Re: [Pw_forum] URGENT
Yes. On Sat, Feb 4, 2017 at 2:02 PM, ashkan shekaari wrote: > equipartition theorem Biswajit Santra Mobile: +1-609-227-9202 http://www.princeton.edu/~bsantra/ ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] URGENT
Dear experts, Is temperature applied to a given system through the equipartition theorem in a CPMD simulation? Regards, Ashkan *Ashkan Shekaari* Plasma Physics Research Center Science and Research Branch I A U, 14778-93855 Tehran, Iran. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] URGENT
there are a few options. from the simplest makov-payne energy correction to more elaborated martyna-tuckerman or ems corrections. you can check the assume_isolated keyword in the &system namelist descritpion http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html stefano On 08/01/2017 22:20, ashkan shekaari wrote: Dear experts, In dealing with charged unit cells, what kind of scheme is applied in quantum espresso to reduce periodic-image errors? Regards, Ashkan/ / *Ashkan Shekaari* Plasma Physics Research Center Science and Research Branch I A U, 14778-93855 Tehran, Iran. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] URGENT
Dear experts, In dealing with charged unit cells, what kind of scheme is applied in quantum espresso to reduce periodic-image errors? Regards, Ashkan *Ashkan Shekaari* Plasma Physics Research Center Science and Research Branch I A U, 14778-93855 Tehran, Iran. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] URGENT
Dear Ashkan, I am not sure what you mean by "sensible" but it is possible to run CP-MD simulations for that long and even longer (if you can afford). As always, you have to careful, though, to avoid energy drifts and maintain energy separation between electronic and ionic subsystems. Also, you might have to run as long as it takes to get meaningful statistics of your system, particularly, for the lowest frequency modes you are interested in. Hope that helps. Best, Vardha. IISER Bhopal On Sat, Dec 24, 2016 at 5:06 PM, ashkan shekaari wrote: > Dear experts, > Is it sensible performing CPMD simulations in a time duration of about 300 > fs? > How should such a parameter be determined? > > > Regards, > Ashkan > > *Ashkan Shekaari* > Plasma Physics Research Center > Science and Research Branch > I A U, 14778-93855 Tehran, Iran. > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] URGENT
Dear experts, Is it sensible performing CPMD simulations in a time duration of about 300 fs? How should such a parameter be determined? Regards, Ashkan *Ashkan Shekaari* Plasma Physics Research Center Science and Research Branch I A U, 14778-93855 Tehran, Iran. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] URGENT
It depends: converged electronic energies should be the same, but there can be small differences due to a different numerical treatment of pseudopotentials. Also remember that CP energies are in Ha, not in Ry. Paolo On Tue, Dec 20, 2016 at 4:54 PM, ashkan shekaari wrote: > Dear experts, > > Should the total energy computed in a cp run be equal to that computed in a > scf run? > -- > Regards, > Ashkan Shekaari > Plasma Physics Research Center > Science and Research Branch > I A U, 14778-93855 Tehran, Iran. > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > 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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] URGENT
Dear experts, Should the total energy computed in a cp run be equal to that computed in a scf run? *--* *Regards,* *Ashkan Shekaari* *Plasma Physics Research Center* *Science and Research Branch* *I A U, 14778-93855 Tehran, Iran.* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Urgent
Dear Paolo Giannozzi, If I want to add a term to the Hamiltonian of a given system, which line/lines of h_psi.f90 must be modified and how? *--* *Regards,* *Ashkan Shekaari* *Plasma Physics Research Center* *Science and Research Branch* *I A U, 14778-93855 Tehran, Iran.* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] urgent
if URGENT.. try pp at http://qe-forge.org/gf/project/pslibrary/frs/ Also, i would suggest to read the literature/theory of pseudo potentials and also a pp generation guide by Prof. Paolo Giannozzi contained in the QE distribution. Good Luck !!! Sonu == Sonu Kumar Phd Student,Physics Department Indian Institute of Technology ,Delhi-110016, India web:-http://www.iitd.ac.in/ == On Mon, Oct 15, 2012 at 6:15 PM, Surabala Mishra wrote: > > Dear Sir > I tried to create the pseudo potential file for Zn by running ld1.x > Input file detail is given below. > &input > atom='Zn' > iswitch=3, > rlderiv=2.50, > eminld=-2.0, > emaxld=2.0, > deld=0.01d0, > nld=3, > > rel=1, > zed=30.0, > config="[Ar] 3d10 4s2 4p0" > dft='LDA', > / > &inputp >lloc=1, >pseudotype=1, >file_pseudopw='Zn.pz-bhs.UPF', >zval=4.0, > / > 3 > 4S 1 0 2.00 0.00 2.50 2.50 > 3D 3 2 2.00 0.00 1.30 1.30 > 4P 2 1 0.00 0.00 2.50 2.50 > > > > But I found the following error. > > > from ld1_setup : error # 2 > mismatched all-electron/pseudo occupations > %% > > stopping ... > > > Kind the suggest me where is the mistake ? > > > With regards > > Surabala > -- > Surabala Mishra > Ph.D Scholar > Department of Physics > N.I.T. Rourkela > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121015/18ac18ef/attachment-0001.html
[Pw_forum] urgent
Dear Sir I tried to create the pseudo potential file for Zn by running ld1.x Input file detail is given below. &input atom='Zn' iswitch=3, rlderiv=2.50, eminld=-2.0, emaxld=2.0, deld=0.01d0, nld=3, rel=1, zed=30.0, config="[Ar] 3d10 4s2 4p0" dft='LDA', / &inputp lloc=1, pseudotype=1, file_pseudopw='Zn.pz-bhs.UPF', zval=4.0, / 3 4S 1 0 2.00 0.00 2.50 2.50 3D 3 2 2.00 0.00 1.30 1.30 4P 2 1 0.00 0.00 2.50 2.50 But I found the following error. from ld1_setup : error # 2 mismatched all-electron/pseudo occupations %% stopping ... Kind the suggest me where is the mistake ? With regards Surabala -- Surabala Mishra Ph.D Scholar Department of Physics N.I.T. Rourkela -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121015/50654e2c/attachment.html
[Pw_forum] URGENT
On Mon, Oct 15, 2012 at 6:09 PM, wrote: > * You have to be subscribed to post * You have to post from EXACTLY > the same email you used to subscribe > > > > -- Forwarded message -- > From: Surabala Mishra > To: pw_forum at pwscf.org > Cc: > Date: Mon, 15 Oct 2012 18:09:18 +0530 > Subject: URGENT > Dear Sir > I tried to create the pseudo potential file for Zn by running ld1.x > Input file detail is given below. > &input > atom='Zn' > iswitch=3, > rlderiv=2.50, > eminld=-2.0, > emaxld=2.0, > deld=0.01d0, > nld=3, > > rel=1, > zed=30.0, > config="[Ar] 3d10 4s2 4p0" > dft='LDA', > / > &inputp >lloc=1, >pseudotype=1, >file_pseudopw='Zn.pz-bhs.UPF', >zval=4.0, > / > 3 > 4S 1 0 2.00 0.00 2.50 2.50 > 3D 3 2 2.00 0.00 1.30 1.30 > 4P 2 1 0.00 0.00 2.50 2.50 > > > > But I found the following error. > > > from ld1_setup : error # 2 > mismatched all-electron/pseudo occupations > %% > > stopping ... > > > Kind the suggest me where is the mistake ? > > > With regards > > Surabala > > > -- > Surabala Mishra > Ph.D Scholar > Department of Physics > N.I.T. Rourkela > > -- Surabala Mishra Ph.D Scholar Department of Physics N.I.T. Rourkela -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121015/fd28dcb5/attachment.html
[Pw_forum] urgent
On 10/15/2012 02:45 PM, Surabala Mishra wrote: > > Dear Sir > I tried to create the pseudo potential file for Zn by running ld1.x > Input file detail is given below. > &input > atom='Zn' > zed=30.0, > config="[Ar] 3d10 4s2 4p0" > 3 > 4S 1 0 2.00 0.00 2.50 2.50 > 3D 3 2 2.00 0.00 1.30 1.30 > 4P 2 1 0.00 0.00 2.50 2.50 > Dear Surabala, It looks like you are just putting 2 electrons in the 3d shell. Guido -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca via Cozzi 53, 20125 Milano, Italy
[Pw_forum] urgent
Dear Surabala The subject "urgent" is not considered as appropriated for this mailing list. It will rarely provide a faster answer to your question... Yours Giuseppe On Monday 15 October 2012 14:45:09 Surabala Mishra wrote: > Dear Sir > I tried to create the pseudo potential file for Zn by running ld1.x > Input file detail is given below. > &input > atom='Zn' > iswitch=3, > rlderiv=2.50, > eminld=-2.0, > emaxld=2.0, > deld=0.01d0, > nld=3, > > rel=1, > zed=30.0, > config="[Ar] 3d10 4s2 4p0" > dft='LDA', > / > &inputp >lloc=1, >pseudotype=1, >file_pseudopw='Zn.pz-bhs.UPF', >zval=4.0, > / > 3 > 4S 1 0 2.00 0.00 2.50 2.50 > 3D 3 2 2.00 0.00 1.30 1.30 > 4P 2 1 0.00 0.00 2.50 2.50 > > > > But I found the following error. > > > from ld1_setup : error # 2 > mismatched all-electron/pseudo occupations > %% > > stopping ... > > > Kind the suggest me where is the mistake ? > > > With regards > > Surabala -- - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail:
