<p dir="ltr">Thank you Dr. Mitsuaki Kawamura, <br>
For your precious advice and time.<br></p>
<p dir="ltr">Kind Regards<br>
Yuhit Gupta<br>
Research Scholar<br>
S.L.I.E.T LONGOWAL<br>
INDIA<br>
</p>
<div class="gmail_extra"><br><div class="gmail_quote">On 04-Dec-2017 10:35 PM, <<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Pw_forum mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Re: problem in relaxing gold cluster (Ari P Seitsonen)<br>
2. Re: Error in routine sym_rho_init_shell (4): lone vector<br>
(Manoar Hossain)<br>
3. Re: (no subject) (Mitsuaki Kawamura)<br>
4. Re: problem in relaxing gold cluster (David Foster)<br>
5. SOC pseudopotential (Eliya Asmani)<br>
6. Re: Phonon dispersion with LO-TO splitting (Barnali Bhattacharya)<br>
7. Re: SOC pseudopotential (Lorenzo Paulatto)<br>
8. Re: Error in routine sym_rho_init_shell (4): lone vector<br>
(Paolo Giannozzi)<br>
<br>
<br>
------------------------------<wbr>------------------------------<wbr>----------<br>
<br>
Message: 1<br>
Date: Sun, 3 Dec 2017 12:38:03 +0100 (CET)<br>
From: Ari P Seitsonen <<a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a>><br>
Subject: Re: [Pw_forum] problem in relaxing gold cluster<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:alpine.DEB.2.20.1712031229420.5423@kubo.chimie.ens.fr">alpine.DEB.2.20.<wbr>1712031229420.5423@kubo.<wbr>chimie.ens.fr</a>><br>
Content-Type: text/plain; charset="iso-8859-15"<br>
<br>
<br>
Dear Haja Zareyi,<br>
<br>
[Next time with affiliation please :) ]<br>
<br>
'hgh' in the name of the pseudo potential => it is norm-conserving, no<br>
need to specify 'ecutrho'. Did you check that the 'ecutwfc' was<br>
sufficient for a reasonable convergence?<br>
<br>
Greetings from Lviv/Lemberg,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<wbr>*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<wbr>-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" rel="noreferrer" target="_blank">http://www.iki.fi/~apsi/</a><br>
Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris<br>
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<br>
<br>
<br>
On Sun, 3 Dec 2017, hajar zareyi wrote:<br>
<br>
> Dear all,<br>
><br>
> I am trying to relax gold cluster but the structure is going to break apart. there is my input file<br>
><br>
> ?&CONTROL<br>
> calculation = 'relax' ,<br>
> restart_mode = 'from_scratch' ,<br>
> outdir="./TMP",<br>
> pseudo_dir ="./", ? ? ? ??<br>
> tprnfor ? = .true.<br>
> tstress = .true.<br>
> prefix = 'AU',<br>
> /<br>
> &SYSTEM<br>
> ibrav = 1,<br>
> celldm(1) = 34.75,<br>
> nat = 13,<br>
> ntyp = 1,<br>
> ecutwfc = 45 ,<br>
> ecutrho = 500, ? ? ? ? ? ? ? ? ? ? ??<br>
> occupations = 'smearing' ,<br>
> degauss= 0.01 ,<br>
> smearing= 'gaussian',<br>
> /<br>
> ?&ELECTRONS<br>
> mixing_mode = 'local-TF' ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ??<br>
> mixing_beta = 0.7<br>
> conv_thr = 1.D-6 ,?<br>
> /<br>
> ?&IONS<br>
> /<br>
> ?&CELL<br>
> /<br>
> ATOMIC_SPECIES<br>
> Au ? ?196.966657 ? Au.blyp-d-hgh.UPF<br>
> ATOMIC_POSITIONS (angstrom)<br>
> Au 7.0000000 10.0000000 10.0000000<br>
> Au 8.3600000 7.6440000 10.0000000<br>
> Au 11.0800000 7.6440000 10.0000000<br>
> Au 12.4400000 10.0000000 10.0000000<br>
> Au 11.0800000 12.3560000 10.0000000<br>
> Au 8.3600000 12.3560000 10.0000000<br>
> Au 9.7200000 10.0000000 ?10.0000000<br>
> Au 9.7238155 8.4315277 ?7.777622<br>
> Au 8.3424810 10.7842271 ?7.780175<br>
> Au 11.0523480 10.8179223 ?7.78000<br>
> Au 9.7238155 8.4315277 ?12.2223780<br>
> Au 8.3328179 10.7673656 ?12.2200000<br>
> Au 11.0523480 10.8179223 ?12.2200000<br>
><br>
> K_POINTS gamma<br>
><br>
> is there any one to help me to correct it<br>
><br>
> ?<br>
><br>
><br>
> --<br>
> This message has been scanned for viruses and dangerous content by<br>
> KNTU Antispam System (E.F.A. Project), and is believed to be clean.<br>
><br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Sun, 3 Dec 2017 18:39:36 +0530<br>
From: Manoar Hossain <<a href="mailto:manoarphy@niser.ac.in">manoarphy@niser.ac.in</a>><br>
Subject: Re: [Pw_forum] Error in routine sym_rho_init_shell (4): lone<br>
vector<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CADj-Gb9D7LudTe=<a href="mailto:0TS%2Bd_uPEkjxLx4AzRFAS7eMyeprFnyUQkQ@mail.gmail.com">0TS+d_<wbr>uPEkjxLx4AzRFAS7eMyeprFnyUQkQ@<wbr>mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Paolo,<br>
<br>
Thanks for your kind reply but<br>
<br>
"(12.330460450=7.1189946603*<wbr>sqrt(3))" ------(A)<br>
<br>
Your first suggestion (A) is not working, can you please enlighten me why ?<br>
Also what is the permanent solution ?<br>
Here I attached the relevant files.<br>
<br>
Thanks in advance.<br>
<br>
<br>
<br>
<br>
Regards,<br>
<br>
On Fri, Dec 1, 2017 at 10:03 PM, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
wrote:<br>
<br>
> On Thu, Nov 30, 2017 at 3:02 PM, Manoar Hossain <<a href="mailto:manoarphy@niser.ac.in">manoarphy@niser.ac.in</a>><br>
> wrote:<br>
><br>
> can anybody please tell me why this is happening ?<br>
>><br>
><br>
> the code recognizes hexagonal symmetry in your data. In order to<br>
> symmetrize the charge density, the code needs to reorganize G-vectors in<br>
> such a way that only entire shells of G-vectors are present on each<br>
> processor. Since however your lattice vectors are not exactly hexagonal,<br>
> the algorithm may fail in some unfortunate cases, ending up with half a<br>
> shell on one processor, half a shell on another one. Unfortunately there is<br>
> no easy workaround, but ...<br>
><br>
> And without reducing (or changing) the lattice parameter then how one can<br>
>> get rid of this error ?<br>
>><br>
><br>
> ... if you specify your lattice vectors as<br>
><br>
> CELL_PARAMETERS<br>
> 7.1189946603 12.330460450 0.000000000<br>
> -7.1189946603 12.330460450 0.000000000<br>
> 0.0000000 0.0000000 19.000000000<br>
><br>
> (12.330460450=7.1189946603*<wbr>sqrt(3)) instead of<br>
><br>
> CELL_PARAMETERS<br>
> 7.1189946603 12.330463153 0.000000000<br>
> -7.1189946603 12.330463153 0.000000000<br>
> 0.0000000 0.0000000 19.000000000<br>
><br>
> it works. As a rule, it is a good idea to use "exact" lattice vectors (by<br>
> specifying ibrav, or the space group) instead of user-supplied lattice<br>
> vectors whenever symmetry is important.<br>
><br>
> Paolo<br>
> --<br>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
><br>
><br>
> ______________________________<wbr>_________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
><br>
<br>
<br>
<br>
--<br>
Manoar Hossain<br>
Research Scholar<br>
School of Physical Sciences<br>
NISER, Bhubaneswar<br>
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<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Sun, 3 Dec 2017 22:57:23 +0900<br>
From: "Mitsuaki Kawamura" <<a href="mailto:mkawamura@issp.u-tokyo.ac.jp">mkawamura@issp.u-tokyo.ac.jp</a>><br>
Subject: Re: [Pw_forum] (no subject)<br>
To: "'PWSCF Forum'" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <006e01d36c3e$a5572400$<wbr>f0056c00$@<a href="http://issp.u-tokyo.ac.jp" rel="noreferrer" target="_blank">issp.u-tokyo.ac.jp</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Yuhit<br>
<br>
You forgot to write the subject and your affiliation.<br>
The following things may help you.<br>
<br>
Examples of QE<br>
<a href="http://qe-forge.org/gf/download/frsrelease/244/1115/qe-6.2-examples.tar.gz" rel="noreferrer" target="_blank">http://qe-forge.org/gf/<wbr>download/frsrelease/244/1115/<wbr>qe-6.2-examples.tar.gz</a><br>
Tutorial slides<br>
<a href="http://www.quantum-espresso.org/tutorials/" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org/tutorials/</a><br>
List of schools, workshops, and tutorials<br>
<a href="http://www.quantum-espresso.org/complete-qe-schools-workshops-and-tutorials/" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org/complete-qe-schools-<wbr>workshops-and-tutorials/</a><br>
<br>
If some school of QE will be held in your country (or somewhere), you should join that.<br>
<br>
Best regards,<br>
Mitsuaki Kawamura<br>
<br>
--<br>
------------------------------<wbr>------------------------<br>
Dr. Mitsuaki Kawamura<br>
Software Advancement Team<br>
Supercomputer Section<br>
Materials Design and Characterization Laboratory<br>
The Institute for Solid State Physics, Kashiwa, Japan<br>
e-mail : <a href="mailto:mkawamura@issp.u-tokyo.ac.jp">mkawamura@issp.u-tokyo.ac.jp</a><br>
------------------------------<wbr>------------------------<br>
<br>
From: <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> [mailto:<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@<wbr>pwscf.org</a>] On Behalf Of Yuhit Gupta<br>
Sent: Sunday, December 3, 2017 12:05 AM<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Subject: [Pw_forum] (no subject)<br>
<br>
I want to learn the Quantum espresso for doing pw,ph and pp.x calculation please suggest how to start<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Sun, 3 Dec 2017 15:36:54 +0000 (UTC)<br>
From: David Foster <<a href="mailto:davidfoster751@yahoo.com">davidfoster751@yahoo.com</a>><br>
Subject: Re: [Pw_forum] problem in relaxing gold cluster<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:1993135738.667109.1512315414408@mail.yahoo.com">1993135738.667109.<wbr>1512315414408@mail.yahoo.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi I suggest some points for you:<br>
1-You can use ibrav=0 (instead of ibrav=1) and a big box (diameter of your cluster+10 A in each direction). place the cluster in the center of the box.2- reduce mixing_beta3- leave the mixing_mode to be its default value.<br>
<br>
<br>
Regards<br>
<br>
David<br>
<br>
On Sunday, December 3, 2017, 2:49:08 PM GMT+3:30, hajar zareyi <<a href="mailto:zareyi.h@mail.kntu.ac.ir">zareyi.h@mail.kntu.ac.ir</a>> wrote:<br>
<br>
Dear all,<br>
I am trying to relax gold cluster but the structure is going to break apart. there is my input file<br>
?&CONTROLcalculation = 'relax' ,restart_mode = 'from_scratch' ,outdir="./TMP",pseudo_dir ="./", ? ? ? ??tprnfor ? = .true.tstress = .true.prefix = 'AU',/&SYSTEMibrav = 1,celldm(1) = 34.75,nat = 13,ntyp = 1,ecutwfc = 45 ,ecutrho = 500, ? ? ? ? ? ? ? ? ? ? ??occupations = 'smearing' ,degauss= 0.01 ,smearing= 'gaussian',/?&ELECTRONSmixing_<wbr>mode = 'local-TF' ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ??mixing_beta = 0.7conv_thr = 1.D-6 ,?/?&IONS/?&CELL/ATOMIC_<wbr>SPECIESAu ? ?196.966657 ? Au.blyp-d-hgh.UPFATOMIC_<wbr>POSITIONS (angstrom)Au 7.0000000 10.0000000 10.0000000Au 8.3600000 7.6440000 10.0000000Au 11.0800000 7.6440000 10.0000000Au 12.4400000 10.0000000 10.0000000Au 11.0800000 12.3560000 10.0000000Au 8.3600000 12.3560000 10.0000000Au 9.7200000 10.0000000 ?10.0000000Au 9.7238155 8.4315277 ?7.777622Au 8.3424810 10.7842271 ?7.780175Au 11.0523480 10.8179223 ?7.78000Au 9.7238155 8.4315277 ?12.2223780Au 8.3328179 10.7673656 ?12.2200000Au 11.0523480 10.8179223 ?12.2200000<br>
K_POINTS gamma<br>
is there any one to help me to correct it<br>
?<br>
<br>
--<br>
This message has been scanned for viruses and dangerous content by<br>
KNTU Antispam System (E.F.A. Project), and is believed to be clean.________________________<wbr>_______________________<br>
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------------------------------<br>
<br>
Message: 5<br>
Date: Sun, 3 Dec 2017 23:45:53 +0330<br>
From: Eliya Asmani <<a href="mailto:eliya6191@gmail.com">eliya6191@gmail.com</a>><br>
Subject: [Pw_forum] SOC pseudopotential<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CANcCFp1JgRUEuodpDpontWBLA=<a href="mailto:8qk%2Bfie%2BEgRFehw3_d35Ewow@mail.gmail.com">8q<wbr>k+fie+EgRFehw3_d35Ewow@mail.<wbr>gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all,<br>
<br>
I would like to perform calculations for w and Te with SOC effect. I could<br>
not find full relativistic *normconserving* pseudopotential for them. As I<br>
know in PSlibrary, we can make just for Ultrasoft and PAW<br>
pseudopotentials.<br>
<br>
Can someone quid me to find it?<br>
<br>
Eliya Asmani,<br>
Postdoctoral Researcher<br>
School of Physics, Institute for Research in Fundamental Sciences (IPM)<br>
Tehran, Iran<br>
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------------------------------<br>
<br>
Message: 6<br>
Date: Mon, 4 Dec 2017 12:04:38 +0530<br>
From: Barnali Bhattacharya <<a href="mailto:barnalidgbhatt@gmail.com">barnalidgbhatt@gmail.com</a>><br>
Subject: Re: [Pw_forum] Phonon dispersion with LO-TO splitting<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CANJL4CPTDQHrzcU11eyENF45kb2mwrno0V7vkWionS6ojWeYGQ@mail.gmail.com">CANJL4CPTDQHrzcU11eyENF45kb2m<wbr>wrno0V7vkWionS6ojWeYGQ@mail.<wbr>gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Lorenzo Paulatto,<br>
<br>
Thank you for your reply. But recently I have gone your Physical review<br>
paper (PHYSICAL REVIEW B *87*, 214303 (2013)<br>
) where you have shown phonon dispersion with LO-TO splitting for graphene<br>
(Figure 2) in page 214303-4.<br>
<br>
"Figure 2 shows the calculated graphene phonon dispersion,<br>
the respective anharmonic broadening and the vibrational<br>
density of states (VDOS). The branches are labeled in the usual<br>
way.25 There are three acoustic branches (ZA, TA, LA) and<br>
three optical branches (ZO, TO, LO). ZA and ZO correspond<br>
to an atomic motion perpendicular to the graphene plane (*z*<br>
direction), all the other branches are polarized parallel to the<br>
plane."<br>
<br>
Being motivated by work I want to reproduce this curve. Please guide me.<br>
<br>
Thanking you<br>
<br>
Barnali Bhattacharya<br>
<br>
CSIR SRF, Assam University,<br>
<br>
Silchar-788011<br>
<br>
Assam, INDIA<br>
<br>
<br>
On Fri, Dec 1, 2017 at 12:03 AM, Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com">paulatz@gmail.com</a>> wrote:<br>
<br>
> Dear Barnali,<br>
> There is no LO-TO splitting in graphene, or more precisely, it is zero.<br>
><br>
> Kind regards<br>
><br>
> --<br>
> Lorenzo Paulatto<br>
> Written on a virtual keyboard with real fingers<br>
><br>
> On 30 Nov 2017 3:59 pm, "Barnali Bhattacharya" <<a href="mailto:barnalidgbhatt@gmail.com">barnalidgbhatt@gmail.com</a>><br>
> wrote:<br>
><br>
> Dear QE USERS,<br>
><br>
><br>
><br>
> I am trying to reproduce the phonon dispersion with LO-TO splitting of graphene by using quantum espresso code.<br>
><br>
> To get LO-TO splitting, I have added epsil=.true. as well as zeu=.true. in the input file of ph.x. and calculated the phonon modes at q=0 (gamma point).<br>
><br>
> Then I have used dynmat.x. for getting LO-TO splitting.<br>
><br>
> At first, I did not added the propagation direction for q in the input file of dynmat.x .<br>
><br>
> After running dynmat.x, it gives the following line in the output<br>
><br>
> ????????????????????..<br>
><br>
> A direction for q was not specified:TO-LO splitting will be absent<br>
><br>
> ?????????????????.<br>
><br>
> Then I specify the q-point like<br>
><br>
> q(1)=0.01, q(2)=0.0, q(3)=0.00 in the input file of dynmat.x .<br>
><br>
> As a result the above line disappear from the output and the output is something like that<br>
><br>
> ??????????????????????????????<wbr>??????????????.<br>
><br>
> Reading Dynamical Matrix from file dmat.gra<br>
><br>
> ...Force constants read<br>
><br>
> ...epsilon and Z* read<br>
><br>
> Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 2.089033E-02<br>
><br>
> Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 1.397683E-04<br>
><br>
><br>
><br>
> Polarizability (A^3 units)<br>
><br>
> multiply by 0.417318 for Clausius-Mossotti correction<br>
><br>
> 25.389880 0.000000 0.000000<br>
><br>
> 0.000000 25.389880 0.000000<br>
><br>
> 0.000000 0.000000 1.110081<br>
><br>
><br>
><br>
> IR activities are in (D/A)^2/amu units<br>
><br>
><br>
><br>
> # mode [cm-1] [THz] IR<br>
><br>
> 1 -0.00 -0.0000 0.0000<br>
><br>
> 2 -0.00 -0.0000 0.0000<br>
><br>
> 3 -0.00 -0.0000 0.0000<br>
><br>
> 4 886.97 26.5907 0.0000<br>
><br>
> 5 1701.94 51.0228 0.0000<br>
><br>
> 6 1701.94 51.0228 0.0000<br>
><br>
> ??????????????????????????????<wbr>???????.<br>
><br>
> So please tell me<br>
><br>
> 1) from which file LO-TO splitting can be found?<br>
><br>
><br>
><br>
> 2) How can I get the phonon dispersion with LO-TO splitting of graphene?<br>
><br>
><br>
><br>
> I am waiting for any kind suggestions. For details, I am attaching here<br>
> the input files and the dispersion curve which I want to reproduce?<br>
><br>
><br>
><br>
> Thanks in advance.<br>
><br>
><br>
><br>
> Sincerely<br>
><br>
> Barnali Bhattacharya<br>
><br>
> CSIR SRF, Assam University,<br>
><br>
> Silchar-788011<br>
><br>
> Assam, INDIA<br>
><br>
><br>
><br>
><br>
><br>
><br>
> ______________________________<wbr>_________________<br>
> Pw_forum mailing list<br>
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><br>
><br>
><br>
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<br>
Message: 7<br>
Date: Mon, 4 Dec 2017 08:51:44 +0100<br>
From: Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com">paulatz@gmail.com</a>><br>
Subject: Re: [Pw_forum] SOC pseudopotential<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:a5d41d27-c9bb-2620-6dc1-8111bd36b203@gmail.com">a5d41d27-c9bb-2620-6dc1-<wbr>8111bd36b203@gmail.com</a>><br>
Content-Type: text/plain; charset=utf-8; format=flowed<br>
<br>
> I would like to perform calculations for w and Te with SOC effect. I<br>
> could not find full relativistic _normconserving_ pseudopotential for<br>
> them.<br>
<br>
Hello,<br>
why do you need this specific combination? I cannot think of any code<br>
that can do SOC but not US. Mostly thanks to Andrea Dal Corso being the<br>
main author of both.<br>
<br>
That said, I was able to re-generate some of the SG15-ONCV<br>
pseudopotentials (which are norm-conserving) with the full-relativistic<br>
version of the ONCV code, without too much hassle, just spending a day<br>
reading the documentation and testing.<br>
<br>
Disclaimer!<br>
Please note that:<br>
1. I am in no way related to the SG15 library or the ONCV code<br>
2. I do not have time to support every code in the world.<br>
<br>
Please do NOT ask ME for help on this subject, I won't provide any.<br>
<br>
kind regards<br>
<br>
<br>
> As I know in PSlibrary, we can make? just for? Ultrasoft and PAW<br>
> pseudopotentials.<br>
><br>
> Can someone quid me to find it?<br>
><br>
> Eliya Asmani,<br>
> Postdoctoral Researcher<br>
> School of Physics, Institute for Research in Fundamental Sciences (IPM)<br>
> Tehran, Iran<br>
><br>
><br>
><br>
><br>
> ______________________________<wbr>_________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
><br>
<br>
--<br>
Lorenzo Paulatto - Paris<br>
<br>
<br>
------------------------------<br>
<br>
Message: 8<br>
Date: Mon, 4 Dec 2017 10:28:16 +0100<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
Subject: Re: [Pw_forum] Error in routine sym_rho_init_shell (4): lone<br>
vector<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAPMgbCvxiWkq7TOnnvgB69cYU5EOq9stkgdisGBybprJdd0fiw@mail.gmail.com">CAPMgbCvxiWkq7TOnnvgB69cYU5EO<wbr>q9stkgdisGBybprJdd0fiw@mail.<wbr>gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
On Sun, Dec 3, 2017 at 2:09 PM, Manoar Hossain <<a href="mailto:manoarphy@niser.ac.in">manoarphy@niser.ac.in</a>><br>
wrote:<br>
<br>
Thanks for your kind reply but [...] Your first suggestion (A) is not<br>
> working, can you please enlighten me why ?<br>
><br>
<br>
I am not a Zen master. I can just explain the origin of a problem, but if<br>
you do not read, or do not understand, my explanations, there is nothing I<br>
can do. Anyway:<br>
1. I am 10% sure my fix works for the input data you sent a few days ago<br>
2. The input data you just sent has the same problem: input lattice vectors<br>
that are close to hexagonal, but not exactly hexagonal<br>
<br>
<br>
> Also what is the permanent solution ?<br>
><br>
<br>
The permanent solution is to disable symmetry with user-supplied lattice<br>
vectors.<br>
<br>
Here I attached the relevant files.<br>
><br>
> Thanks in advance.<br>
><br>
><br>
><br>
><br>
> Regards,<br>
><br>
> On Fri, Dec 1, 2017 at 10:03 PM, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
> wrote:<br>
><br>
>> On Thu, Nov 30, 2017 at 3:02 PM, Manoar Hossain <<a href="mailto:manoarphy@niser.ac.in">manoarphy@niser.ac.in</a>><br>
>> wrote:<br>
>><br>
>> can anybody please tell me why this is happening ?<br>
>>><br>
>><br>
>> the code recognizes hexagonal symmetry in your data. In order to<br>
>> symmetrize the charge density, the code needs to reorganize G-vectors in<br>
>> such a way that only entire shells of G-vectors are present on each<br>
>> processor. Since however your lattice vectors are not exactly hexagonal,<br>
>> the algorithm may fail in some unfortunate cases, ending up with half a<br>
>> shell on one processor, half a shell on another one. Unfortunately there is<br>
>> no easy workaround, but ...<br>
>><br>
>> And without reducing (or changing) the lattice parameter then how one can<br>
>>> get rid of this error ?<br>
>>><br>
>><br>
>> ... if you specify your lattice vectors as<br>
>><br>
>> CELL_PARAMETERS<br>
>> 7.1189946603 12.330460450 0.000000000<br>
>> -7.1189946603 12.330460450 0.000000000<br>
>> 0.0000000 0.0000000 19.000000000<br>
>><br>
>> (12.330460450=7.1189946603*<wbr>sqrt(3)) instead of<br>
>><br>
>> CELL_PARAMETERS<br>
>> 7.1189946603 12.330463153 0.000000000<br>
>> -7.1189946603 12.330463153 0.000000000<br>
>> 0.0000000 0.0000000 19.000000000<br>
>><br>
>> it works. As a rule, it is a good idea to use "exact" lattice vectors (by<br>
>> specifying ibrav, or the space group) instead of user-supplied lattice<br>
>> vectors whenever symmetry is important.<br>
>><br>
>> Paolo<br>
>> --<br>
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
>> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222<br>
>> <+39%200432%20558222><br>
>><br>
>><br>
>> ______________________________<wbr>_________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
>><br>
><br>
><br>
><br>
> --<br>
> Manoar Hossain<br>
> Research Scholar<br>
> School of Physical Sciences<br>
> NISER, Bhubaneswar<br>
><br>
> ______________________________<wbr>_________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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><br>
<br>
<br>
<br>
--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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</blockquote></div></div>