Thank you Dr. Mitsuaki Kawamura, For your precious advice and time. Kind Regards Yuhit Gupta Research Scholar S.L.I.E.T LONGOWAL INDIA
On 04-Dec-2017 10:35 PM, <[email protected]> wrote: > Send Pw_forum mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > 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 Pw_forum digest..." > > > Today's Topics: > > 1. Re: problem in relaxing gold cluster (Ari P Seitsonen) > 2. Re: Error in routine sym_rho_init_shell (4): lone vector > (Manoar Hossain) > 3. Re: (no subject) (Mitsuaki Kawamura) > 4. Re: problem in relaxing gold cluster (David Foster) > 5. SOC pseudopotential (Eliya Asmani) > 6. Re: Phonon dispersion with LO-TO splitting (Barnali Bhattacharya) > 7. Re: SOC pseudopotential (Lorenzo Paulatto) > 8. Re: Error in routine sym_rho_init_shell (4): lone vector > (Paolo Giannozzi) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sun, 3 Dec 2017 12:38:03 +0100 (CET) > From: Ari P Seitsonen <[email protected]> > Subject: Re: [Pw_forum] problem in relaxing gold cluster > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset="iso-8859-15" > > > Dear Haja Zareyi, > > [Next time with affiliation please :) ] > > 'hgh' in the name of the pseudo potential => it is norm-conserving, no > need to specify 'ecutrho'. Did you check that the 'ecutwfc' was > sufficient for a reasonable convergence? > > Greetings from Lviv/Lemberg, > > apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*= > -=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ > Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris > Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 > > > On Sun, 3 Dec 2017, hajar zareyi wrote: > > > Dear all, > > > > I am trying to relax gold cluster but the structure is going to break > apart. there is my input file > > > > ?&CONTROL > > calculation = 'relax' , > > restart_mode = 'from_scratch' , > > outdir="./TMP", > > pseudo_dir ="./", ? ? ? ?? > > tprnfor ? = .true. > > tstress = .true. > > prefix = 'AU', > > / > > &SYSTEM > > ibrav = 1, > > celldm(1) = 34.75, > > nat = 13, > > ntyp = 1, > > ecutwfc = 45 , > > ecutrho = 500, ? ? ? ? ? ? ? ? ? ? ?? > > occupations = 'smearing' , > > degauss= 0.01 , > > smearing= 'gaussian', > > / > > ?&ELECTRONS > > mixing_mode = 'local-TF' ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?? > > mixing_beta = 0.7 > > conv_thr = 1.D-6 ,? > > / > > ?&IONS > > / > > ?&CELL > > / > > ATOMIC_SPECIES > > Au ? ?196.966657 ? Au.blyp-d-hgh.UPF > > ATOMIC_POSITIONS (angstrom) > > Au 7.0000000 10.0000000 10.0000000 > > Au 8.3600000 7.6440000 10.0000000 > > Au 11.0800000 7.6440000 10.0000000 > > Au 12.4400000 10.0000000 10.0000000 > > Au 11.0800000 12.3560000 10.0000000 > > Au 8.3600000 12.3560000 10.0000000 > > Au 9.7200000 10.0000000 ?10.0000000 > > Au 9.7238155 8.4315277 ?7.777622 > > Au 8.3424810 10.7842271 ?7.780175 > > Au 11.0523480 10.8179223 ?7.78000 > > Au 9.7238155 8.4315277 ?12.2223780 > > Au 8.3328179 10.7673656 ?12.2200000 > > Au 11.0523480 10.8179223 ?12.2200000 > > > > K_POINTS gamma > > > > is there any one to help me to correct it > > > > ? > > > > > > -- > > This message has been scanned for viruses and dangerous content by > > KNTU Antispam System (E.F.A. Project), and is believed to be clean. > > > > ------------------------------ > > Message: 2 > Date: Sun, 3 Dec 2017 18:39:36 +0530 > From: Manoar Hossain <[email protected]> > Subject: Re: [Pw_forum] Error in routine sym_rho_init_shell (4): lone > vector > To: PWSCF Forum <[email protected]> > Message-ID: > <CADj-Gb9D7LudTe=0TS+d_uPEkjxLx4AzRFAS7eMyeprFnyUQkQ@ > mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear Paolo, > > Thanks for your kind reply but > > "(12.330460450=7.1189946603*sqrt(3))" ------(A) > > Your first suggestion (A) is not working, can you please enlighten me why ? > Also what is the permanent solution ? > Here I attached the relevant files. > > Thanks in advance. > > > > > Regards, > > On Fri, Dec 1, 2017 at 10:03 PM, Paolo Giannozzi <[email protected]> > wrote: > > > On Thu, Nov 30, 2017 at 3:02 PM, Manoar Hossain <[email protected]> > > wrote: > > > > can anybody please tell me why this is happening ? > >> > > > > the code recognizes hexagonal symmetry in your data. In order to > > symmetrize the charge density, the code needs to reorganize G-vectors in > > such a way that only entire shells of G-vectors are present on each > > processor. Since however your lattice vectors are not exactly hexagonal, > > the algorithm may fail in some unfortunate cases, ending up with half a > > shell on one processor, half a shell on another one. Unfortunately there > is > > no easy workaround, but ... > > > > And without reducing (or changing) the lattice parameter then how one can > >> get rid of this error ? > >> > > > > ... if you specify your lattice vectors as > > > > CELL_PARAMETERS > > 7.1189946603 12.330460450 0.000000000 > > -7.1189946603 12.330460450 0.000000000 > > 0.0000000 0.0000000 19.000000000 > > > > (12.330460450=7.1189946603*sqrt(3)) instead of > > > > CELL_PARAMETERS > > 7.1189946603 12.330463153 0.000000000 > > -7.1189946603 12.330463153 0.000000000 > > 0.0000000 0.0000000 19.000000000 > > > > it works. As a rule, it is a good idea to use "exact" lattice vectors (by > > specifying ibrav, or the space group) instead of user-supplied lattice > > vectors whenever symmetry is important. > > > > Paolo > > -- > > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > -- > Manoar Hossain > Research Scholar > School of Physical Sciences > NISER, Bhubaneswar > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://pwscf.org/pipermail/pw_forum/attachments/20171203/ > 2a7c40fc/attachment-0001.html > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: mos2_bi_relax.in > Type: application/octet-stream > Size: 5227 bytes > Desc: not available > Url : http://pwscf.org/pipermail/pw_forum/attachments/20171203/ > 2a7c40fc/attachment-0003.obj > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: mos2_bi_relax.out > Type: application/octet-stream > Size: 62589 bytes > Desc: not available > Url : http://pwscf.org/pipermail/pw_forum/attachments/20171203/ > 2a7c40fc/attachment-0004.obj > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: mos2_bi_CRASH > Type: application/octet-stream > Size: 255 bytes > Desc: not available > Url : http://pwscf.org/pipermail/pw_forum/attachments/20171203/ > 2a7c40fc/attachment-0005.obj > > ------------------------------ > > Message: 3 > Date: Sun, 3 Dec 2017 22:57:23 +0900 > From: "Mitsuaki Kawamura" <[email protected]> > Subject: Re: [Pw_forum] (no subject) > To: "'PWSCF Forum'" <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8" > > Dear Yuhit > > You forgot to write the subject and your affiliation. > The following things may help you. > > Examples of QE > http://qe-forge.org/gf/download/frsrelease/244/1115/qe-6.2-examples.tar.gz > Tutorial slides > http://www.quantum-espresso.org/tutorials/ > List of schools, workshops, and tutorials > http://www.quantum-espresso.org/complete-qe-schools- > workshops-and-tutorials/ > > If some school of QE will be held in your country (or somewhere), you > should join that. > > Best regards, > Mitsuaki Kawamura > > -- > ------------------------------------------------------ > Dr. Mitsuaki Kawamura > Software Advancement Team > Supercomputer Section > Materials Design and Characterization Laboratory > The Institute for Solid State Physics, Kashiwa, Japan > e-mail : [email protected] > ------------------------------------------------------ > > From: [email protected] [mailto:[email protected]] On > Behalf Of Yuhit Gupta > Sent: Sunday, December 3, 2017 12:05 AM > To: [email protected] > Subject: [Pw_forum] (no subject) > > I want to learn the Quantum espresso for doing pw,ph and pp.x calculation > please suggest how to start > > > > > ------------------------------ > > Message: 4 > Date: Sun, 3 Dec 2017 15:36:54 +0000 (UTC) > From: David Foster <[email protected]> > Subject: Re: [Pw_forum] problem in relaxing gold cluster > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8" > > Hi I suggest some points for you: > 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. > > > Regards > > David > > On Sunday, December 3, 2017, 2:49:08 PM GMT+3:30, hajar zareyi < > [email protected]> wrote: > > Dear all, > I am trying to relax gold cluster but the structure is going to break > apart. there is my input file > ?&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_mode = > 'local-TF' ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ??mixing_beta = 0.7conv_thr = > 1.D-6 ,?/?&IONS/?&CELL/ATOMIC_SPECIESAu ? ?196.966657 ? > Au.blyp-d-hgh.UPFATOMIC_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 > K_POINTS gamma > is there any one to help me to correct it > ? > > -- > This message has been scanned for viruses and dangerous content by > KNTU Antispam System (E.F.A. Project), and is believed to be > clean._______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://pwscf.org/pipermail/pw_forum/attachments/20171203/ > fedc4b41/attachment-0001.html > > ------------------------------ > > Message: 5 > Date: Sun, 3 Dec 2017 23:45:53 +0330 > From: Eliya Asmani <[email protected]> > Subject: [Pw_forum] SOC pseudopotential > To: PWSCF Forum <[email protected]> > Message-ID: > <CANcCFp1JgRUEuodpDpontWBLA=8qk+fie+EgRFehw3_d35Ewow@mail. > gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear all, > > I would like to perform calculations for w and Te with SOC effect. I could > not find full relativistic *normconserving* pseudopotential for them. As I > know in PSlibrary, we can make just for Ultrasoft and PAW > pseudopotentials. > > Can someone quid me to find it? > > Eliya Asmani, > Postdoctoral Researcher > School of Physics, Institute for Research in Fundamental Sciences (IPM) > Tehran, Iran > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://pwscf.org/pipermail/pw_forum/attachments/20171203/ > 9eb8624b/attachment-0001.html > > ------------------------------ > > Message: 6 > Date: Mon, 4 Dec 2017 12:04:38 +0530 > From: Barnali Bhattacharya <[email protected]> > Subject: Re: [Pw_forum] Phonon dispersion with LO-TO splitting > To: PWSCF Forum <[email protected]> > Message-ID: > <CANJL4CPTDQHrzcU11eyENF45kb2mwrno0V7vkWionS6ojWeYGQ@mail. > gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear Lorenzo Paulatto, > > Thank you for your reply. But recently I have gone your Physical review > paper (PHYSICAL REVIEW B *87*, 214303 (2013) > ) where you have shown phonon dispersion with LO-TO splitting for graphene > (Figure 2) in page 214303-4. > > "Figure 2 shows the calculated graphene phonon dispersion, > the respective anharmonic broadening and the vibrational > density of states (VDOS). The branches are labeled in the usual > way.25 There are three acoustic branches (ZA, TA, LA) and > three optical branches (ZO, TO, LO). ZA and ZO correspond > to an atomic motion perpendicular to the graphene plane (*z* > direction), all the other branches are polarized parallel to the > plane." > > Being motivated by work I want to reproduce this curve. Please guide me. > > Thanking you > > Barnali Bhattacharya > > CSIR SRF, Assam University, > > Silchar-788011 > > Assam, INDIA > > > On Fri, Dec 1, 2017 at 12:03 AM, Lorenzo Paulatto <[email protected]> > wrote: > > > Dear Barnali, > > There is no LO-TO splitting in graphene, or more precisely, it is zero. > > > > Kind regards > > > > -- > > Lorenzo Paulatto > > Written on a virtual keyboard with real fingers > > > > On 30 Nov 2017 3:59 pm, "Barnali Bhattacharya" <[email protected] > > > > wrote: > > > > Dear QE USERS, > > > > > > > > I am trying to reproduce the phonon dispersion with LO-TO splitting of > graphene by using quantum espresso code. > > > > 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). > > > > Then I have used dynmat.x. for getting LO-TO splitting. > > > > At first, I did not added the propagation direction for q in the input > file of dynmat.x . > > > > After running dynmat.x, it gives the following line in the output > > > > ????????????????????.. > > > > A direction for q was not specified:TO-LO splitting will be absent > > > > ?????????????????. > > > > Then I specify the q-point like > > > > q(1)=0.01, q(2)=0.0, q(3)=0.00 in the input file of dynmat.x . > > > > As a result the above line disappear from the output and the output is > something like that > > > > ????????????????????????????????????????????. > > > > Reading Dynamical Matrix from file dmat.gra > > > > ...Force constants read > > > > ...epsilon and Z* read > > > > Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 2.089033E-02 > > > > Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 1.397683E-04 > > > > > > > > Polarizability (A^3 units) > > > > multiply by 0.417318 for Clausius-Mossotti correction > > > > 25.389880 0.000000 0.000000 > > > > 0.000000 25.389880 0.000000 > > > > 0.000000 0.000000 1.110081 > > > > > > > > IR activities are in (D/A)^2/amu units > > > > > > > > # mode [cm-1] [THz] IR > > > > 1 -0.00 -0.0000 0.0000 > > > > 2 -0.00 -0.0000 0.0000 > > > > 3 -0.00 -0.0000 0.0000 > > > > 4 886.97 26.5907 0.0000 > > > > 5 1701.94 51.0228 0.0000 > > > > 6 1701.94 51.0228 0.0000 > > > > ?????????????????????????????????????. > > > > So please tell me > > > > 1) from which file LO-TO splitting can be found? > > > > > > > > 2) How can I get the phonon dispersion with LO-TO splitting of graphene? > > > > > > > > I am waiting for any kind suggestions. For details, I am attaching here > > the input files and the dispersion curve which I want to reproduce? > > > > > > > > Thanks in advance. > > > > > > > > Sincerely > > > > Barnali Bhattacharya > > > > CSIR SRF, Assam University, > > > > Silchar-788011 > > > > Assam, INDIA > > > > > > > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://pwscf.org/pipermail/pw_forum/attachments/20171204/ > d54870d5/attachment-0001.html > > ------------------------------ > > Message: 7 > Date: Mon, 4 Dec 2017 08:51:44 +0100 > From: Lorenzo Paulatto <[email protected]> > Subject: Re: [Pw_forum] SOC pseudopotential > To: [email protected] > Message-ID: <[email protected]> > Content-Type: text/plain; charset=utf-8; format=flowed > > > I would like to perform calculations for w and Te with SOC effect. I > > could not find full relativistic _normconserving_ pseudopotential for > > them. > > Hello, > why do you need this specific combination? I cannot think of any code > that can do SOC but not US. Mostly thanks to Andrea Dal Corso being the > main author of both. > > That said, I was able to re-generate some of the SG15-ONCV > pseudopotentials (which are norm-conserving) with the full-relativistic > version of the ONCV code, without too much hassle, just spending a day > reading the documentation and testing. > > Disclaimer! > Please note that: > 1. I am in no way related to the SG15 library or the ONCV code > 2. I do not have time to support every code in the world. > > Please do NOT ask ME for help on this subject, I won't provide any. > > kind regards > > > > As I know in PSlibrary, we can make? just for? Ultrasoft and PAW > > pseudopotentials. > > > > Can someone quid me to find it? > > > > Eliya Asmani, > > Postdoctoral Researcher > > School of Physics, Institute for Research in Fundamental Sciences (IPM) > > Tehran, Iran > > > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Lorenzo Paulatto - Paris > > > ------------------------------ > > Message: 8 > Date: Mon, 4 Dec 2017 10:28:16 +0100 > From: Paolo Giannozzi <[email protected]> > Subject: Re: [Pw_forum] Error in routine sym_rho_init_shell (4): lone > vector > To: PWSCF Forum <[email protected]> > Message-ID: > <CAPMgbCvxiWkq7TOnnvgB69cYU5EOq9stkgdisGBybprJdd0fiw@mail. > gmail.com> > Content-Type: text/plain; charset="utf-8" > > On Sun, Dec 3, 2017 at 2:09 PM, Manoar Hossain <[email protected]> > wrote: > > Thanks for your kind reply but [...] Your first suggestion (A) is not > > working, can you please enlighten me why ? > > > > I am not a Zen master. I can just explain the origin of a problem, but if > you do not read, or do not understand, my explanations, there is nothing I > can do. Anyway: > 1. I am 10% sure my fix works for the input data you sent a few days ago > 2. The input data you just sent has the same problem: input lattice vectors > that are close to hexagonal, but not exactly hexagonal > > > > Also what is the permanent solution ? > > > > The permanent solution is to disable symmetry with user-supplied lattice > vectors. > > Here I attached the relevant files. > > > > Thanks in advance. > > > > > > > > > > Regards, > > > > On Fri, Dec 1, 2017 at 10:03 PM, Paolo Giannozzi <[email protected]> > > wrote: > > > >> On Thu, Nov 30, 2017 at 3:02 PM, Manoar Hossain <[email protected]> > >> wrote: > >> > >> can anybody please tell me why this is happening ? > >>> > >> > >> the code recognizes hexagonal symmetry in your data. In order to > >> symmetrize the charge density, the code needs to reorganize G-vectors in > >> such a way that only entire shells of G-vectors are present on each > >> processor. Since however your lattice vectors are not exactly hexagonal, > >> the algorithm may fail in some unfortunate cases, ending up with half a > >> shell on one processor, half a shell on another one. Unfortunately > there is > >> no easy workaround, but ... > >> > >> And without reducing (or changing) the lattice parameter then how one > can > >>> get rid of this error ? > >>> > >> > >> ... if you specify your lattice vectors as > >> > >> CELL_PARAMETERS > >> 7.1189946603 12.330460450 0.000000000 > >> -7.1189946603 12.330460450 0.000000000 > >> 0.0000000 0.0000000 19.000000000 > >> > >> (12.330460450=7.1189946603*sqrt(3)) instead of > >> > >> CELL_PARAMETERS > >> 7.1189946603 12.330463153 0.000000000 > >> -7.1189946603 12.330463153 0.000000000 > >> 0.0000000 0.0000000 19.000000000 > >> > >> it works. As a rule, it is a good idea to use "exact" lattice vectors > (by > >> specifying ibrav, or the space group) instead of user-supplied lattice > >> vectors whenever symmetry is important. > >> > >> Paolo > >> -- > >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > >> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222 > >> <+39%200432%20558222> > >> > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> [email protected] > >> http://pwscf.org/mailman/listinfo/pw_forum > >> > > > > > > > > -- > > Manoar Hossain > > Research Scholar > > School of Physical Sciences > > NISER, Bhubaneswar > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://pwscf.org/pipermail/pw_forum/attachments/20171204/ > 4a3288e3/attachment-0001.html > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 125, Issue 4 > **************************************** >
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