO is supported by MaX ( > www.max-centre.eu/quantum-espresso > >>> ) > >>> users mailing list [email protected] > >>> 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 [email protected] > >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso > ) > > users mailing list [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > > ------------------------------------------------------------------------------------------------------------ > Yue-Wen FANG, PhD > Tokyo Institute of Technology, Japan > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20200706/3f2ea70b/attachment-0001.html > > > > ------------------------------ > > Message: 8 > Date: Mon, 6 Jul 2020 09:02:53 +0000 > From: Timrov Iurii <[email protected]> > To: "[email protected]" > <[email protected]> > Subject: Re: [QE-users] Sum rule violation - turbo_eels > Message-ID: <[email protected]> > 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 <[email protected]> on behalf of > Anibal Bezerra <[email protected]> > Sent: Saturday, July 4, 2020 4:57:15 PM > To: [email protected] > 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 > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20200706/0df1590f/attachment-0001.html > > > > ------------------------------ > > Message: 9 > Date: Mon, 6 Jul 2020 14:57:32 +0530 > From: Neelam Swarnkar <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: [QE-users] memory problem > Message-ID: > <CAAxXmjr55YPvHz-KRiq=Jkh+YUazj18y6JfsUUBXnm= > [email protected]> > 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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20200706/ec83dc5b/attachment-0001.html > > > > ------------------------------ > > Message: 10 > Date: Mon, 6 Jul 2020 10:52:56 +0100 > From: Michal Krompiec <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] memory problem > Message-ID: > < > caowossp3b2mq+a7manrvwxpzj0rw1owswew_tm1br3kucbw...@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 <[email protected]> > 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 [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20200706/01a3997a/attachment-0001.html > > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 156, Issue 6 > ************************************* >
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