[Pw_forum] init_london Error
Dear Vikas A final remark: > I am using GGA functionals > for my relaxation. So, as you mentioned vdw-DF is improved for LDA > type of functionals, I will stick with the london option. The vdW-DF functional is not a simple LDA xc functional. It contains a long-range LDA correlation contribution. Some lines extracted from the Modules/funct.f90 file may help to explain: ! "pz"= "sla+pz"= Perdew-Zunger LDA ! "pbe" = "sla+pw+pbx+pbc"= PBE ! "revpbe"= "sla+pw+rpb+pbc"= revPBE (Zhang-Yang) ! "vdw-df"= "sla+pw+rpb+vdw"= vdW-DF ! ! Exchange: ! "sla"Slater (alpha=2/3) ! ! Correlation: "noc"none ! "pz" Perdew-Zunger ! "pw" Perdew-Wang ! ! Gradient Correction on Exchange: ! "pbx"Perdew-Burke-Ernzenhof exch ! "rpb"revised PBE by Zhang-Yang ! ! Gradient Correction on Correlation: ! ! "pbc"Perdew-Burke-Ernzenhof corr ! ! Van der Waals functionals ! "nonlc" none ! "vdw1"vdW-DF1 ! "vdw2"vdW-DF2 ! ! References: ! pz J.P.Perdew and A.Zunger, PRB 23, 5048 (1981) ! pbe J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) ! pw91J.P.Perdew and Y. Wang, PRB 46, 6671 (1992) ! revPBE Zhang and Yang, PRL 80, 890 (1998) ! vdW-DF M. Dion et al., PRL 92, 246401 (2004) ! T. Thonhauser et al., PRB 76, 125112 (2007) Yours Giuseppe On Friday 01 July 2011 09:49:54 Stefano de Gironcoli wrote: > vdW-DF is not yet implemented in the DFPT part. > we are working on that, > stefano > - > Stefano de Gironcoli - SISSA and DEMOCRITOS > > On 07/01/2011 09:45 AM, Paolo Giannozzi wrote: > > On Thu, 2011-06-30 at 12:36 -0400, Vikas Varshney wrote: > >> Lets say for my system of interest, I want to use LDA functionals with > >> vdw-DF setting (which will modify the wavefunctions) and run an SCF > >> calculation on a previously relaxed geometry. Then, I do the phonon > >> dispersion calculation (...). In that case, will the calculated > >> dynamical matrix include the interactions from vdw forces as well? > > > > only in part, because you will start from vdw-aware wavefunctions, > > but you will miss the vdw term in the second derivative of the > > exchange-correlation functional. I just heard rumors that this > > will be soon implemented, though > > > > P. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/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] init_london Error
vdW-DF is not yet implemented in the DFPT part. we are working on that, stefano - Stefano de Gironcoli - SISSA and DEMOCRITOS On 07/01/2011 09:45 AM, Paolo Giannozzi wrote: > On Thu, 2011-06-30 at 12:36 -0400, Vikas Varshney wrote: > >> Lets say for my system of interest, I want to use LDA functionals with >> vdw-DF setting (which will modify the wavefunctions) and run an SCF >> calculation on a previously relaxed geometry. Then, I do the phonon >> dispersion calculation (...). In that case, will the calculated >> dynamical matrix include the interactions from vdw forces as well? > only in part, because you will start from vdw-aware wavefunctions, > but you will miss the vdw term in the second derivative of the > exchange-correlation functional. I just heard rumors that this > will be soon implemented, though > > P.
[Pw_forum] init_london Error
On Thu, 2011-06-30 at 12:36 -0400, Vikas Varshney wrote: > Lets say for my system of interest, I want to use LDA functionals with > vdw-DF setting (which will modify the wavefunctions) and run an SCF > calculation on a previously relaxed geometry. Then, I do the phonon > dispersion calculation (...). In that case, will the calculated > dynamical matrix include the interactions from vdw forces as well? only in part, because you will start from vdw-aware wavefunctions, but you will miss the vdw term in the second derivative of the exchange-correlation functional. I just heard rumors that this will be soon implemented, though P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] init_london Error
Thank you all of you (Pablo, Stefano and Giuseppe) It did clarify many of my confusions. Best Wishes, Vikas On Fri, Jul 1, 2011 at 8:30 AM, Giuseppe Mattioli wrote: > > Dear Vikas > A final remark: > >> I am using GGA functionals >> for my relaxation. So, as you mentioned vdw-DF is improved for LDA >> type of functionals, I will stick with the london option. > > The vdW-DF functional is not a simple LDA xc functional. It contains a > long-range LDA correlation contribution. Some lines extracted from the > Modules/funct.f90 file may help to explain: > > ?! ? ? ? ? ? ? ?"pz" ? ?= "sla+pz" ? ? ? ? ? ?= Perdew-Zunger LDA > ?! ? ? ? ? ? ? ?"pbe" ? = "sla+pw+pbx+pbc" ? ?= PBE > ?! ? ? ? ? ? ? ?"revpbe"= "sla+pw+rpb+pbc" ? ?= revPBE (Zhang-Yang) > ?! ? ? ? ? ? ? ?"vdw-df"= "sla+pw+rpb+vdw" ? ?= vdW-DF > ?! > ?! Exchange: > ?! ? ? ? ? ? ? ?"sla" ? ?Slater (alpha=2/3) > ?! > ?! Correlation: "noc" ? ?none > ?! ? ? ? ? ? ? ?"pz" ? ? Perdew-Zunger > ?! ? ? ? ? ? ? ?"pw" ? ? Perdew-Wang > ?! > ?! Gradient Correction on Exchange: > ?! ? ? ? ? ? ? ?"pbx" ? ?Perdew-Burke-Ernzenhof exch > ?! ? ? ? ? ? ? ?"rpb" ? ?revised PBE by Zhang-Yang > ?! > ?! Gradient Correction on Correlation: > ?! > ?! ? ? ? ? ? ? ?"pbc" ? ?Perdew-Burke-Ernzenhof corr > ?! > ?! Van der Waals functionals > ?! ? ? ? ? ? ? ?"nonlc" ? none > ?! ? ? ? ? ? ? ?"vdw1" ? ?vdW-DF1 > ?! ? ? ? ? ? ? ?"vdw2" ? ?vdW-DF2 > ?! > ?! References: > ?! ? ? ? ? ? ? ?pz ? ? ?J.P.Perdew and A.Zunger, PRB 23, 5048 (1981) > ?! ? ? ? ? ? ? ?pbe ? ? J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) > ?! ? ? ? ? ? ? ?pw91 ? ?J.P.Perdew and Y. Wang, PRB 46, 6671 (1992) > ?! ? ? ? ? ? ? ?revPBE ?Zhang and Yang, PRL 80, 890 (1998) > ?! ? ? ? ? ? ? ?vdW-DF ?M. Dion et al., PRL 92, 246401 (2004) > ?! ? ? ? ? ? ? ? ? ? ? ?T. Thonhauser et al., PRB 76, 125112 (2007) > > Yours > Giuseppe > > On Friday 01 July 2011 09:49:54 Stefano de Gironcoli wrote: >> vdW-DF is not yet implemented in the DFPT part. >> we are working on that, >> stefano >> - >> Stefano de Gironcoli - SISSA and DEMOCRITOS >> >> On 07/01/2011 09:45 AM, Paolo Giannozzi wrote: >> > On Thu, 2011-06-30 at 12:36 -0400, Vikas Varshney wrote: >> >> Lets say for my system of interest, I want to use LDA functionals with >> >> vdw-DF setting (which will modify the wavefunctions) and run an SCF >> >> calculation on a previously relaxed geometry. Then, I do the phonon >> >> dispersion calculation (...). In that case, will the calculated >> >> dynamical matrix include the interactions from vdw forces as well? >> > >> > only in part, because you will start from vdw-aware wavefunctions, >> > but you will miss the vdw term in the second derivative of the >> > exchange-correlation functional. I just heard rumors that this >> > will be soon implemented, though >> > >> > P. >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/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://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] init_london Error
Dear Giuseppe, Thank you very much for the clarification. I am using GGA functionals for my relaxation. So, as you mentioned vdw-DF is improved for LDA type of functionals, I will stick with the london option. They gave me correct experimental crystal parameters as well (within 2%). But it is definitely good to know about of them and their differences. I have one more related question if you could clarify. Lets say for my system of interest, I want to use LDA functionals with vdw-DF setting (which will modify the wavefunctions) and run an SCF calculation on a previously relaxed geometry. Then, I do the phonon dispersion calculation (which I assume will read the electronic interaction from previously saved wavefunction information, if I run it in the same directory as I ran SCF calculation and stored all files in that directory). In that case, will the calculated dynamical matrix include the interactions from vdw forces as well? I am asking this as ph.x does not consider DFT-D2 type of interaction (no flag for it, hopefully I will work on it) while evaluating dynamical matrix. Any insights will be beneficial for my knowledge as well as for future studies. Thanks in advance. Best Regards, Vikas Varshney Computational Material Scientist Wright Patterson Air Force Base, Dayton OH On Thu, Jun 30, 2011 at 5:12 AM, Giuseppe Mattioli wrote: > > Dear Vikas > No, it does not. The "london" flag activates a semiempirical point-to-point > contribution which "simulates" dispersion interactions but does not modify > the wavefunctions (often referred to as DFT-D2). The vdW-DF is an improved > LDA correlation functional which accounts for long range electronic > interactions; vdW interactions arise "naturally" as contributions to the > Hellmann-Feynman forces. Currently, there is not a "best choice" among DFT-D2 > and vdW-DF. DFT-D2 provides the best results in the case of graphite > stacking. vdW-DF behaves better in the case of molecule-surface interactions. > You could test both. > Yours > > Giuseppe > > > On Friday 24 June 2011 15:39:50 Vikas Varshney wrote: >> Dear Giuseppe, >> Thanks for your email. Although, I finished my calculations successfully by >> .london. flag, I wanted to ask if input=dft="vdw-df" does the same thing? >> >> Best Regards, >> Vikas >> On Thu, Jun 23, 2011 at 5:52 AM, Giuseppe Mattioli < >> >> giuseppe.mattioli at mlib.ism.cnr.it> wrote: >> > Dear Vikas >> > You can also use the ab-initio implementation of vdW forces by switching >> > on the input_dft="vdw-df" flag. >> > HTH >> > Giuseppe >> > >> > On Tuesday 21 June 2011 16:40:02 Vikas Varshney wrote: >> > > Dear All, >> > > >> > > I am trying to relax my WS2 unit cell structure using vc-relax (using >> > > PBE pps) and I want to include disperson corrections to it. So, I tried >> > > using the london flag = .true. However, on starting my job I got an >> > > error >> > >> > % >> >%% >> > >> > >%%% from ?init_london ?: error # ? ? ? ? 1 >> > > ? ? ?atom W ? not found >> > >> > % >> >%% >> > >> > >%%% >> > > >> > > After going through mm_dispersion.f90, I found that the vdw_radius and >> > >> > c_6 >> > >> > > parameters are given for first 54 atoms only (which corresponds to >> > > first >> > >> > 5 >> > >> > > periods of periodic table). Tungsten (W), with atomic number of 74 is >> > > in 6th period. >> > > >> > > I emailed Prof. Stefan Grimme (author of the references that are >> > >> > mentioned >> > >> > > in mm_dispersion.f90) if anything was further pursued. He replied >> > > mentioning that they have approached this problem further and referred >> > > me to his website, >> > > >> > > http://toc.uni-muenster.de/DFTD3/ >> > > >> > > and told me that this has already been implemented into major QM codes. >> > > >> > > Mentioning that, I have few questions. >> > > 1. I wanted to ask if QE has incorporated the additions DFT-D, >> > > recently. 2. Are there any other ways to incorporate dispersion >> > > interactions in calculations in DFT. >> > > >> > > Currently, I am running my simulations on 4.2 version of the code that >> > > I downloaded few months ago. I would high appreciate your insights in >> > > how should I go about solving this problem regarding dispersion >> > > interactions >> > >> > in >> > >> > > Tungsten. >> > > >> > > Looking forward for a positive reply. >> > > >> > > Best Regards, >> > > >> > > Vikas Varshney, >> > > Computational Materials Scientist, >> > > Wright-Patterson Air Force Base, Dayton-OH (USA). >> > >> > -- >> > >> > - 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 >> >
[Pw_forum] init_london Error
Dear Vikas No, it does not. The "london" flag activates a semiempirical point-to-point contribution which "simulates" dispersion interactions but does not modify the wavefunctions (often referred to as DFT-D2). The vdW-DF is an improved LDA correlation functional which accounts for long range electronic interactions; vdW interactions arise "naturally" as contributions to the Hellmann-Feynman forces. Currently, there is not a "best choice" among DFT-D2 and vdW-DF. DFT-D2 provides the best results in the case of graphite stacking. vdW-DF behaves better in the case of molecule-surface interactions. You could test both. Yours Giuseppe On Friday 24 June 2011 15:39:50 Vikas Varshney wrote: > Dear Giuseppe, > Thanks for your email. Although, I finished my calculations successfully by > .london. flag, I wanted to ask if input=dft="vdw-df" does the same thing? > > Best Regards, > Vikas > On Thu, Jun 23, 2011 at 5:52 AM, Giuseppe Mattioli < > > giuseppe.mattioli at mlib.ism.cnr.it> wrote: > > Dear Vikas > > You can also use the ab-initio implementation of vdW forces by switching > > on the input_dft="vdw-df" flag. > > HTH > > Giuseppe > > > > On Tuesday 21 June 2011 16:40:02 Vikas Varshney wrote: > > > Dear All, > > > > > > I am trying to relax my WS2 unit cell structure using vc-relax (using > > > PBE pps) and I want to include disperson corrections to it. So, I tried > > > using the london flag = .true. However, on starting my job I got an > > > error > > > > % > >%% > > > > >%%% from init_london : error # 1 > > > atom W not found > > > > % > >%% > > > > >%%% > > > > > > After going through mm_dispersion.f90, I found that the vdw_radius and > > > > c_6 > > > > > parameters are given for first 54 atoms only (which corresponds to > > > first > > > > 5 > > > > > periods of periodic table). Tungsten (W), with atomic number of 74 is > > > in 6th period. > > > > > > I emailed Prof. Stefan Grimme (author of the references that are > > > > mentioned > > > > > in mm_dispersion.f90) if anything was further pursued. He replied > > > mentioning that they have approached this problem further and referred > > > me to his website, > > > > > > http://toc.uni-muenster.de/DFTD3/ > > > > > > and told me that this has already been implemented into major QM codes. > > > > > > Mentioning that, I have few questions. > > > 1. I wanted to ask if QE has incorporated the additions DFT-D, > > > recently. 2. Are there any other ways to incorporate dispersion > > > interactions in calculations in DFT. > > > > > > Currently, I am running my simulations on 4.2 version of the code that > > > I downloaded few months ago. I would high appreciate your insights in > > > how should I go about solving this problem regarding dispersion > > > interactions > > > > in > > > > > Tungsten. > > > > > > Looking forward for a positive reply. > > > > > > Best Regards, > > > > > > Vikas Varshney, > > > Computational Materials Scientist, > > > Wright-Patterson Air Force Base, Dayton-OH (USA). > > > > -- > > > > - 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://www.democritos.it/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] init_london Error
On Jun 24, 2011, at 15:39 , Vikas Varshney wrote: > I wanted to ask if input_dft="vdw-df" does the same thing? no, it uses the nonlocal functional by Dion et al (vdW-DF) P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] init_london Error
Dear Giuseppe, Thanks for your email. Although, I finished my calculations successfully by .london. flag, I wanted to ask if input=dft="vdw-df" does the same thing? Best Regards, Vikas On Thu, Jun 23, 2011 at 5:52 AM, Giuseppe Mattioli < giuseppe.mattioli at mlib.ism.cnr.it> wrote: > > Dear Vikas > You can also use the ab-initio implementation of vdW forces by switching on > the input_dft="vdw-df" flag. > HTH > Giuseppe > > > On Tuesday 21 June 2011 16:40:02 Vikas Varshney wrote: > > Dear All, > > > > I am trying to relax my WS2 unit cell structure using vc-relax (using PBE > > pps) and I want to include disperson corrections to it. So, I tried using > > the london flag = .true. However, on starting my job I got an error > > > > > > > %%% > >%%% from init_london : error # 1 > > atom W not found > > > > > %%% > >%%% > > > > After going through mm_dispersion.f90, I found that the vdw_radius and > c_6 > > parameters are given for first 54 atoms only (which corresponds to first > 5 > > periods of periodic table). Tungsten (W), with atomic number of 74 is in > > 6th period. > > > > I emailed Prof. Stefan Grimme (author of the references that are > mentioned > > in mm_dispersion.f90) if anything was further pursued. He replied > > mentioning that they have approached this problem further and referred me > > to his website, > > > > http://toc.uni-muenster.de/DFTD3/ > > > > and told me that this has already been implemented into major QM codes. > > > > Mentioning that, I have few questions. > > 1. I wanted to ask if QE has incorporated the additions DFT-D, recently. > > 2. Are there any other ways to incorporate dispersion interactions in > > calculations in DFT. > > > > Currently, I am running my simulations on 4.2 version of the code that I > > downloaded few months ago. I would high appreciate your insights in how > > should I go about solving this problem regarding dispersion interactions > in > > Tungsten. > > > > Looking forward for a positive reply. > > > > Best Regards, > > > > Vikas Varshney, > > Computational Materials Scientist, > > Wright-Patterson Air Force Base, Dayton-OH (USA). > > > > -- > > - 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://www.democritos.it/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110624/23ea7bda/attachment.htm
[Pw_forum] init_london Error
Dear Vikas You can also use the ab-initio implementation of vdW forces by switching on the input_dft="vdw-df" flag. HTH Giuseppe On Tuesday 21 June 2011 16:40:02 Vikas Varshney wrote: > Dear All, > > I am trying to relax my WS2 unit cell structure using vc-relax (using PBE > pps) and I want to include disperson corrections to it. So, I tried using > the london flag = .true. However, on starting my job I got an error > > > %%% >%%% from init_london : error # 1 > atom W not found > > %%% >%%% > > After going through mm_dispersion.f90, I found that the vdw_radius and c_6 > parameters are given for first 54 atoms only (which corresponds to first 5 > periods of periodic table). Tungsten (W), with atomic number of 74 is in > 6th period. > > I emailed Prof. Stefan Grimme (author of the references that are mentioned > in mm_dispersion.f90) if anything was further pursued. He replied > mentioning that they have approached this problem further and referred me > to his website, > > http://toc.uni-muenster.de/DFTD3/ > > and told me that this has already been implemented into major QM codes. > > Mentioning that, I have few questions. > 1. I wanted to ask if QE has incorporated the additions DFT-D, recently. > 2. Are there any other ways to incorporate dispersion interactions in > calculations in DFT. > > Currently, I am running my simulations on 4.2 version of the code that I > downloaded few months ago. I would high appreciate your insights in how > should I go about solving this problem regarding dispersion interactions in > Tungsten. > > Looking forward for a positive reply. > > Best Regards, > > Vikas Varshney, > Computational Materials Scientist, > Wright-Patterson Air Force Base, Dayton-OH (USA). -- - 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] init_london Error
Thanks Duy, I appreciate it very much. I did that. I wanted to see how the units were converted. Best Regards, Vikas On Tue, Jun 21, 2011 at 5:52 PM, Duy Le wrote: > I don't remember. You can always calculate it easily: > the ratio between C6 (or R0) of Cacbon in mm_dispersion.f90 and in > dft-d3 code will give you an idea how to convert them. > -- > Duy Le > PhD Candidate > Department of Physics > University of Central Florida. > > "Men don't need hand to do things" > > > > On Tue, Jun 21, 2011 at 3:19 PM, Vikas Varshney wrote: > > Dear Duy, All, > > I have converted the R0 from the dftd3.f code to QE code (from Angs to > Bohr > > with 1.1 further scaling factor). However, I dont know what is the > scaling > > factor that is used for C6 in mm_dispersion.f90. Any insight will be > highly > > appreciated. > > > > Best Regards, > > > > Vikas Varshney, > > Computational Materials Scientist, > > Wright-Patterson Air Force Base, Dayton-OH (USA). > > > > On Tue, Jun 21, 2011 at 11:27 AM, Vikas Varshney > wrote: > >> > >> Dear Duy, > >> Thank you very much for the input. I will look into that today itself. > >> > >> Best Regards, > >> Vikas > >> > >> On Tue, Jun 21, 2011 at 10:51 AM, Duy Le wrote: > >>> > >>> Dear Vikas, > >>> One simplest thing you can do is to read the DFT-D2 part of DFT-D3 > >>> code provided by Grimme's group (http://toc.uni-muenster.de/DFTD3/) > >>> You will be able to find all necessary coefficients for all atoms with > >>> Z<=86. Then you have to add them to mm_dispersion.f90. Recompile QE, > >>> then you are good to go. > >>> -- > >>> Duy Le > >>> PhD Candidate > >>> Department of Physics > >>> University of Central Florida. > >>> > >>> "Men don't need hand to do things" > >>> > >>> > >>> > >>> On Tue, Jun 21, 2011 at 10:40 AM, Vikas Varshney > >>> wrote: > >>> > Dear All, > >>> > > >>> > I am trying to relax my WS2 unit cell structure using vc-relax (using > >>> > PBE > >>> > pps) and I want to include disperson corrections to it. So, I tried > >>> > using > >>> > the london flag = .true. However, on starting my job I got an error > >>> > > >>> > > >>> > > > %% > >>> > from init_london : error # 1 > >>> > atom W not found > >>> > > >>> > > > %% > >>> > > >>> > After going through mm_dispersion.f90, I found that the vdw_radius > and > >>> > c_6 > >>> > parameters are given for first 54 atoms only (which corresponds to > >>> > first 5 > >>> > periods of periodic table). Tungsten (W), with atomic number of 74 is > >>> > in 6th > >>> > period. > >>> > > >>> > I emailed Prof. Stefan Grimme (author of the references that are > >>> > mentioned > >>> > in mm_dispersion.f90) if anything was further pursued. He replied > >>> > mentioning > >>> > that they have approached this problem further and referred me to his > >>> > website, > >>> > > >>> > http://toc.uni-muenster.de/DFTD3/ > >>> > > >>> > and told me that this has already been implemented into major QM > codes. > >>> > > >>> > Mentioning that, I have few questions. > >>> > 1. I wanted to ask if QE has incorporated the additions DFT-D, > >>> > recently. > >>> > 2. Are there any other ways to incorporate dispersion interactions in > >>> > calculations in DFT. > >>> > > >>> > Currently, I am running my simulations on 4.2 version of the code > that > >>> > I > >>> > downloaded few months ago. I would high appreciate your insights in > how > >>> > should I go about solving this problem regarding dispersion > >>> > interactions in > >>> > Tungsten. > >>> > > >>> > Looking forward for a positive reply. > >>> > > >>> > Best Regards, > >>> > > >>> > Vikas Varshney, > >>> > Computational Materials Scientist, > >>> > Wright-Patterson Air Force Base, Dayton-OH (USA). > >>> > > >>> > ___ > >>> > Pw_forum mailing list > >>> > Pw_forum at pwscf.org > >>> > http://www.democritos.it/mailman/listinfo/pw_forum > >>> > > >>> > > >>> ___ > >>> Pw_forum mailing list > >>> Pw_forum at pwscf.org > >>> http://www.democritos.it/mailman/listinfo/pw_forum > >> > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > ___ > 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/20110622/22b84c21/attachment.htm
[Pw_forum] init_london Error
I don't remember. You can always calculate it easily: the ratio between C6 (or R0) of Cacbon in mm_dispersion.f90 and in dft-d3 code will give you an idea how to convert them. -- Duy Le PhD Candidate Department of Physics University of Central Florida. "Men don't need hand to do things" On Tue, Jun 21, 2011 at 3:19 PM, Vikas Varshney wrote: > Dear Duy, All, > I have converted the R0 from the dftd3.f code to QE code (from Angs to Bohr > with 1.1 further scaling factor). However, I dont know what is the scaling > factor that is used for C6 in mm_dispersion.f90. Any insight will be highly > appreciated. > > Best Regards, > > Vikas Varshney, > Computational Materials Scientist, > Wright-Patterson Air Force Base, Dayton-OH (USA). > > On Tue, Jun 21, 2011 at 11:27 AM, Vikas Varshney wrote: >> >> Dear Duy, >> Thank you very much for the input. I will look into that today itself. >> >> Best Regards, >> Vikas >> >> On Tue, Jun 21, 2011 at 10:51 AM, Duy Le wrote: >>> >>> Dear Vikas, >>> One simplest thing you can do is to read the DFT-D2 part of DFT-D3 >>> code provided by Grimme's group (http://toc.uni-muenster.de/DFTD3/) >>> You will be able to find all necessary coefficients for all atoms with >>> Z<=86. Then you have to add them to mm_dispersion.f90. Recompile QE, >>> then you are good to go. >>> -- >>> Duy Le >>> PhD Candidate >>> Department of Physics >>> University of Central Florida. >>> >>> "Men don't need hand to do things" >>> >>> >>> >>> On Tue, Jun 21, 2011 at 10:40 AM, Vikas Varshney >>> wrote: >>> > Dear All, >>> > >>> > I am trying to relax my WS2 unit cell structure using vc-relax (using >>> > PBE >>> > pps) and I want to include disperson corrections to it. So, I tried >>> > using >>> > the london flag = .true. However, on starting my job I got an error >>> > >>> > >>> > ?%% >>> > from? init_london? : error # 1 >>> > atom W?? not found >>> > >>> > ?%% >>> > >>> > After going through mm_dispersion.f90, I found that the vdw_radius and >>> > c_6 >>> > parameters are given for first 54 atoms only (which corresponds to >>> > first 5 >>> > periods of periodic table). Tungsten (W), with atomic number of 74 is >>> > in 6th >>> > period. >>> > >>> > I emailed Prof. Stefan Grimme (author of the references that are >>> > mentioned >>> > in mm_dispersion.f90) if anything was further pursued. He replied >>> > mentioning >>> > that they have approached this problem further and referred me to his >>> > website, >>> > >>> > http://toc.uni-muenster.de/DFTD3/ >>> > >>> > and told me that this has already been implemented into major QM codes. >>> > >>> > Mentioning that, I have few questions. >>> > 1. I wanted to ask if QE has incorporated the additions DFT-D, >>> > recently. >>> > 2. Are there any other ways to incorporate dispersion interactions in >>> > calculations in DFT. >>> > >>> > Currently, I am running my simulations on 4.2 version of the code that >>> > I >>> > downloaded few months ago. I would high appreciate your insights in how >>> > should I go about solving this problem regarding dispersion >>> > interactions in >>> > Tungsten. >>> > >>> > Looking forward for a positive reply. >>> > >>> > Best Regards, >>> > >>> > Vikas Varshney, >>> > Computational Materials Scientist, >>> > Wright-Patterson Air Force Base, Dayton-OH (USA). >>> > >>> > ___ >>> > Pw_forum mailing list >>> > Pw_forum at pwscf.org >>> > http://www.democritos.it/mailman/listinfo/pw_forum >>> > >>> > >>> ___ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
[Pw_forum] init_london Error
Dear Duy, All, I have converted the R0 from the dftd3.f code to QE code (from Angs to Bohr with 1.1 further scaling factor). However, I dont know what is the scaling factor that is used for C6 in mm_dispersion.f90. Any insight will be highly appreciated. Best Regards, Vikas Varshney, Computational Materials Scientist, Wright-Patterson Air Force Base, Dayton-OH (USA). On Tue, Jun 21, 2011 at 11:27 AM, Vikas Varshney wrote: > Dear Duy, > Thank you very much for the input. I will look into that today itself. > > Best Regards, > Vikas > > > On Tue, Jun 21, 2011 at 10:51 AM, Duy Le wrote: > >> Dear Vikas, >> One simplest thing you can do is to read the DFT-D2 part of DFT-D3 >> code provided by Grimme's group (http://toc.uni-muenster.de/DFTD3/) >> You will be able to find all necessary coefficients for all atoms with >> Z<=86. Then you have to add them to mm_dispersion.f90. Recompile QE, >> then you are good to go. >> -- >> Duy Le >> PhD Candidate >> Department of Physics >> University of Central Florida. >> >> "Men don't need hand to do things" >> >> >> >> On Tue, Jun 21, 2011 at 10:40 AM, Vikas Varshney >> wrote: >> > Dear All, >> > >> > I am trying to relax my WS2 unit cell structure using vc-relax (using >> PBE >> > pps) and I want to include disperson corrections to it. So, I tried >> using >> > the london flag = .true. However, on starting my job I got an error >> > >> > >> >> %% >> > from init_london : error # 1 >> > atom W not found >> > >> >> %% >> > >> > After going through mm_dispersion.f90, I found that the vdw_radius and >> c_6 >> > parameters are given for first 54 atoms only (which corresponds to first >> 5 >> > periods of periodic table). Tungsten (W), with atomic number of 74 is in >> 6th >> > period. >> > >> > I emailed Prof. Stefan Grimme (author of the references that are >> mentioned >> > in mm_dispersion.f90) if anything was further pursued. He replied >> mentioning >> > that they have approached this problem further and referred me to his >> > website, >> > >> > http://toc.uni-muenster.de/DFTD3/ >> > >> > and told me that this has already been implemented into major QM codes. >> > >> > Mentioning that, I have few questions. >> > 1. I wanted to ask if QE has incorporated the additions DFT-D, recently. >> > 2. Are there any other ways to incorporate dispersion interactions in >> > calculations in DFT. >> > >> > Currently, I am running my simulations on 4.2 version of the code that I >> > downloaded few months ago. I would high appreciate your insights in how >> > should I go about solving this problem regarding dispersion interactions >> in >> > Tungsten. >> > >> > Looking forward for a positive reply. >> > >> > Best Regards, >> > >> > Vikas Varshney, >> > Computational Materials Scientist, >> > Wright-Patterson Air Force Base, Dayton-OH (USA). >> > >> > ___ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://www.democritos.it/mailman/listinfo/pw_forum >> > >> > >> ___ >> 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/20110621/21d02100/attachment.htm
[Pw_forum] init_london Error
Dear Duy, Thank you very much for the input. I will look into that today itself. Best Regards, Vikas On Tue, Jun 21, 2011 at 10:51 AM, Duy Le wrote: > Dear Vikas, > One simplest thing you can do is to read the DFT-D2 part of DFT-D3 > code provided by Grimme's group (http://toc.uni-muenster.de/DFTD3/) > You will be able to find all necessary coefficients for all atoms with > Z<=86. Then you have to add them to mm_dispersion.f90. Recompile QE, > then you are good to go. > -- > Duy Le > PhD Candidate > Department of Physics > University of Central Florida. > > "Men don't need hand to do things" > > > > On Tue, Jun 21, 2011 at 10:40 AM, Vikas Varshney wrote: > > Dear All, > > > > I am trying to relax my WS2 unit cell structure using vc-relax (using PBE > > pps) and I want to include disperson corrections to it. So, I tried using > > the london flag = .true. However, on starting my job I got an error > > > > > > %% > > from init_london : error # 1 > > atom W not found > > > > %% > > > > After going through mm_dispersion.f90, I found that the vdw_radius and > c_6 > > parameters are given for first 54 atoms only (which corresponds to first > 5 > > periods of periodic table). Tungsten (W), with atomic number of 74 is in > 6th > > period. > > > > I emailed Prof. Stefan Grimme (author of the references that are > mentioned > > in mm_dispersion.f90) if anything was further pursued. He replied > mentioning > > that they have approached this problem further and referred me to his > > website, > > > > http://toc.uni-muenster.de/DFTD3/ > > > > and told me that this has already been implemented into major QM codes. > > > > Mentioning that, I have few questions. > > 1. I wanted to ask if QE has incorporated the additions DFT-D, recently. > > 2. Are there any other ways to incorporate dispersion interactions in > > calculations in DFT. > > > > Currently, I am running my simulations on 4.2 version of the code that I > > downloaded few months ago. I would high appreciate your insights in how > > should I go about solving this problem regarding dispersion interactions > in > > Tungsten. > > > > Looking forward for a positive reply. > > > > Best Regards, > > > > Vikas Varshney, > > Computational Materials Scientist, > > Wright-Patterson Air Force Base, Dayton-OH (USA). > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > ___ > 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/20110621/88b07477/attachment-0001.htm
[Pw_forum] init_london Error
Dear Vikas, One simplest thing you can do is to read the DFT-D2 part of DFT-D3 code provided by Grimme's group (http://toc.uni-muenster.de/DFTD3/) You will be able to find all necessary coefficients for all atoms with Z<=86. Then you have to add them to mm_dispersion.f90. Recompile QE, then you are good to go. -- Duy Le PhD Candidate Department of Physics University of Central Florida. "Men don't need hand to do things" On Tue, Jun 21, 2011 at 10:40 AM, Vikas Varshney wrote: > Dear All, > > I am trying to relax my WS2 unit cell structure using vc-relax (using PBE > pps) and I want to include disperson corrections to it. So, I tried using > the london flag = .true. However, on starting my job I got an error > > ?%% > from? init_london? : error # 1 > atom W?? not found > ?%% > > After going through mm_dispersion.f90, I found that the vdw_radius and c_6 > parameters are given for first 54 atoms only (which corresponds to first 5 > periods of periodic table). Tungsten (W), with atomic number of 74 is in 6th > period. > > I emailed Prof. Stefan Grimme (author of the references that are mentioned > in mm_dispersion.f90) if anything was further pursued. He replied mentioning > that they have approached this problem further and referred me to his > website, > > http://toc.uni-muenster.de/DFTD3/ > > and told me that this has already been implemented into major QM codes. > > Mentioning that, I have few questions. > 1. I wanted to ask if QE has incorporated the additions DFT-D, recently. > 2. Are there any other ways to incorporate dispersion interactions in > calculations in DFT. > > Currently, I am running my simulations on 4.2 version of the code that I > downloaded few months ago. I would high appreciate your insights in how > should I go about solving this problem regarding dispersion interactions in > Tungsten. > > Looking forward for a positive reply. > > Best Regards, > > Vikas Varshney, > Computational Materials Scientist, > Wright-Patterson Air Force Base, Dayton-OH (USA). > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
[Pw_forum] init_london Error
Dear All, I am trying to relax my WS2 unit cell structure using vc-relax (using PBE pps) and I want to include disperson corrections to it. So, I tried using the london flag = .true. However, on starting my job I got an error %% from init_london : error # 1 atom W not found %% After going through mm_dispersion.f90, I found that the vdw_radius and c_6 parameters are given for first 54 atoms only (which corresponds to first 5 periods of periodic table). Tungsten (W), with atomic number of 74 is in 6th period. I emailed Prof. Stefan Grimme (author of the references that are mentioned in mm_dispersion.f90) if anything was further pursued. He replied mentioning that they have approached this problem further and referred me to his website, http://toc.uni-muenster.de/DFTD3/ and told me that this has already been implemented into major QM codes. Mentioning that, I have few questions. 1. I wanted to ask if QE has incorporated the additions DFT-D, recently. 2. Are there any other ways to incorporate dispersion interactions in calculations in DFT. Currently, I am running my simulations on 4.2 version of the code that I downloaded few months ago. I would high appreciate your insights in how should I go about solving this problem regarding dispersion interactions in Tungsten. Looking forward for a positive reply. Best Regards, Vikas Varshney, Computational Materials Scientist, Wright-Patterson Air Force Base, Dayton-OH (USA). -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110621/c01661b2/attachment.htm
