<div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Respected Michal Krompiec, </div><div><br></div><div>I did try setting ecutfock=ecutwfc but it yielded the same error message.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 6, 2020 at 3:31 PM <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send users mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Problem implementing Exact exchange part in HSE calculation<br>
(Nawaf A)<br>
2. Re: Problem implementing Exact exchange part in HSE<br>
calculation (Michal Krompiec)<br>
3. Re: pseudopotentials up to Z=118 ? (Lorenzo Paulatto)<br>
4. Re: Sum rule violation - turbo_eels (Oleksandr Motornyi)<br>
5. Re: pseudopotentials up to Z=118 ? (Malte Sachs)<br>
6. Re: Gamma Point (Felipe Toledo Carrasco)<br>
7. Re: supercell (Yue-Wen Fang)<br>
8. Re: Sum rule violation - turbo_eels (Timrov Iurii)<br>
9. memory problem (Neelam Swarnkar)<br>
10. Re: memory problem (Michal Krompiec)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sun, 5 Jul 2020 16:28:10 +0530<br>
From: Nawaf A <<a href="mailto:iamnawafa@gmail.com" target="_blank">iamnawafa@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Problem implementing Exact exchange part in HSE<br>
calculation<br>
Message-ID:<br>
<<a href="mailto:CALk%2B9MsaJMq_02tHotu-YgCByU19zYH1h_1HFr1PryJXOd%2BCbg@mail.gmail.com" target="_blank">CALk+9MsaJMq_02tHotu-YgCByU19zYH1h_1HFr1PryJXOd+Cbg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear QE users.<br>
I am trying to do an HSE calculation of 47 atoms (with 1 defect)<br>
calculation, but the calculations stop after the PBE calculation. The<br>
calculations run through the entire allotted time without printing any<br>
output for the ACE calculation, I think the ACE calculation is not getting<br>
started,<br>
<br>
The output file end like this,<br>
<br>
EXX grid: 205417 G-vectors FFT dimensions: ( 75, 75, 75)<br>
Application 1125244 exit codes: 139<br>
Application 1125244 resources: utime ~129264s, stime ~216344s, Rss ~60976,<br>
inblocks ~912, outblocks ~0<br>
<br>
<br>
The calculation is flagging this error,<br>
<br>
pw.x 000000002027105D us_exx_mp_addusxx 215<br>
us_exx.f90<br>
pw.x 00000000200C6956 exx_mp_vexx_k_ 2046 exx.f90<br>
pw.x 00000000201078C4 exx_mp_vexx_ 1385 exx.f90<br>
pw.x 0000000020107F95 exx_mp_aceinit_k_ 5498 exx.f90<br>
pw.x 000000002010921A exx_mp_aceinit_ 5333 exx.f90<br>
pw.x 0000000020010D0D electrons_ 183<br>
electrons.f90<br>
pw.x 00000000201FA364 run_pwscf_ 116<br>
run_pwscf.f90<br>
pw.x 000000002000E86A MAIN__ 70<br>
pwscf.f90<br>
pw.x 000000002000E6BE Unknown Unknown Unknown<br>
libc.so.6 00002AAAB79D96E5 Unknown Unknown Unknown<br>
pw.x 000000002000E5C9 Unknown Unknown Unknown<br>
_pmiu_daemon(SIGCHLD): [NID 00190] [c0-0c2s15n2] [Mon Jun 22 21:49:28 2020]<br>
PE RANK 3 exit signal Segmentation fault<br>
_pmiu_daemon(SIGCHLD): [NID 00191] [c0-0c2s15n3] [Mon Jun 22 21:49:28 2020]<br>
PE RANK 44 exit signal Segmentation fault<br>
<br>
I tried tweaking inputs and resources for the calculation is also well<br>
met, Is it a compiler issue? Where am I going wrong?<br>
<br>
<br>
<br>
Best regards<br>
*Nawaf *<br>
MSc-PhD'18<br>
Dept. of Energy Science & Engineering<br>
IIT Bombay<br>
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Message: 2<br>
Date: Sun, 5 Jul 2020 12:39:27 +0100<br>
From: Michal Krompiec <<a href="mailto:michal.krompiec@gmail.com" target="_blank">michal.krompiec@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Problem implementing Exact exchange part in<br>
HSE calculation<br>
Message-ID:<br>
<CAOWoSSMV=x5RS7f+A2pQjEXx5bYOT3WXR=Zp=<a href="mailto:H%2BELze3JPV8LQ@mail.gmail.com" target="_blank">H+ELze3JPV8LQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Nawaf,<br>
You may be running out of memory. Try setting ecutfock=ecutwfc (or, at<br>
most, 2*ecutwfc).<br>
Best,<br>
Michal Krompiec<br>
Merck<br>
<br>
On Sun, Jul 5, 2020 at 11:58 AM Nawaf A <<a href="mailto:iamnawafa@gmail.com" target="_blank">iamnawafa@gmail.com</a>> wrote:<br>
<br>
> Dear QE users.<br>
> I am trying to do an HSE calculation of 47 atoms (with 1 defect)<br>
> calculation, but the calculations stop after the PBE calculation. The<br>
> calculations run through the entire allotted time without printing any<br>
> output for the ACE calculation, I think the ACE calculation is not getting<br>
> started,<br>
><br>
> The output file end like this,<br>
><br>
> EXX grid: 205417 G-vectors FFT dimensions: ( 75, 75, 75)<br>
> Application 1125244 exit codes: 139<br>
> Application 1125244 resources: utime ~129264s, stime ~216344s, Rss ~60976,<br>
> inblocks ~912, outblocks ~0<br>
><br>
><br>
> The calculation is flagging this error,<br>
><br>
> pw.x 000000002027105D us_exx_mp_addusxx 215<br>
> us_exx.f90<br>
> pw.x 00000000200C6956 exx_mp_vexx_k_ 2046 exx.f90<br>
> pw.x 00000000201078C4 exx_mp_vexx_ 1385 exx.f90<br>
> pw.x 0000000020107F95 exx_mp_aceinit_k_ 5498 exx.f90<br>
> pw.x 000000002010921A exx_mp_aceinit_ 5333 exx.f90<br>
> pw.x 0000000020010D0D electrons_ 183<br>
> electrons.f90<br>
> pw.x 00000000201FA364 run_pwscf_ 116<br>
> run_pwscf.f90<br>
> pw.x 000000002000E86A MAIN__ 70<br>
> pwscf.f90<br>
> pw.x 000000002000E6BE Unknown Unknown Unknown<br>
> libc.so.6 00002AAAB79D96E5 Unknown Unknown Unknown<br>
> pw.x 000000002000E5C9 Unknown Unknown Unknown<br>
> _pmiu_daemon(SIGCHLD): [NID 00190] [c0-0c2s15n2] [Mon Jun 22 21:49:28<br>
> 2020] PE RANK 3 exit signal Segmentation fault<br>
> _pmiu_daemon(SIGCHLD): [NID 00191] [c0-0c2s15n3] [Mon Jun 22 21:49:28<br>
> 2020] PE RANK 44 exit signal Segmentation fault<br>
><br>
> I tried tweaking inputs and resources for the calculation is also well<br>
> met, Is it a compiler issue? Where am I going wrong?<br>
><br>
><br>
><br>
> Best regards<br>
> *Nawaf *<br>
> MSc-PhD'18<br>
> Dept. of Energy Science & Engineering<br>
> IIT Bombay<br>
><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
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<br>
Message: 3<br>
Date: Sun, 5 Jul 2020 16:35:00 +0200<br>
From: Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: Re: [QE-users] pseudopotentials up to Z=118 ?<br>
Message-ID: <<a href="mailto:22a9a791-95d4-2818-5acb-cdaa344aeff1@gmail.com" target="_blank">22a9a791-95d4-2818-5acb-cdaa344aeff1@gmail.com</a>><br>
Content-Type: text/plain; charset=iso-8859-2; format=flowed<br>
<br>
Hello,<br>
you can find some pseudopotentials for some heavier elements by <br>
selecting another library in the left column of the web page.<br>
A part from that, building pseudpotentials for these heavy elements is a <br>
very difficult task. I doubt that anybody will tackle it (especially for <br>
the non-existing elements) without a strong return (money, publications <br>
or at least glory)<br>
<br>
cheers<br>
<br>
On 7/4/20 5:18 PM, Ilias Miroslav, doc. RNDr., PhD. wrote:<br>
> Dear all,<br>
> <br>
> I checked the available pseudopotentials at <br>
> <a href="http://www.quantum-espresso.org/pseudopotentials" rel="noreferrer" target="_blank">http://www.quantum-espresso.org/pseudopotentials</a> and I wonder? if there <br>
> would be fully relativistic PP up to Z=118 (currently these are up to Z=94).<br>
> <br>
> Miro<br>
> <br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> <br>
<br>
-- <br>
Lorenzo Paulatto - Paris<br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Sun, 5 Jul 2020 18:32:52 +0200<br>
From: Oleksandr Motornyi <<a href="mailto:oleksandr.motornyi@polytechnique.edu" target="_blank">oleksandr.motornyi@polytechnique.edu</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: Re: [QE-users] Sum rule violation - turbo_eels<br>
Message-ID: <<a href="mailto:786d4b8e-ec5f-99fe-8577-eb9393216fb8@polytechnique.edu" target="_blank">786d4b8e-ec5f-99fe-8577-eb9393216fb8@polytechnique.edu</a>><br>
Content-Type: text/plain; charset="utf-8"; Format="flowed"<br>
<br>
Dear Anibal<br>
<br>
What kind of NC/USPP have you used? For gold, i.e. how many valence <br>
electrons? Also, did you use a wide energy range in turbo_spectrum? As <br>
far as I remember you might want to go up to 150-200 eV (if not more for <br>
some cases) to be converged with respect to sum rule.<br>
<br>
<br>
Best Regards,<br>
<br>
Oleksandr<br>
<br>
On 04/07/2020 16:57, Anibal Bezerra wrote:<br>
> Dear QE users and developers,<br>
><br>
> I'm using turbo_eels?+ turbo_spectrum to get the dielectric function <br>
> of gold and aluminum alloys. The calculations finish with no major <br>
> problems, however, the output file showed a violation of around 17% of <br>
> the sum rule. I've increased the k points sampling with no appreciable <br>
> changes to the sum rule. I've changed the method between TDDFT and <br>
> IPA, with no significant changes to the rule.<br>
><br>
> Is it a problem with the pseudopotential (I've tried NC and USPP from <br>
> SSSP Material Cloud)?<br>
><br>
> I'm using a small q vector (~0,001) to get the minimum perturbation to <br>
> the system, could it be the problem?<br>
><br>
> Thanks in advance<br>
><br>
> Anibal Bezerra<br>
> The Federal University of Alfenas<br>
> Alfenas - MG<br>
> Brazil<br>
><br>
><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
-- <br>
Oleksandr Motornyi<br>
PhD, Data Scientist<br>
<br>
France<br>
<br>
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------------------------------<br>
<br>
Message: 5<br>
Date: Sun, 5 Jul 2020 20:29:07 +0200<br>
From: Malte Sachs <<a href="mailto:malte.sachs@chemie.uni-marburg.de" target="_blank">malte.sachs@chemie.uni-marburg.de</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: Re: [QE-users] pseudopotentials up to Z=118 ?<br>
Message-ID:<br>
<<a href="mailto:2dd5d8ba-d299-1d24-ad01-ab36b4e357d8@chemie.uni-marburg.de" target="_blank">2dd5d8ba-d299-1d24-ad01-ab36b4e357d8@chemie.uni-marburg.de</a>><br>
Content-Type: text/plain; charset="iso-8859-2"; Format="flowed"<br>
<br>
Dear all,<br>
<br>
I am creating US-PPs and PAWs with the atomic code of QE at least for <br>
all the actinides at the moment. I hope the project will be finished by <br>
the end of the year and will result in a publication :).<br>
<br>
Best regards,<br>
Malte<br>
<br>
<br>
Am 05.07.20 um 16:35 schrieb Lorenzo Paulatto:<br>
> Hello,<br>
> you can find some pseudopotentials for some heavier elements by <br>
> selecting another library in the left column of the web page.<br>
> A part from that, building pseudpotentials for these heavy elements is <br>
> a very difficult task. I doubt that anybody will tackle it (especially <br>
> for the non-existing elements) without a strong return (money, <br>
> publications or at least glory)<br>
><br>
> cheers<br>
><br>
> On 7/4/20 5:18 PM, Ilias Miroslav, doc. RNDr., PhD. wrote:<br>
>> Dear all,<br>
>><br>
>> I checked the available pseudopotentials at <br>
>> <a href="http://www.quantum-espresso.org/pseudopotentials" rel="noreferrer" target="_blank">http://www.quantum-espresso.org/pseudopotentials</a> and I wonder if <br>
>> there would be fully relativistic PP up to Z=118 (currently these are <br>
>> up to Z=94).<br>
>><br>
>> Miro<br>
>><br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX <br>
>> (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
>><br>
><br>
<br>
-- <br>
Malte Sachs<br>
Anorganische Chemie, Fluorchemie<br>
Philipps-Universit?t Marburg<br>
Hans-Meerwein-Stra?e 4<br>
35032 Marburg (Paketpost: 35043 Marburg)<br>
Tel.: +49 (0)6421 28 - 25 68 0<br>
<a href="http://www.uni-marburg.de/fb15/ag-kraus/" rel="noreferrer" target="_blank">http://www.uni-marburg.de/fb15/ag-kraus/</a><br>
<br>
<br>
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Message: 6<br>
Date: Sun, 5 Jul 2020 17:01:45 -0400<br>
From: Felipe Toledo Carrasco <<a href="mailto:ftoledocarrasco@gmail.com" target="_blank">ftoledocarrasco@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Gamma Point<br>
Message-ID:<br>
<CAEHJv_fuhjmGayk=<a href="mailto:9JrSw1pONG6L2shDgMpodqt8vBxtt%2B7XNg@mail.gmail.com" target="_blank">9JrSw1pONG6L2shDgMpodqt8vBxtt+7XNg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Thanks for your answer.<br>
<br>
Regards<br>
<br>
<br>
El jue., 2 jul. 2020 a las 2:51, Lorenzo Paulatto (<<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>>)<br>
escribi?:<br>
<br>
> Hello Felipe,<br>
> > K_POINTS (gamma)?<br>
><br>
> This syntax is betterm because the code will use the property of the<br>
> Gamma-point to use real-valued wavefunctions, saving half the memory and<br>
> the time on Fourier transforms...<br>
><br>
> But some codes (es. phonon) do not work with Gamma-point tricks, in that<br>
> case you have to use the following syntax to ensure compatibility<br>
><br>
> > K_POINTS (automatic)<br>
> > 1 1 1 0 0 0 or<br>
><br>
> cheers<br>
><br>
><br>
> ><br>
> ><br>
> > Regards.<br>
> ><br>
> > --<br>
> ><br>
> ><br>
> > _______________________________________________<br>
> > Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a><br>
> )<br>
> > users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> > <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> ><br>
><br>
> --<br>
> Lorenzo Paulatto - Paris<br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
><br>
<br>
<br>
-- <br>
Felipe Toledo Carrasco<br>
Licenciado en Ciencias Qu?micas - Qu?mico<br>
Concepci?n - Chile<br>
2018<br>
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Message: 7<br>
Date: Mon, 6 Jul 2020 09:16:26 +0900<br>
From: Yue-Wen Fang <<a href="mailto:yuewen.fang@gmail.com" target="_blank">yuewen.fang@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] supercell<br>
Message-ID:<br>
<<a href="mailto:CAMUwqQdbb1982s-aw0RQ7pNzaACbqfGs6bv0OOm12fv1FEx5wQ@mail.gmail.com" target="_blank">CAMUwqQdbb1982s-aw0RQ7pNzaACbqfGs6bv0OOm12fv1FEx5wQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
This error info. has already told you how to fix this problem:<br>
ibrav=0: must read cell parameters<br>
So you must use CELL PARAMETERS in the input file.<br>
<br>
Neelam Swarnkar <<a href="mailto:neelamswarnkar35@gmail.com" target="_blank">neelamswarnkar35@gmail.com</a>> ?2020?7?4??? ??9:33???<br>
<br>
> Thanks for reply Yue-Wen<br>
><br>
> I used the supercell 001 file to further calculation of SCF. in QE-6.3<br>
><br>
> But it has an error .<br>
><br>
> input file<br>
> &control<br>
> calculation = 'scf',<br>
> prefix = '2d_exc1',<br>
> outdir = './tmp/'<br>
> pseudo_dir = './'<br>
> verbosity = 'high'<br>
><br>
> /<br>
> &system<br>
> ibrav = 0,<br>
> celldm(1)= 23.1132402,<br>
> celldm(3)= 1.016106614,<br>
> nat = 24,<br>
> ntyp = 2,<br>
> occupations='smearing', degauss=0.02,<br>
> ecutwfc = 27,<br>
> ecutrho = 136<br>
><br>
> /<br>
> &electrons<br>
> mixing_beta = 0.6<br>
> /<br>
><br>
> ATOMIC_SPECIES<br>
> Zn 60.00 Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF<br>
> Sb 102.00 Sb.pbe-n-kjpaw_psl.1.0.0.UPF<br>
><br>
> ATOMIC_POSITIONS crystal<br>
> Zn 0.5004326526196012 0.8660250000000002 0.0161070000000001<br>
> Zn 0.0000000000000000 0.8660250000000002 0.0161070000000001<br>
> Zn 0.5080535000000000 0.0000000000000000 0.8660249999999999<br>
> Zn 0.0080534999999999 0.0000000000000000 0.8660249999999999<br>
> Zn 0.4330125000000000 0.0161070000000001 0.0000000000000000<br>
> Zn 0.9330125000000000 0.0161070000000001 0.0000000000000000<br>
> Zn 0.8169875000000000 0.5000000000000000 0.4838930000000000<br>
> Zn 0.3169875000000000 0.5000000000000000 0.4838930000000000<br>
> Zn 0.7419465000000001 0.6339750000000000 0.4999999999999999<br>
> Zn 0.2419465000000000 0.6339750000000000 0.4999999999999999<br>
> Zn 0.7500000000000000 0.4838930000000000 0.6339749999999998<br>
> Zn 0.2500000000000000 0.4838930000000000 0.6339749999999998<br>
> Sb 0.5000000000000000 0.1339750000000000 0.9838929999999998<br>
> Sb 0.0000000000000000 0.1339750000000000 0.9838929999999998<br>
> Sb 0.4919465000000000 0.0000000000000000 0.1339750000000000<br>
> Sb 0.9919465000000000 0.0000000000000000 0.1339750000000000<br>
> Sb 0.5669875000000000 0.9838930000000000 0.0000000000000000<br>
> Sb 0.0669875000000000 0.9838930000000000 0.0000000000000000<br>
> Sb 0.1830125000000000 0.5000000000000000 0.5161070000000000<br>
> Sb 0.6830124999999999 0.5000000000000000 0.5161070000000000<br>
> Sb 0.2580535000000000 0.3660250000000000 0.4999999999999999<br>
> Sb 0.7580534999999998 0.3660250000000000 0.4999999999999999<br>
> Sb 0.2500000000000000 0.5161070000000000 0.3660250000000000<br>
> Sb 0.7500000000000000 0.5161070000000000 0.3660250000000000<br>
><br>
><br>
> K_POINTS (automatic)<br>
> 4 4 4 0 0 0<br>
><br>
><br>
> output file.<br>
> Program PWSCF v.6.3 starts on 4Jul2020 at 17:54:48<br>
><br>
> This program is part of the open-source Quantum ESPRESSO suite<br>
> for quantum simulation of materials; please cite<br>
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br>
> URL <a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">http://www.quantum-espresso.org</a>",<br>
> in publications or presentations arising from this work. More details<br>
> at<br>
> <a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.org/quote</a><br>
><br>
> Parallel version (MPI), running on 1 processors<br>
><br>
> MPI processes distributed on 1 nodes<br>
> Waiting for input...<br>
> Reading input from standard input<br>
><br>
> Current dimensions of program PWSCF are:<br>
> Max number of different atomic species (ntypx) = 10<br>
> Max number of k-points (npk) = 40000<br>
> Max angular momentum in pseudopotentials (lmaxx) = 3<br>
><br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> Error in routine cell_base_init (1):<br>
> ibrav=0: must read cell parameters<br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
><br>
> stopping ...<br>
><br>
> error in ibrav=0 , how to run scf calculation in QE.<br>
><br>
> regards<br>
> Neelam Swarnkar<br>
> Phd scholar<br>
> RGPV Bhopal.<br>
><br>
><br>
> On Sat, Jul 4, 2020 at 1:06 PM Yue-Wen Fang <<a href="mailto:yuewen.fang@gmail.com" target="_blank">yuewen.fang@gmail.com</a>> wrote:<br>
><br>
>> You can refer to Phonopy's webpage directly in which Dr. Togo has already<br>
>> shown several examples using Phonopy+QE.<br>
>> You were using the "finite displacement method" of supercells to get the<br>
>> force constants, thus the supercell structures used for force calculations<br>
>> were defined with "finite displacements", that was why you saw the<br>
>> reduction of symmetry.<br>
>><br>
>> Neelam Swarnkar <<a href="mailto:neelamswarnkar35@gmail.com" target="_blank">neelamswarnkar35@gmail.com</a>> ?2020?7?3??? ??5:31???<br>
>><br>
>>> Thanks for the reply .<br>
>>><br>
>>> Can anyone share a user guide or tutorial of phonopy . which has working<br>
>>> techniques of phonopy, how to define the structure, and how to obtain<br>
>>> required parameters.<br>
>>><br>
>>> On Thu, Jul 2, 2020 at 9:08 PM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>><br>
>>> wrote:<br>
>>><br>
>>>> > I make a supercell of dim 2 1 1 . But in the unit cell , I define a<br>
>>>> > space group R-3c (167) rhombohedral structure , but after making the<br>
>>>> > supercell its space group changed to C2 (5) .<br>
>>>><br>
>>>> This is not just a supercell, atoms are moved to phonons via force<br>
>>>> constants. Symmetry is reduced.<br>
>>>><br>
>>>> > so it can be possible or either error .<br>
>>>> > I don't know about phonopy , that's why I have a doubt.<br>
>>>> > also after running the above command. There are too many<br>
>>>> <a href="http://supercell001.in" rel="noreferrer" target="_blank">supercell001.in</a><br>
>>>> > <<a href="http://supercell001.in" rel="noreferrer" target="_blank">http://supercell001.in</a>> upto <a href="http://supercell072.in" rel="noreferrer" target="_blank">supercell072.in</a> <<a href="http://supercell072.in" rel="noreferrer" target="_blank">http://supercell072.in</a><br>
>>>> >.<br>
>>>> > which one is correct. for further scf, nscf, relax calculation in QE.<br>
>>>><br>
>>>> All of them. I.e. phonopy needs 72 calculations of forces in order to<br>
>>>> compute all the force constants. Btw a 2x1x1 supercell is very likely<br>
>>>> going to be too small for whatever you want to compute.<br>
>>>><br>
>>>> cheers<br>
>>>><br>
>>>> ><br>
>>>> ><br>
>>>> > pl. Suggest me.<br>
>>>> ><br>
>>>> > On Thu, Jul 2, 2020 at 3:16 PM Neelam Swarnkar<br>
>>>> > <<a href="mailto:neelamswarnkar35@gmail.com" target="_blank">neelamswarnkar35@gmail.com</a> <mailto:<a href="mailto:neelamswarnkar35@gmail.com" target="_blank">neelamswarnkar35@gmail.com</a>>><br>
>>>> wrote:<br>
>>>> ><br>
>>>> > Thanks for reply<br>
>>>> ><br>
>>>> ><br>
>>>> > On Thu, Jul 2, 2020, 12:37 PM Saibabu Madas<br>
>>>> > <<a href="mailto:Saibabu.Madas@eli-alps.hu" target="_blank">Saibabu.Madas@eli-alps.hu</a> <mailto:<a href="mailto:Saibabu.Madas@eli-alps.hu" target="_blank">Saibabu.Madas@eli-alps.hu</a>>><br>
>>>> wrote:<br>
>>>> ><br>
>>>> > Dear Neelam Swarnkar,<br>
>>>> ><br>
>>>> ><br>
>>>> > I believe the space between "dim" and " =" in the phonopy<br>
>>>> > command is causing the error. Please try the following<br>
>>>> command:<br>
>>>> ><br>
>>>> > "phonopy --qe -d --dim="2 1 1" -c <a href="http://filename.in" rel="noreferrer" target="_blank">filename.in</a> <<br>
>>>> <a href="http://filename.in" rel="noreferrer" target="_blank">http://filename.in</a>>"<br>
>>>> ><br>
>>>> ><br>
>>>> > Best regards,<br>
>>>> ><br>
>>>> > *Madas Saibabu*<br>
>>>> ><br>
>>>> > Early Stage Researcher<br>
>>>> ><br>
>>>> ><br>
>>>> > *ELI-HU Non-Profit Ltd.*<br>
>>>> ><br>
>>>> > Computational and Applied Materials Science Group<br>
>>>> ><br>
>>>> > Attosecond and Strong Field Science division<br>
>>>> ><br>
>>>> > HQ: H-6728 Szeged, Wolfgang Sandner utca 3.<br>
>>>> ><br>
>>>> > E-mail: <a href="mailto:Saibabu.Madas@eli-alps.hu" target="_blank">Saibabu.Madas@eli-alps.hu</a><br>
>>>> > <mailto:<a href="mailto:Saibabu.Madas@eli-alps.hu" target="_blank">Saibabu.Madas@eli-alps.hu</a>><br>
>>>> ><br>
>>>> > Website: <a href="http://www.eli-alps.hu" rel="noreferrer" target="_blank">www.eli-alps.hu</a> <<a href="http://www.eli-alps.hu" rel="noreferrer" target="_blank">http://www.eli-alps.hu</a>><br>
>>>> ><br>
>>>> ><br>
>>>> ------------------------------------------------------------------------<br>
>>>> > *From:* users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a><br>
>>>> > <mailto:<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>>> on behalf<br>
>>>> of<br>
>>>> > Neelam Swarnkar <<a href="mailto:neelamswarnkar35@gmail.com" target="_blank">neelamswarnkar35@gmail.com</a><br>
>>>> > <mailto:<a href="mailto:neelamswarnkar35@gmail.com" target="_blank">neelamswarnkar35@gmail.com</a>>><br>
>>>> > *Sent:* Thursday, July 2, 2020 7:00<br>
>>>> > *To:* Quantum ESPRESSO users Forum<br>
>>>> > *Subject:* [QE-users] supercell<br>
>>>> > Dear expert and all<br>
>>>> ><br>
>>>> > I am making a supercell of dim 2 1 1, i already installed<br>
>>>> > phonopy-2.6.0 version , but it is showing me an error.<br>
>>>> ><br>
>>>> > this is my input file<br>
>>>> ><br>
>>>> ><br>
>>>> > &control<br>
>>>> > calculation = 'scf',<br>
>>>> > prefix = '2d_exc1',<br>
>>>> > outdir = './tmp/'<br>
>>>> > pseudo_dir = './'<br>
>>>> ><br>
>>>> ><br>
>>>> > /<br>
>>>> > &system<br>
>>>> > ibrav = 0,<br>
>>>> > celldm(1)= 23.1132402,<br>
>>>> > celldm(3)= 1.016106614,<br>
>>>> > nat = 12,<br>
>>>> > ntyp = 2,<br>
>>>> > ecutwfc = 27,<br>
>>>> > ecutrho = 136<br>
>>>> ><br>
>>>> > /<br>
>>>> > &electrons<br>
>>>> > mixing_beta = 0.6<br>
>>>> > /<br>
>>>> ><br>
>>>> > ATOMIC_SPECIES<br>
>>>> > Zn 60.00 Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF<br>
>>>> > Sb 102.00 Sb.pbe-n-kjpaw_psl.1.0.0.UPF<br>
>>>> ><br>
>>>> ><br>
>>>> > ATOMIC_POSITIONS crystal<br>
>>>> > Zn 1.000000 0.866025 1.016107<br>
>>>> > Zn 1.016107 1.000000 0.866025<br>
>>>> > Zn 0.866025 1.016107 1.000000<br>
>>>> > Zn -0.366025 -0.500000 -0.516107<br>
>>>> > Zn -0.516107 -0.366025 -0.500000<br>
>>>> > Zn -0.500000 -0.516107 -0.366025<br>
>>>> > Sb -1.000000 -0.866025 -1.016107<br>
>>>> > Sb -1.016107 -1.000000 -0.866025<br>
>>>> > Sb -0.866025 -1.016107 -1.000000<br>
>>>> > Sb 0.366025 0.500000 0.516107<br>
>>>> > Sb 0.516107 0.366025 0.500000<br>
>>>> > Sb 0.500000 0.516107 0.366025<br>
>>>> ><br>
>>>> ><br>
>>>> > K_POINTS (automatic)<br>
>>>> ><br>
>>>> > 4 4 4 0 0 0<br>
>>>> ><br>
>>>> ><br>
>>>> > CELL_PARAMETERS angstrom<br>
>>>> ><br>
>>>> > 12.2309951090 0.0000000000 0.0000000000<br>
>>>> > -6.1154975550 10.5923524780 0.0000000000<br>
>>>> > 0.0000000000 0.0000000000 12.4279950260<br>
>>>> ><br>
>>>> > I don't know what's wrong in my input file.<br>
>>>> ><br>
>>>> ><br>
>>>> ><br>
>>>> ------------------------------------------------------------------------<br>
>>>> ><br>
>>>> > A jelen email ?tj?n megk?ld?tt v?lem?ny vagy inform?ci?<br>
>>>> > kiz?r?lag a k?ld? szem?ly?hez kapcsol?dik ?s nem felt?tlen?l<br>
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>>>> > _______________________________________________<br>
>>>> > Quantum ESPRESSO is supported by MaX<br>
>>>> > (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a><br>
>>>> > <<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">http://www.max-centre.eu/quantum-espresso</a>>)<br>
>>>> > users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>>>> > <mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
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>>>> ><br>
>>>> ><br>
>>>> > _______________________________________________<br>
>>>> > Quantum ESPRESSO is supported by MaX (<br>
>>>> <a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
>>>> > users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
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>>>> ><br>
>>>><br>
>>>> --<br>
>>>> Lorenzo Paulatto - Paris<br>
>>>> _______________________________________________<br>
>>>> Quantum ESPRESSO is supported by MaX (<br>
>>>> <a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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>>><br>
>>> _______________________________________________<br>
>>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a><br>
>>> )<br>
>>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
>><br>
>><br>
>><br>
>> --<br>
>><br>
>> ------------------------------------------------------------------------------------------------------------<br>
>> Yue-Wen FANG, PhD<br>
>> Tokyo Institute of Technology, Japan<br>
>><br>
>><br>
>><br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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<br>
<br>
-- <br>
------------------------------------------------------------------------------------------------------------<br>
Yue-Wen FANG, PhD<br>
Tokyo Institute of Technology, Japan<br>
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------------------------------<br>
<br>
Message: 8<br>
Date: Mon, 6 Jul 2020 09:02:53 +0000<br>
From: Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>><br>
To: "<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>"<br>
<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Sum rule violation - turbo_eels<br>
Message-ID: <<a href="mailto:5dde2b28bfcf4237a2e6d34ae81a4589@epfl.ch" target="_blank">5dde2b28bfcf4237a2e6d34ae81a4589@epfl.ch</a>><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
Dear All,<br>
<br>
<br>
> 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.<br>
<br>
<br>
Yes, this is the point. Integrations must be done to high energies, and this is not expensive at all using turbo_spectrum.<br>
<br>
<br>
Best,<br>
<br>
Iurii<br>
<br>
<br>
--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
STI - IMX - THEOS and NCCR - MARVEL<br>
Swiss Federal Institute of Technology Lausanne (EPFL)<br>
CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881<br>
<a href="http://people.epfl.ch/265334" rel="noreferrer" target="_blank">http://people.epfl.ch/265334</a><br>
________________________________<br>
From: users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Anibal Bezerra <<a href="mailto:anibal.bezerra@unifal-mg.edu.br" target="_blank">anibal.bezerra@unifal-mg.edu.br</a>><br>
Sent: Saturday, July 4, 2020 4:57:15 PM<br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Sum rule violation - turbo_eels<br>
<br>
Dear QE users and developers,<br>
<br>
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.<br>
<br>
Is it a problem with the pseudopotential (I've tried NC and USPP from SSSP Material Cloud)?<br>
<br>
I'm using a small q vector (~0,001) to get the minimum perturbation to the system, could it be the problem?<br>
<br>
Thanks in advance<br>
<br>
Anibal Bezerra<br>
The Federal University of Alfenas<br>
Alfenas - MG<br>
Brazil<br>
<br>
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Message: 9<br>
Date: Mon, 6 Jul 2020 14:57:32 +0530<br>
From: Neelam Swarnkar <<a href="mailto:neelamswarnkar35@gmail.com" target="_blank">neelamswarnkar35@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] memory problem<br>
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<br>
Dear expert and all<br>
<br>
I am making the supercell of 2x1x1 total 24 no of atoms, and perform scf<br>
calculation .but there is memory related problem currently i am using 4gb<br>
RAM.<br>
<br>
What can i do to solve this problem?<br>
<br>
Thanks in advance<br>
Neelam<br>
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Message: 10<br>
Date: Mon, 6 Jul 2020 10:52:56 +0100<br>
From: Michal Krompiec <<a href="mailto:michal.krompiec@gmail.com" target="_blank">michal.krompiec@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] memory problem<br>
Message-ID:<br>
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<br>
Dear Neelam,<br>
I am by no means an expert, but from my limited experience I can say that<br>
4GB of RAM is not a lot, to put it mildly - but at the same time, your<br>
system isn't large. In this case, I wouldn't use any parallelization on<br>
k-points (pw.x -npool 1) and make use of symmetry as much as possible<br>
(correct ibrav instead of ibrav=0). You can save memory by reducing ecutwfc<br>
(at the expense of accuracy) - so try choosing pseudopotentials which give<br>
you desired accuracy at the lowest ecutwfc (use<br>
<a href="https://www.materialscloud.org/discover/sssp" rel="noreferrer" target="_blank">https://www.materialscloud.org/discover/sssp</a> to guide you).<br>
Best,<br>
Michal<br>
<br>
On Mon, 6 Jul 2020 at 10:27, Neelam Swarnkar <<a href="mailto:neelamswarnkar35@gmail.com" target="_blank">neelamswarnkar35@gmail.com</a>><br>
wrote:<br>
<br>
> Dear expert and all<br>
><br>
> I am making the supercell of 2x1x1 total 24 no of atoms, and perform scf<br>
> calculation .but there is memory related problem currently i am using 4gb<br>
> RAM.<br>
><br>
> What can i do to solve this problem?<br>
><br>
> Thanks in advance<br>
> Neelam<br>
><br>
> _______________________________________________<br>
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