[Pw_forum] Hybrid calculation stop!!
Dear qe users and developpers, i want do calculations with hybrid functionnal using qe 5.0.1 parallel version after 23 iterations and plot k, the job suddenly stops without any error the last line in the output file is :? " the Fermi energy is??? 12.1994 ev" i can't say "out of memory" because i have 0.5 To in the scratch (where calculations will be done) and 5Go in the data? i use : Parallel version (MPI), running on??? 32 processors R & G space division:? proc/pool =?? 32 ?? ? 48 atoms (metal type) i do not understand what happens any suggestions? cheers = Sakhraoui Taoufik,Phd student Laboratoire de la Mati?re Condens?e & Nanosciences Facult? des sciences de Monastir Avenue de l'environnement 5019-Monastir,Tunisie tel. :(+216) 96 173 454 || 22 618 579 email :tsakhrawi at yahoo.com || tousak at hotmail.fr = -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140530/e8a359e2/attachment.html
[Pw_forum] is AM05 implemented??
Dear qe users and developers, i wonder if the Armiento and Mattsson 2005 (AM05) functionnal implemented into quantum espresso (actually i use espresso5.0.1) if yes can I use the same input file like PBE0,? just I put input_dft='am05' in my input file?? cheers ?= Sakhraoui Taoufik,Phd student Laboratoire de la Mati?re Condens?e & Nanosciences Facult? des sciences de Monastir Avenue de l'environnement 5019-Monastir,Tunisie tel. :(+216) 96 173 454 || 22 618 579 email :tsakhrawi at yahoo.com || tousak at hotmail.fr = -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140514/d7d67791/attachment.html
[Pw_forum] k-resolveddos
Dear all, i want to do k-resolveddos, in the exapmle08 (espresso-4.3.2) K-resolved PDOS calculation along Delta and Sigma lines are computed before in the band calculation. i wonder if i can do scf and nscf calculation and then k-resolved DOS without doing band calculation, if? yes how can i put the direction to compute?? cheers taoufik = Sakhraoui Taoufik,Phd student Laboratoire de la Mati?re Condens?e & Nanosciences Facult? des sciences de Monastir Avenue de l'environnement 5019-Monastir,Tunisie tel. :(+216) 96 173 454 || 22 618 579 email :tsakhrawi at yahoo.com || tousak at hotmail.fr = -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131221/a2ff53fc/attachment.html
[Pw_forum] pp.x input
Dear Fernando *** &inputpp ??? prefix? = '...' ??? outdir? = '$TMP_DIR', ??? filplot = '...' ??? plot_num= 0? ---> charge ?/ &plot ? nfile=1 ? filepp(1)='...' ? iflag=3? ---> 3D plot ? output_format=5? ---> format suitble for xcrysden ? e1(1)=1.0, e1(2)=0.0, e1(3)=0.0, ? e2(1)=0.0, e2(2)=1.0, e2(3)=0.0, ? e3(1)=0.0, e3(2)=0.0, e3(3)=1.0, ? x0(1)=0.0, x0(2)=0.0, x0(3)=0.0, ? nx=45, ny=45, nz=100 ? fileout='xsf' --> can be plotted with xcrysden / *** ?more details on : http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html#id3121178 = Sakhraoui Taoufik,Phd student Laboratoire de la Mati?re Condens?e & Nanosciences Facult? des sciences de Monastir Avenue de l'environnement 5019-Monastir,Tunisie tel. :(+216) 96 173 454 || 22 618 579 email :tsakhrawi at yahoo.com || tousak at hotmail.fr = De?: Fernando Reboredo ??: PWSCF Forum Envoy? le : Mercredi 2 octobre 2013 14h59 Objet?: [Pw_forum] pp.x input Dear All, Can someone send me an example for a complete input file for post processing program pp.x? It might be helpful to add a example to the documentation on http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html. I can appreciate that the documentation on quantum espresso has improved considerably since the last time I used it six years ago. Fernando Reboredo ___ 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/20131002/52d7420d/attachment.html
[Pw_forum] scf exit without error messag
Dear all, I do self consistent calculation for fr relaxed structur, after few minutes the it stops without printing? any error message. i do not understand what's happened *.scf.out ===? ?? Program PWSCF v.5.0.1 starts on 26Jun2013 at 15:19:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); ? URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php .. ..??? ?? Largest allocated arrays est. size (Mb) dimensions ??? Kohn-Sham Wavefunctions 1.14 Mb (?? 1068,?? 70) ??? NL pseudopotentials 3.00 Mb (?? 1068,? 184) ??? Each V/rho on FFT grid? 1.87 Mb (? 61200,?? 2) ??? Each G-vector array 0.23 Mb (? 30679) ??? G-vector shells 0.11 Mb (? 14089) Largest temporary arrays est. size (Mb) dimensions ??? Auxiliary wavefunctions 4.56 Mb (?? 1068,? 280) ??? Each subspace H/S matrix??? 1.20 Mb ( 280, 280) ??? Each matrix? 0.20 Mb (??? 184,?? 70) ??? Arrays for rho mixing?? 7.47 Mb (? 61200,?? 8) ?thanks? == Sakhraoui Taoufik PhD Student Laboratoire de la mati?re condes?e et des nanosciences Facult? des sciences de Monastir, Avenue de l'environnement, 5019 Monastir Tunisie Phone: +33 7 53038251 || +216 96 173 454 E-mail: tsakhrawi at yahoo.com == -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130626/ebb679b0/attachment.html
[Pw_forum] Lowdin Charges
thank you very much De?: Giuseppe Mattioli ??: PWSCF Forum Envoy? le : Mercredi 5 juin 2013 16h42 Objet?: Re: [Pw_forum] Lowdin Charges Dear Sakhrawi Taoufek I'm not sure I have understood... Yes, Bader? (or "Natural") charges are (best) calculated on the all electron density, and Lowdin charges are calculated in a different way and on the valence charge density only. They are also projected on atomic orbitals (more precisely, on angular momentum channels which are present in the corresponding pseudopotentials). Both can be used to study charge transfer effects. For example, you may calculate Lowdin charges for an isolated molecule and for a molecule interacting with a metal surface, and you may compare the values. By using the Lowdin charges you will obtain small differences between the values, which generally correspond to the correct trends of charge transfer, but are only qualitative estimates of what is happening to your interacting molecule. HTH Giuseppe On Tuesday 04 June 2013 20:08:54 Sakhrawi Taoufek wrote: > i ama asking about charge transfer analysis, Lowdin charge take in acount > the population in orbital (if i am wrong correct me) and they are only > valence electrons, compared with Bader analysis in wich we can analyse all > electron (core and valence) and we can say that there ischarge transfer > from metal to the substrate or vice versa, is it the same with Lowdin > charge when we calculate the total electronic population in the fre metal > and the total electronic population in the surface. > > > >? De : Giuseppe Mattioli > ? : PWSCF Forum > Envoy? le : Mardi 4 juin 2013 18h31 > Objet : Re: [Pw_forum] Lowdin Charges > > > i mean the unit of total charge, > > They are valence electrons, of course; what else...? They are > partitioned in agreement with the Lowdin method, and are generally > neither integer values, nor too meaningful (in terms of physical > insight) values. Nevertheless, you may trust in trends: you change > something and see how the Lowdin partition reacts to such changes... > > HTH > > Giuseppe > > Quoting Sakhrawi Taoufek : > > i am sorry, i mean the unit of total charge, i am traying to do > > charge transfer with lowdin charge diference? in the interface > > metal/oxyde. > > i run projwfc.x for free metal and projwfc.x for the interface then > > the difference in the total charge. > > > > > > > > > > > >? De : Giuseppe Mattioli > > > > ? : PWSCF Forum > > Envoy? le : Mardi 4 juin 2013 13h55 > > Objet : Re: [Pw_forum] Lowdin Charges > > > > > > > > Dear Sakhraoui Taoufik > > > > And... what are you asking...? :-) > > > > Giuseppe > > > > > > Giuseppe mattioli > > ISM-CNR > > Italy > > > > Quoting Sakhrawi Taoufek : > >> Dear all, > >> > >> it seems naaive but i am really asking about Lowdin charge > >> calculated with pdos. > >> === > >> > >> Lowdin Charges: > >> > >>? ? ? Atom #? 1: total charge =? 7.2206, s =? 0.4905, p =? 0., > >> d =? 6.7302, > >>? ? ? ? ? ? ? ? ? spin up? ? ? =? 5.1646, s =? 0.2575, p =? 0., > >> d =? 4.9072, > >>? ? ? ? ? ? ? ? ? spin down? ? =? 2.0560, s =? 0.2330, p =? 0., > >> d =? 1.8230, > >>? ? ? ? ? ? ? ? ? polarization =? 3.1086, s =? 0.0245, p =? 0., > >> d =? 3.0841, > >> > >> === > >> thanks > >> > >> Sakhraoui Taoufik > >> Phd student, LMCN > >> Monastir, > >>? Tunisia > >> > > > > -- > > > > - 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 06 906
[Pw_forum] Lowdin Charges
i ama asking about charge transfer analysis, Lowdin charge take in acount the population in orbital (if i am wrong correct me) and they are only valence electrons, compared with Bader analysis in wich we can analyse all electron (core and valence) and we can say that there ischarge transfer from metal to the substrate or vice versa, is it the same with Lowdin charge when we calculate the total electronic population in the fre metal and the total electronic population in the surface. De?: Giuseppe Mattioli ??: PWSCF Forum Envoy? le : Mardi 4 juin 2013 18h31 Objet?: Re: [Pw_forum] Lowdin Charges > i mean the unit of total charge, They are valence electrons, of course; what else...? They are? partitioned in agreement with the Lowdin method, and are generally? neither integer values, nor too meaningful (in terms of physical? insight) values. Nevertheless, you may trust in trends: you change? something and see how the Lowdin partition reacts to such changes... HTH Giuseppe Quoting Sakhrawi Taoufek : > i am sorry, i mean the unit of total charge, i am traying to do? > charge transfer with lowdin charge diference? in the interface? > metal/oxyde. > i run projwfc.x for free metal and projwfc.x for the interface then? > the difference in the total charge. > > > > >? De?: Giuseppe Mattioli > ??: PWSCF Forum > Envoy? le : Mardi 4 juin 2013 13h55 > Objet?: Re: [Pw_forum] Lowdin Charges > > > > Dear Sakhraoui Taoufik > > And... what are you asking...? :-) > > Giuseppe > > > Giuseppe mattioli > ISM-CNR > Italy > > Quoting Sakhrawi Taoufek : > >> Dear all, >> >> it seems naaive but i am really asking about Lowdin charge? >> calculated with pdos. >> === >> >> Lowdin Charges: >> >> Atom #?? 1: total charge =?? 7.2206, s =? 0.4905, p =? 0.,? >> d =? 6.7302, >> spin up? =?? 5.1646, s =? 0.2575, p =? 0.,? >> d =? 4.9072, >> spin down??? =?? 2.0560, s =? 0.2330, p =? 0.,? >> d =? 1.8230, >> polarization =?? 3.1086, s =? 0.0245, p =? 0.,? >> d =? 3.0841, >> >> === >> thanks >> >> Sakhraoui Taoufik >> Phd student, LMCN >> Monastir, >> ? Tunisia >> > > > -- > > - 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: > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- - 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: ___ 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/20130604/7f561714/attachment.html
[Pw_forum] Lowdin Charges
i am sorry, i mean the unit of total charge, i am traying to do charge transfer with lowdin charge diference? in the interface metal/oxyde. i run projwfc.x for free metal and projwfc.x for the interface then the difference in the total charge. De?: Giuseppe Mattioli ??: PWSCF Forum Envoy? le : Mardi 4 juin 2013 13h55 Objet?: Re: [Pw_forum] Lowdin Charges Dear Sakhraoui Taoufik And... what are you asking...? :-) Giuseppe Giuseppe mattioli ISM-CNR Italy Quoting Sakhrawi Taoufek : > Dear all, > > it seems naaive but i am really asking about Lowdin charge? > calculated with pdos. > === > > Lowdin Charges: > > Atom #?? 1: total charge =?? 7.2206, s =? 0.4905, p =? 0.,? > d =? 6.7302, > spin up? =?? 5.1646, s =? 0.2575, p =? 0.,? > d =? 4.9072, > spin down??? =?? 2.0560, s =? 0.2330, p =? 0.,? > d =? 1.8230, > polarization =?? 3.1086, s =? 0.0245, p =? 0.,? > d =? 3.0841, > > === > thanks > > Sakhraoui Taoufik > Phd student, LMCN > Monastir, >? Tunisia > -- - 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: ___ 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/20130604/1a6821c4/attachment.html
[Pw_forum] Lowdin Charges
Dear all, it seems naaive but i am really asking about Lowdin charge calculated with pdos. === Lowdin Charges: Atom #?? 1: total charge =?? 7.2206, s =? 0.4905, p =? 0., d =? 6.7302, spin up? =?? 5.1646, s =? 0.2575, p =? 0., d =? 4.9072, spin down??? =?? 2.0560, s =? 0.2330, p =? 0., d =? 1.8230, polarization =?? 3.1086, s =? 0.0245, p =? 0., d =? 3.0841, === thanks Sakhraoui Taoufik Phd student, LMCN Monastir, Tunisia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130604/df59af93/attachment.html
[Pw_forum] bader analysis
Dear Giuseppe, Ari, Giovani and xel, first of all thanks for replaying. >1) It works well with PAW PPs only. >2) After reaching "normal" convergence in the pw.x (vc-relax, relax, scf) >calculation, i did pw.x (vc-relax, relax, scf) calculation(vc-relax, relax, scf) calculation with Ultrasoft pps should i repeat all calculations with PAW PP's. De?: Giuseppe Mattioli ??: PWSCF Forum Envoy? le : Vendredi 31 mai 2013 10h11 Objet?: Re: [Pw_forum] bader analysis Dear Sakhrawi Taoufek (and Ari, Giovanni, Axel) I've done some test with the Bader post processing tool few months ago. I have found/can suggest: 1) It works well with PAW PPs only. 2) After reaching "normal" convergence in the pw.x (vc-relax, relax, scf) calculation, a new scf calculation should be done by using a denser fft grid than the one reported in the pw.x output; I do not now if nscf are implemented in this case. The convergence of Bader charges should be checked against the denser grid, but a factor 2 seems to be always sufficient to ensure convergence. 3) As pointed out by Ari, the pp.x calculations must be done by using plot_num= 17, that is, the all-electron reconstructed charge density. 4) Atoms on the cell boundaries seem to lead to severe instabilities of the Bader charge estimates, but I did not perform in-depth tests in this case. HTH Giuseppe On Friday 31 May 2013 09:55:09 Giovanni La Penna wrote: > Dear Dr Sakhrawi Taoufek, > >? I used the Bader's analysis you mentioned on > cube files generated with PP: > > http://dx.doi.org/10.1007/s00214-011-0955-3 > > There is a problem in the core contribution > to charge density that MUST be included. I made > this manually (see article above for some details). > Maybe, PP improvements nowadays allow this > operation more easily (and more accurately). > > HTH, >? ? ? ? ? ? ? ? Giovanni > > National research council of Italy (CNR) > Institute for chemistry of organometallic compounds (ICCOM) > Sesto Fiorentino (Firenze), Italy > tel.: +39 0555225264 / skype: giovannilapenna > http://www.iccom.cnr.it/lapenna > > On Fri, 31 May 2013, Sakhrawi Taoufek wrote: > > Dear all, > > i want to study charge transfer in interface metal/oxide with bader > > analysis, i looked in the archive of the forum,? found this link > > > > http://theory.cm.utexas.edu/vtsttools/bader/ > > but corresponds to vasp code. > > how can i proceed after generating a cube with pp.x?? > > thinks > > > > > > > > Sakhraoui Taoufik > > Phd student, LMCN > > Monastir, Tunisia > > - 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: ? ResearcherID: F-6308-2012 ___ 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/20130531/4ac50425/attachment.html
[Pw_forum] bader analysis
Dear all, i want to study charge transfer in interface metal/oxide with bader analysis, i looked in the archive of the forum,?found this link http://theory.cm.utexas.edu/vtsttools/bader/ but corresponds to vasp code. how can i proceed after generating a cube with pp.x?? thinks Sakhraoui Taoufik Phd student, LMCN Monastir, Tunisia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130531/01184350/attachment.html
[Pw_forum] *.save non existent or non writable
why no suggestion!! De?: Sakhrawi Taoufek ??: "Pw_forum at pwscf.org" Envoy? le : Mercredi 29 mai 2013 13h12 Objet?: [Pw_forum] *.save non existent or non writable Dear all, i am doing scf calculations (parallel run) with qe 5.0.1. after many iterations it crashes with error "*.save non existent or non writable" i virify with "ls -l? /*/*/*.save" the folder exists and writable and it contains files : charge-density.dat, data-file.xml??? K1? K3? K5??? K2? K4? K6 charge-density.old.dat? spin-polarization.dat. i can't figure out wrong? here any suggestion will be apprecieted Sakhraoui Taoufik Phd student, LMCN Monastir, Tunisia ___ 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/20130529/b36ecd40/attachment.html
[Pw_forum] *.save non existent or non writable
Dear all, i am doing scf calculations (parallel run) with qe 5.0.1. after many iterations it crashes with error "*.save non existent or non writable" i virify with "ls -l? /*/*/*.save" the folder exists and writable and it contains files : charge-density.dat, data-file.xml??? K1? K3? K5??? K2? K4? K6 charge-density.old.dat? spin-polarization.dat. i can't figure out wrong? here any suggestion will be apprecieted Sakhraoui Taoufik Phd student, LMCN Monastir, Tunisia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130529/315bb5e0/attachment.html
[Pw_forum] restart_mode
Dear all, i am doing relax calculation, i want to restart calculation from the last iteration and last geometry where job stops, so in the control section i activate "restart_mode='restart'", but when rerun the job it starts from the beginning!!! note that in the scratch folder there is all files *.wfc *.save *.igk there is any idea how to fix that. thinks Sakhraoui Taoufik Phd student, LMCN Monastir, Tunisia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130527/a11c1adf/attachment.html
[Pw_forum] Pression explose
Dear, I am doing MD calculation in QuantumEspresso-5.0.1, and have a question now... ion_dynamics='verlet', ion_temperature='rescale-v', tempw= 300.D0, nraise=20, the pressure "explose" entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 2.07818609 -0.00035530 -0.00032388 305711.68-52.27-47.64 -0.00035530 2.07808402 0.00031769-52.27 305696.66 46.73 -0.00032388 0.00031769 2.07750616-47.64 46.73 305611.66 there is someone have the same problem? thanks in advance Sakhraoui Taoufik PhD student LMCN, MONASTIR, TUNISIA -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130503/ed4d3a53/attachment.html
[Pw_forum] md output
dear,
doing born openheimer molecular dynamics, in the job i modify the temperature
but everytime i have the same output with
kinetic energy (Ekin) = 0. Ry
temperature?? =??? NaN K
Ekin + Etot (const)?? =? -517.89584213 Ry
Ions kinetic stress =?? 0.00 (kbar)
0.00? 0.00? 0.00
0.00? 0.00? 0.00
0.00? 0.00? 0.00
.
..
=--=
?? JOB DONE.
=--=
=
this is part of my input file :
=
&control
??? calculation= 'md',
??? prefix='*',
??? iprint = 10,
??? etot_conv_thr = 1d-5,? forc_conv_thr = 1d-4,
??? dt=5.0,
??? nstep=1000,
??? restart_mode = 'from_scratch',
??? tstress = .true.,??? tprnfor = .true.,
??? pseudo_dir = '$PSEUDO_DIR',??? outdir='$TMP_DIR'
/
&system
? ibrav =2,? celldm(1)=5.631,
? nat =4,??? ntyp =3,? ecutwfc =60,
/
&electrons
? mixing_mode = 'plain' ,? mixing_beta = 0.7,
? diagonalization = 'david' ,? conv_thr = 1.0d-5,
? electron_maxstep=1000,
/
&ions
??? ion_dynamics='verlet',
??? ion_temperature='rescale-v',??? nraise=1.0,
??? tempw=350.D0,?? (300.D0? , ? 320.D0 ) ?
ATOMIC_POSITIONS {alat}
?? atm1 ??? 0.?? 0.?? 0.?? 0 0 0
?? atm2 0.5000?? 0.5000?? 0.5000?? 0 0 0
?? atm3 ??? 0.2500?? 0.2500?? 0.2500??? 0 0 0
?? atm4 ??? 0.7500?? 0.7500?? 0.7500??? 0 0 0
K_POINTS {automatic}
?? 6 6 6 1 1 1
==
Anyone has the same problem?
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[Pw_forum] murnaghan : bct
Dear emine, as yo see the energy is written as function as volume, Each structure has its own volume. So? >> the equation is written as function as volume >? the equation is written as fucion as structurre. De?: Kucukbenli Emine ??: PWSCF Forum Envoy? le : Dimanche 28 avril 2013 15h31 Objet?: Re: [Pw_forum] murnaghan : bct Dear?Sakhraoui, Hui as you see below, the equation is state is written as a function of volume, so as long as you can find a way to provide the ev.x with the right volume, the equation of state fit you get is independent of the structure. http://en.wikipedia.org/wiki/Birch%E2%80%93Murnaghan_equation_of_state best, emine kucukbenli, postdoc at theos, epfl, switzerland ___ 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/20130428/fb39ee88/attachment.html
[Pw_forum] murnaghan : bct
dear all, when i want to fit with murnaghan eos with ev.x, i should choose the structure (fcc, bcc, sc or hex) >>> Enter type of bravais lattice (fcc, bcc, sc, hex) in my case i work with bct (body centered tetragonal) stucture. what type of structure should i use?? thanks in advance Sakhraoui Taoufik Phd student, LMCN Monastir, Tunisia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130428/08ee7fc2/attachment.html
[Pw_forum] projwfc.x
Dear all, i use the same for pdos calculation with projwfc.x, it works with espresso-4.3.2 but not with espresso-5.0.1 with the error message : Error in routine projwfc (1):? reading projwfc namelist my input is : ? &inputpp ??? prefix='fe', ??? outdir='$outdir', ??? degauss=0.01, ??? Emin=2.0,? Emax=22.0, DeltaE=0.1, smoothing=0.3, / -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130412/282ed35f/attachment.html
[Pw_forum] parallel execution
Dear all, I actually did some calculations with my pc and i passed another group that they are creating an account for me on a machine (Parallel calculation). I saw an example of a script they use, rely on input (using the code VASP). My question is how can i write a script that i can "call" the pseudopotentials, input ...? the script contains loops. thankx == sakhraoui taoufik laboratoire de la mati?re condens?e et des nanosciences Facult? des sciences de Monastir === -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130405/ae26a22d/attachment.html
[Pw_forum] surface
dear all, i do surface calculation with pw.x, i want to estimate the C value in the tetragonal structure,? after scf calculation i find that many values of C have the same energy which you can see it in the figure. thanks Sakhraoui Taoufik LMCN Faculty of science Monastir, Tunisia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130310/8e6a787c/attachment.html -- next part -- A non-text attachment was scrubbed... Name: alat_NB.png Type: image/png Size: 5423 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130310/8e6a787c/attachment.png
[Pw_forum] surface
dear all, i do surface calculation with pw.x, i want to estimate the C value in the tetragonal structure,? after scf calculation i find that many values of C have the same energy which you can see it in the figure. thanks SakhraouiTaoufik LMCN Faculty of science Monastir, Tunisia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130310/232a41a8/attachment.html
[Pw_forum] ev.x with parallel execution
dear all, I go to use parallel executions, i can execute pw.x, dos.x, but not ev.x !!! there is any idea how to proceed?? thanks in advance Sakhraoui Taoufik LMCN Faculty of science Monastir, Tunisia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130226/0689d2e9/attachment.html
[Pw_forum] d projections
Dear qe users, i do post processing calculation for Fe with "projwfc.x", the output file look like "fe.pdos_***", this is fe.pdos_atm#1(Fe)_wfc#2(d) file : ### # E (eV)? ldosup(E)? ldosdw(E) pdosup(E)? pdosdw(E)? pdosup(E)? pdosdw(E)? pdosup(E)? pdosdw(E)? pdosup(E)? pdosdw(E)? pdosup(E)? pdosdw(E) ? 5.894? 0.938E-10? 0.000E+00? 0.606E-16? 0.000E+00? 0.313E-10? 0.000E+00? 0.313E-10? 0.000E+00? 0.606E-16? 0.000E+00? 0.313E-10? 0.000E+00 ? 5.904? 0.161E-09? 0.000E+00? 0.148E-15? 0.000E+00? 0.538E-10? 0.000E+00? 0.538E-10? 0.000E+00? 0.148E-15? 0.000E+00? 0.538E-10? 0.000E+00 ? 5.914? 0.273E-09? 0.000E+00? 0.357E-15? 0.000E+00? 0.911E-10? 0.000E+00? 0.911E-10? 0.000E+00? 0.357E-15? 0.000E+00? 0.911E-10? 0.000E+00 ? 5.924? 0.455E-09? 0.000E+00? 0.846E-15? 0.000E+00? 0.152E-09? 0.000E+00? 0.152E-09? 0.000E+00? 0.846E-15? 0.000E+00? 0.152E-09? 0.000E+00 ? 5.934? 0.744E-09? 0.000E+00? 0.197E-14? 0.000E+00? 0.248E-09? 0.000E+00? 0.248E-09? 0.000E+00? 0.197E-14? 0.000E+00? 0.248E-09? 0.000E+00 ? 5.944? 0.120E-08? 0.000E+00? 0.451E-14? 0.000E+00? 0.399E-09? 0.000E+00? 0.399E-09? 0.000E+00? 0.451E-14? 0.000E+00? 0.399E-09? 0.000E+00 ? 5.954? 0.189E-08? 0.000E+00? 0.102E-13? 0.000E+00? 0.631E-09? 0.000E+00? 0.631E-09? 0.000E+00? 0.102E-13? 0.000E+00? 0.631E-09? 0.000E+00 ? 5.964? 0.294E-08? 0.000E+00? 0.225E-13? 0.000E+00? 0.981E-09? 0.000E+00? 0.981E-09? 0.000E+00? 0.225E-13? 0.000E+00? 0.981E-09? 0.000E+00 ? 5.974? 0.450E-08? 0.000E+00? 0.489E-13? 0.000E+00? 0.150E-08? 0.000E+00? 0.150E-08? 0.000E+00? 0.489E-13? 0.000E+00? 0.150E-08? 0.000E+00 ? 5.984? 0.676E-08? 0.000E+00? 0.105E-12? 0.000E+00? 0.225E-08? 0.000E+00? 0.225E-08? 0.000E+00? 0.105E-12? 0.000E+00? 0.225E-08? 0.000E+00 ? 5.994? 0.100E-07? 0.000E+00? 0.220E-12? 0.000E+00? 0.333E-08? 0.000E+00? 0.333E-08? 0.000E+00? 0.220E-12? 0.000E+00? 0.333E-08? 0.000E+00 ? 6.004? 0.145E-07? 0.000E+00? 0.456E-12? 0.000E+00? 0.484E-08? 0.000E+00? 0.484E-08? 0.000E+00? 0.456E-12? 0.000E+00? 0.484E-08? 0.000E+00 ? 6.014? 0.208E-07? 0.000E+00? 0.927E-12? 0.000E+00? 0.692E-08? 0.000E+00? 0.692E-08? 0.000E+00? 0.927E-12? 0.000E+00? 0.692E-08? 0.000E+00 ? 6.024? 0.292E-07? 0.000E+00? 0.185E-11? 0.000E+00? 0.973E-08? 0.000E+00? 0.973E-08? 0.000E+00? 0.185E-11? 0.000E+00? 0.973E-08? 0.000E+00 ? 6.034? 0.404E-07? 0.000E+00? 0.365E-11? 0.000E+00? 0.134E-07? 0.000E+00? 0.134E-07? 0.000E+00? 0.365E-11? 0.000E+00? 0.134E-07? 0.000E+00 ? 6.044? 0.548E-07? 0.295E-17? 0.705E-11? 0.325E-29? 0.183E-07? 0.984E-18? 0.183E-07? 0.984E-18? 0.705E-11? 0.325E-29? 0.183E-07? 0.984E-18 ? 6.054? 0.733E-07? 0.745E-17? 0.134E-10? 0.821E-29? 0.244E-07? 0.248E-17? 0.244E-07? 0.248E-17? 0.134E-10? 0.821E-29? 0.244E-07? 0.248E-17 ? 6.064? 0.964E-07? 0.185E-16? 0.251E-10? 0.203E-28? 0.321E-07? 0.615E-17? 0.321E-07? 0.615E-17? 0.251E-10? 0.203E-28? 0.321E-07? 0.615E-17 ? 6.074? 0.125E-06? 0.450E-16? 0.461E-10? 0.496E-28? 0.415E-07? 0.150E-16? 0.415E-07? 0.150E-16? 0.461E-10? 0.496E-28? 0.415E-07? 0.150E-16 ? 6.084? 0.158E-06? 0.108E-15? 0.833E-10? 0.119E-27? 0.528E-07? 0.360E-16? 0.528E-07? 0.360E-16? 0.833E-10? 0.119E-27? 0.528E-07? 0.360E-16 ## is there any one help me to know t2g(dxy,dyz,dzx) and eg(dz?,dx?-y?) projections from this file??? thaks == SAKHRAOUI Taoufik PhD student L.MC.N faculty of science of Monastir, Tunisia == -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130221/649c33da/attachment.html
[Pw_forum] t2g eg
dear qe users, I found in many references the authors pointed out the eg and t2g band in the DOS, and wrote in the text accordingly that it had eg symmetry (or t2g symmetry). How do i conclude that just from one Dos? Best regards == Sakhraoui TAOUFIK PhD student LMCN, Monastir, Tunisia == -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130219/4d65e6e9/attachment.html
[Pw_forum] ev.x problem with MgO
Dear all, I try to optimize the lattice parameter of different compounds, i fit with ev.x, the problem is that only in the case of compound MgO, it gives me no result??? [***@*** MgO_cc]$ ../../../bin/ev.x Lattice parameter or Volume are in (au, Ang) > Enter type of bravais lattice (fcc, bcc, sc, hex) > bcc Enter type of equation of state : 1=birch1, 2=birch2, 3=keane, 4=murnaghan > 4 Input file > mgo.etot_vs_alat # There is any idea?? any suggestion will be appreciated. Thanks Sakhraoui Taoufik Ph.D student Faculty of Sciences of Monastir Department of Physics L.M.C.N Monastir, Tunisia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121201/666831d6/attachment.html
[Pw_forum] plotrho.x
Dear all, i want to run plotrho.x for FeRh, my input file ### ferh_fm.charge001.dat 0. 0. 0., 0. 0. 1., 1. 1. 0., ferh_fm.charge001.ps 29 41 , n 0.001411 0.087060, 0 0.09 10, ### the error message : "At line 40 of file plotrho.f90 (unit = 1, file = '') Fortran runtime error: File '0 0.09 10,' does not exist" i read the file "plotrho.f90" but i can't understand where is the problem There is any idea?? any suggestion will be appracieted thanks Sakhraoui Taoufik Ph.D student Faculty of Sciences of Monastir Department of Physics L.M.C.N Monastir, Tunisia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121126/f4f93016/attachment.html
[Pw_forum] fix volume
I read the file, but I have not figured out how to fix the volume myself then i each time extract the total energy De?: Paolo Giannozzi ??: Sakhrawi Taoufek ; PWSCF Forum Envoy? le : Lundi 12 novembre 2012 9h22 Objet?: Re: [Pw_forum] fix volume On Mon, 2012-11-12 at 08:13 +, Sakhrawi Taoufek wrote: > i want to fix the volume and each time calculate the total energy to optimize > the lattice parameter, > there is any idea how to proceed. $ grep -i volume PW/Doc/INPUT_PW.def ? ? ? ? ? ? ? shape? = all axis and angles, keeping the volume fixed -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121112/491346f5/attachment.html
[Pw_forum] fix volume
Dear all, i want to fix the volume and each time calculate the total energy to optimize the lattice parameter, there is any idea how to proceed. each suggestion will be appreciated. Sakhraoui Taoufik Ph.D student Faculty of Sciences of Monastir Department of Physics L.M.C.N Monastir, Tunisia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121112/74cc2a7d/attachment.html
[Pw_forum] GGA not converge
Dear all
i am calculating the lattice parameter for antiferromagnetic FeRh, it dosen't
converge.
###&control
??? prefix='FeRh_afm',
??? pseudo_dir = '***/',
??? outdir='***/'
?/
?&system
??? ibrav= 0,??? celldm(1) =$alat,
??? nat=4,??? ntyp=3,
??? ecutwfc = 20,
??? occupations='smearing',
??? smearing='mv',
??? degauss=0.02,
??? nspin=2,
??? starting_magnetization(1)= 0.3,
??? starting_magnetization(2)= -0.3,
??? starting_magnetization(3)=? 0.0,
? /
? &electrons
mixing_mode = 'plain' ,
mixing_beta = 0.5,
diagonalization = 'david' ,
conv_thr = 1.0d-7,
electron_maxstep=1000,
?/
CELL_PARAMETERS {cubic}
?? 1.?? 0.?? 0.
?? 0.?? 1.?? 0.
?? 0.?? 0.?? 1.
ATOMIC_SPECIES
?Fe1 55.85??? Fe.pbe-spn-rrkjus.UPF
?Fe2 55.85??? Fe.pbe-spn-rrkjus.UPF
?Rh 102.91??? Rh.pbe-spn-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
?? Fe1? 0.? 0.? 0.
?? Fe2? 0.5000? 0.5000? 0.5000
?? Rh?? 0.2500? 0.2500? 0.2500
?? Rh?? 0.7500? 0.7500? 0.7500
K_POINTS {automatic}
?? 10 10 10 1 1 1
###
see the attached file please.
any suggestion will be appraciated.
Sakhraoui Taoufik
Ph.D student
Faculty of Sciences of Monastir
Department of Physics
L.M.C.N
Monastir, Tunisia
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[Pw_forum] Relaxtion
Dear Lorenzo I added the hooks and it works without any change in the code. ## ?[&ions? ?? /] ?[&CELL ? /] # thank you De?: Lorenzo Paulatto ??: PWSCF Forum Envoy? le : Mardi 6 novembre 2012 11h08 Objet?: Re: [Pw_forum] Relaxtion On 6 November 2012 10:11, Giovanni Pizzi wrote: try also to put the &electrons namelist before ions and cell. This should solve the problem. > > That is it! I'm not sure it is stated in the documentation, but &electrons must always preced &ions and &cell... -- Dr. Lorenzo Paulatto? IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: ? http://www-int.impmc.upmc.fr/~paulatto/ mail: ?23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 ___ 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/20121106/8353177a/attachment.html
[Pw_forum] Relaxation
Dear all
i try do relax atomic positions with constant volume for FeRh non magnetic
compound,
my input file:
##
?&control
??? calculation = 'vc-relax',
??? restart_mode='from_scratch',
??? prefix='FeRh',
??? pseudo_dir = '../',
??? outdir='../'
??? forc_conv_thr=1.0D-4,
? /
?&system
??? ibrav=0,
??? celldm(1) =5.45,
??? nat=? 2, ntyp= 2,
??? ecutwfc=20,
??? occupations='smearing',
??? smearing='mv',
??? degauss=0.02,
? /
?&ions
??? ion_dynamics='bfgs',
? /
?&CELL
??? cell_dynamics='bfgs',
??? cell_dofree='shape',
? /
?&electrons
??? mixing_mode = 'plain' ,
??? mixing_beta = 0.5,
??? diagonalization = 'david'
,
??? conv_thr = 1.0d-7,
??? electron_maxstep=1000,
? /
CELL_PARAMETERS {cubic}
??? 1.00??? 0.00??? 0.00
??? 0.00??? 1.00??? 0.00
??? 0.00??? 0.00??? 1.00
ATOMIC_SPECIES
??? Fe 55.85??? Fe.pz-nd-rrkjus.UPF
??? Rh 102.91?? Rh.pz-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
??? Fe? 0.? 0.? 0.
??? Rh? 0.5000? 0.5000? 0.5000
K_POINTS {automatic}
??? 10 10 10 1
##
i get this error
?%%
from? read_namelists? : error # 1
? reading namelist ions
?%%
thinks
Sakhraoui Taoufik
Ph.D student
Faculty of Sciences of Monastir
Department of Physics
L.M.C.N
Monastir, Tunisia
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[Pw_forum] Relaxtion
Dear all
i try do relax atomic positions with constant volume for FeRh non magnetic
compound,
my input file:
##
?&control
??? calculation = 'vc-relax',
??? restart_mode='from_scratch',
??? prefix='FeRh',
??? pseudo_dir = '../',
??? outdir='../'
??? forc_conv_thr=1.0D-4,
? /
?&system
??? ibrav=0,
??? celldm(1) =5.45,
??? nat=? 2, ntyp= 2,
??? ecutwfc=20,
??? occupations='smearing',
??? smearing='mv',
??? degauss=0.02,
? /
?&ions
??? ion_dynamics='bfgs',
? /
?&CELL
??? cell_dynamics='bfgs',
??? cell_dofree='shape',
? /
?&electrons
??? mixing_mode = 'plain' ,
??? mixing_beta = 0.5,
??? diagonalization = 'david' ,
??? conv_thr = 1.0d-7,
??? electron_maxstep=1000,
? /
CELL_PARAMETERS {cubic}
??? 1.00??? 0.00??? 0.00
??? 0.00??? 1.00??? 0.00
??? 0.00??? 0.00??? 1.00
ATOMIC_SPECIES
??? Fe 55.85??? Fe.pz-nd-rrkjus.UPF
??? Rh 102.91?? Rh.pz-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
??? Fe? 0.? 0.? 0.
??? Rh? 0.5000? 0.5000? 0.5000
K_POINTS {automatic}
??? 10 10 10 1
##
i get this error
?%%
from? read_namelists? : error # 1
? reading namelist ions
?%%
thinks
Sakhraoui Taoufik
Ph.D student
Faculty of Sciences of Monastir
Department of Physics
L.M.C.N
Monastir, Tunisia
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[Pw_forum] Fermi energy
Dear all I do a calculation of the density of states of non-magnetic FeRh, looking in the file. ** scf.out I found: ## the Fermi energy is??? 14.7785 ev !??? total energy? = -99.87320782 Ry Harris-Foulkes estimate?? = -99.87320783 Ry estimated scf accuracy??? http://pwscf.org/pipermail/pw_forum/attachments/20121015/ae3b402e/attachment-0001.html -- next part -- A non-text attachment was scrubbed... Name: dos_ferh_nm.jpg Type: image/jpeg Size: 33514 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121015/ae3b402e/attachment-0001.jpg
[Pw_forum] magnetic moment
i read that the value of starting magnetization is used to brake the up/dw symmetry? in the charge density but when i fix all parameters and i change the values of starting magnetization the value of total magnetization and the magnetic moment of each atom changes. U can't understand the relation between starting magnetization, total magnetization and the local magnetic moment there is any adea?? thinx De?: Guido Fratesi ??: pw_forum at pwscf.org Envoy? le : Jeudi 11 octobre 2012 15h21 Objet?: Re: [Pw_forum] magnetic moment Dear Sakhroui, > Is there a way to get the magnetic moment > of each atom in the input cell?? Bearing in mind that partitioning charge among atoms is arbitrary, the code projwfc.x will do that job by projecting the charge on atomic wavefunctions. Then, mu=rho_up-rho_dw where rho is the charge on the atomic wavefunctions of each atom. Guido PS having a spell-checker installed could be a good idea ;-) -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca via Cozzi 53, 20125 Milano, Italy ___ 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/20121011/7f55b10f/attachment-0001.html
[Pw_forum] magnetic moment
Dear all, I try to do a calculation of antiferromagnetic FeRh, by changing different parameters (point_k, smearing, ECUT ...),? i can find the expected value of the total magnetic momentwich is not the case forthe magnetic moment of each atom.Is there a way to get the magnetic moment of each atom in the input cell?? thinks --- Sakhraoui Taoufik Ph.D student Faculty of Sciences of Monastir Department of Physics L.M.C.N Monastir, Tunisia --- -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121011/062389c2/attachment.html
[Pw_forum] Fermi level too large
Dear Mr. Stefano by modifying k-points sampling, i get total magnetization=4.11 (expected value 4.22) and E_F=14.88 eV (expected value must be between 1 and 5 eV) De?: Stefano de Gironcoli ??: pw_forum at pwscf.org Envoy? le : Samedi 6 octobre 2012 11h50 Objet?: Re: [Pw_forum] Fermi level too large the value of starting magnetization is used to brake the up/dw symmetry? in the charge density but the code then find a self-consistent solution so if there aren't many different minima the final value of the total magnetization should be independent from it. the Fermi energy is what it has to be in order to minimise the energy with the specified system parameters so it's not clear to me what do you mean by saying it's too large what may influence the value of E_F and tot_magnetization are more likely:? structure, lattice parameter, nearest-neighbour distances, xc-functional, k-point sampling, smearing,? ... stefano On 10/06/2012 11:01 AM, Sakhrawi Taoufek wrote: Dear all I try to do dos calculation for FeRh ferromagnetic. Itried with different values ??starting_magnetization to reach the expected value of total_magnetization, the problem is that when we get to do there is a value of the Fermi energy very large compared to the expected. Thinks --- Sakhraoui Taoufik PhD student Department of Physics Faculty of Sciences of Monastir Monastir, Tunisia --- > > >___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum ___ 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/20121006/32dacf82/attachment-0001.html
[Pw_forum] Fermi level too large
Dear all I try to do dos calculation for FeRh ferromagnetic. Itried with different values ??starting_magnetization to reach the expected value of total_magnetization, the problem is that when we get to do there is a value of the Fermi energy very large compared to the expected. Thinks --- Sakhraoui Taoufik PhD student Department of Physics Faculty of Sciences of Monastir Monastir, Tunisia --- -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121006/fe78249c/attachment.html
[Pw_forum] symmetry
Dear all how to know the high symmetry points of any structure (in my case the structure is cubic)?? thinks? --- Sakhraoui Taoufik Phd student Department of Physics Faculty of Sciences of Monastir Monastir, Tunisia --- -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121004/54a5dd65/attachment-0001.html
[Pw_forum] starting_magnetization
Dear all, i want to calculate the ferromagnetique structure for Fe compound, in the litterature i find that the magnetic moment is 2.84. in the pwscf_input : -1< starting_magnetization<1 i can't understand the relation between starting_magnetization and the magnetic moment there is any adea?? thinks in advance - Sakhraoui Taoufik PhD student Research Unit of Solid State Physics F.S.Monastir, Tunisia - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120928/a16e1d08/attachment.htm
[Pw_forum] Tr : (no subject)
i'am trying to estimate celldm(1) for the compound FeRh, the problem is thatI
always find a value that doubles the expected value
# self-consistent calculation
cat > ferh_fm.scf.in << EOF
?&control
??? prefix='FeRh_fm',
???
pseudo_dir = '$pseudo_dir/',
??? outdir='$outdir/'
?/
?&system
??? ibrav= 3,
??? celldm(1) =$alat,
??? nat=? 2,
??? ntyp= 2,
??? ecutwfc = 30,
??? nbnd = 16,
??? occupations='smearing',
??? smearing='mv',
??? degauss=0.022,
? /
? &electrons
mixing_mode = 'plain' ,
mixing_beta = 0.4,
diagonalization = 'david' ,
conv_thr = 1.0e-7,
electron_maxstep=1000,
?/
ATOMIC_SPECIES
?Fe 55.85??? Fe.pz-nd-rrkjus.UPF
?Rh 102.91?? Rh.pz-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
?? Fe? 0.? 0.? 0.
?? Rh? 0.5000? 0.5000? 0.5000
K_POINTS
{automatic}
?? 8 8 8 1 1 1
EOF
$espresso_dir/bin/pw.x < ferh_fm.scf.in > ferh_fm.scf.out
grep -e 'lattice parameter' -e ! ferh_fm.scf.out | \
? awk '/lattice/{alat=$(NF-1)}/!/{print alat, $(NF-1)}' >>
ferh_fm.etot_vs_alat
Sakhraoui TaoufikUnit? de Recherche Physique des Solides
D?partement de Physique, Facult? des Science de
Monastir,
Avenue de l'Environnement 5019, Monastir
Tunisie.
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[Pw_forum] celldm
Dear pwsf users,
I made ??a pw.xcalculation for the compound FeRh to estimate the value of
celldm(1), the problem is thatI always find a value that doubles the expected
value
Do you have any idea what to do
thank you
My input :
---
for alat in 8.0 8.2 8.4 8.6 8.8 9.0 9.2 9.4 9.6 ;do
# self-consistent calculation
cat > ferh_nm.scf.in << EOF
?&control
??? prefix='FeRh_nm',
??? pseudo_dir = '$pseudo_dir/',
??? outdir='$outdir/'
??? !verbosity = 'high',
?/
?&system???
??? ibrav= 3,
??? celldm(1) =$alat,
??? nat=? 2,
??? ntyp= 2,
??? ecutwfc =30,
??? nbnd = 16,
??? occupations='smearing',
??? smearing='gaussian',
??? degauss=0.02,
? /
? &electrons
mixing_mode = 'plain' ,
mixing_beta = 0.4,
diagonalization = 'david' ,
conv_thr = 1.0d-7,
electron_maxstep=1000,
?/
ATOMIC_SPECIES
?Fe 55.85??? Fe.pz-nd-rrkjus.UPF
?Rh 102.91?? Rh.pz-rrkjus.UPF
ATOMIC_POSITIONS {Crystal}
?? Fe? 0.? 0.? 0.
?? Rh? 0.5000? 0.5000? 0.5000
K_POINTS {automatic}
?? 3 3 3 1 1 1
EOF
$espresso_dir/bin/pw.x < ferh_nm.scf.in > ferh_nm.scf.out
-
Sakhraoui Taoufik
depatement de physique, facult? des sciences de Monastir
Monastir, Tunisie
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[Pw_forum] (no subject)
i'am trying to estimate celldm(1) for the compound FeRh, the problem is thatI
always find a value that doubles the expected value
# self-consistent calculation
cat > ferh_fm.scf.in << EOF
?&control
??? prefix='FeRh_fm',
???
pseudo_dir = '$pseudo_dir/',
??? outdir='$outdir/'
?/
?&system
??? ibrav= 3,
??? celldm(1) =$alat,
??? nat=? 2,
??? ntyp= 2,
??? ecutwfc = 30,
??? nbnd = 16,
??? occupations='smearing',
??? smearing='mv',
??? degauss=0.022,
? /
? &electrons
mixing_mode = 'plain' ,
mixing_beta = 0.4,
diagonalization = 'david' ,
conv_thr = 1.0e-7,
electron_maxstep=1000,
?/
ATOMIC_SPECIES
?Fe 55.85??? Fe.pz-nd-rrkjus.UPF
?Rh 102.91?? Rh.pz-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
?? Fe? 0.? 0.? 0.
?? Rh? 0.5000? 0.5000? 0.5000
K_POINTS
{automatic}
?? 12 12 12 1 1 1
EOF
$espresso_dir/bin/pw.x < ferh_fm.scf.in > ferh_fm.scf.out
grep -e 'lattice parameter' -e ! ferh_fm.scf.out | \
? awk '/lattice/{alat=$(NF-1)}/!/{print alat, $(NF-1)}' >>
ferh_fm.etot_vs_alat
Sakhraoui TaoufikUnit? de Recherche Physique des Solides
D?partement de Physique, Facult? des Science de
Monastir,
Avenue de l'Environnement 5019, Monastir
Tunisie.
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[Pw_forum] revPBE pseudo potentials
in this cite you choose your element and you see all pseudopotentials http://www.quantum-espresso.org/?page_id=190 Sakhraoui Taoufik d?partement de physique, facult? des sciences de monastir Monastir, Tunisia De?: Ary Junior ??: PWSCF Forum Envoy? le : Jeudi 20 septembre 2012 15h53 Objet?: Re: [Pw_forum] revPBE pseudo potentials Hi, You can start from the pslibrary project ( http://qe-forge.org/gf/project/pslibrary/ )... Ary Junior Universidade Federal de Juiz de Fora - Brazil On Thu, Sep 20, 2012 at 10:39 AM, Violeta Iancu wrote: >Dear All, > > >We are trying to calculate a weakly adsorbed molecule on a metallic substrate >using a vdW-DF functional. ?Does anyone know where to find the revPBE pseudo potentials?? > > >Thank you very much, > > >Violeta > > > >Violeta Iancu >Laboratory of Solid-State Physics and Magnetism >Katholieke Universiteit Leuven >Celestijnenlaan 200 D, B-3001 Leuven, Belgium > > >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > -- http://lattes.cnpq.br/8221674673413336 ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120920/46c7c102/attachment.htm
[Pw_forum] pw.x
I made ??a pw.xcalculation for the compound FeRh to estimate the value of a, the problem is thatI always find a value that doubles the expected value Do you have any idea what to do thank you -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120920/7c4b6916/attachment.htm
[Pw_forum] error 1
Dr. Gianozzi i am new in pwscf calculations: wen calculating lattice the code stops! Program PWSCF v.4.2??? starts on 10Sep2012 at 14:52:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); ? URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) =? 4 Max angular momentum in pseudopotentials (lmaxx) =? 3 Waiting for input... ?%% from? iosys? : error # 1 ? invalid lattice parameters ( celldm or a ) ?%% stopping ... -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120911/af4f85b2/attachment.htm
