[Pw_forum] Details on "third order derivatives not implemented with GGA" error
with GGA into the code, as well as >>> what sort of errors one might expect when using the third-order term >>> as currently coded with LDA pseudopotentials (comments in the forums >>> have hinted that the errors are likely small). The shift in the Raman >>> spectra for cd-Si is pretty minor when using a GGA pseudo compared to >>> that of an LDA calculation, but I wanted to be able to quantify the >>> error better for other systems where comparing the GGA raman spectra >>> to one calculated within LDA was not possible (e.g., when the system >>> doesn't exhibit a gap in LDA). >>> >>> Thanks for the help! >>> >>> Best, >>> Brad >>> UC Berkeley >>> >> >> > > ___ > 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/20101109/b6acd7dc/attachment.htm
[Pw_forum] Details on "third order derivatives not implemented with GGA" error
> > > > FYI. > There is NO truncation on the mailing list, we got all what you sent. > You gmail did it. Click Show Quote Text for full email. > > That doesn't seem to be completely true. Check out the posts here http://www.democritos.it/pipermail/pw_forum/2010-November/date.html . What is seen on the digest is different than what is stored online at the site above for some reason. Best, Brad UC Berkeley -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101109/1ede7b72/attachment.htm
[Pw_forum] QE: install problem, 4.2.1
Hi Paolo, yes that was the problem. it seems configure writes over make.sys, the following I put in there and it seemed to compile most things. MPIF90 = mpif90 F90 = gfortran CC = gcc F77 = gfortran the "make all" output looks good now except for some output lines that say "make[2]: g: Command not found". So then I added a specification for "LD = ld" in the make.sys and it seemed to break it, make all now shows many "undefined references to `'" messages before failing at libiotk again. do I need to have something in the LD_LIBS = section of the make.sys ? or should I put it back to how it was with a blank LD= and ignore the g: error. the LD_LIBS line is not specified, the LDFLAGS line is set to -g. thanks, nick > -Original Message- > From: giannozz at democritos.it > Sent: Tue, 09 Nov 2010 18:01:33 +0100 > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] QE: install problem, 4.2.1 > > ac.rain at inbox.com wrote: > >> export MPIF90=mpf90 > > I think this is the problem: "mpf90" is not in the path or not > existent and "configure" gets an empty string when it checks if > it exists and works > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum Send your photos by email in seconds... TRY FREE IM TOOLPACK at http://www.imtoolpack.com/default.aspx?rc=if3 Works in all emails, instant messengers, blogs, forums and social networks.
[Pw_forum] atomic energy levels in pseudopotential generation
Maosheng Miao wrote: > your number is different to mine. Could you post the input file for Rh and Ir? &input atom='Rh', config='[Kr] 4d7.0 5s2.0 5p0.0', dft='PBE' / &input atom='Ir', config='[Xe] 4f14.0 5d7.0 6s2.0 6p0.0', dft='PBE' / -- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] Details on "third order derivatives not implemented with GGA" error
No idea why it is being truncated, so this time I'll start the email after the error message ---
[Pw_forum] QE: install problem, 4.2.1
ac.rain at inbox.com wrote: > export MPIF90=mpf90 I think this is the problem: "mpf90" is not in the path or not existent and "configure" gets an empty string when it checks if it exists and works P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] Details on "third order derivatives not implemented with GGA" error
It appears that my last email was severely truncated on the mailing list (even though it looks fine in my outbox). Below is what is should have been: --- Hi, I am seeking more information on the error > from phq_setup : error # 1 > third order derivatives not implemented with GGA
[Pw_forum] atomic energy levels in pseudopotential generation
Maosheng Miao wrote: > comparing Rh and Ir orbital energies, I found: > Rh: 5s -0.316 Ry 4d: -0.4366 Ry > Ir: 6s -0.4653 Ry 5d: -0.5253 Ry > I think the unit is in Ry. Am I right? the units are explicitly printed out. Rh: n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -1693.6034 -846.8017-23042.6466 2 0 2S 1( 2.00) -245.7815 -122.8908 -3344.0274 2 1 2P 1( 6.00) -220.2944 -110.1472 -2997.2583 3 0 3S 1( 2.00) -44.1540 -22.0770 -600.7458 3 1 3P 1( 6.00) -35.7754 -17.8877 -486.7489 4 0 4S 1( 2.00)-6.3286-3.1643 -86.1056 4 1 4P 1( 6.00)-3.9598-1.9799 -53.8752 3 2 3D 1(10.00) -22.3817 -11.1908 -304.5179 4 2 4D 1( 7.00)-0.6379-0.3190-8.6797 5 0 5S 1( 2.00)-0.3909-0.1954-5.3184 5 1 5P 1( 0.00)-0.0969-0.0484-1.3179 Ir: n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -5596.0964 -2798.0482-76138.7642 2 0 2S 1( 2.00) -978.9319 -489.4659-13319.0456 2 1 2P 1( 6.00) -850.3234 -425.1617-11569.2380 3 0 3S 1( 2.00) -228.9657 -114.4829 -3115.2374 3 1 3P 1( 6.00) -191.3672 -95.6836 -2603.6837 4 0 4S 1( 2.00) -48.8466 -24.4233 -664.5923 4 1 4P 1( 6.00) -36.5182 -18.2591 -496.8555 3 2 3D 1(10.00) -150.0207 -75.0103 -2041.1353 5 0 5S 1( 2.00)-7.2018-3.6009 -97.9857 5 1 5P 1( 6.00)-4.0203-2.0101 -54.6985 4 2 4D 1(10.00) -21.3872 -10.6936 -290.9871 4 3 4F 1(14.00)-4.5710-2.2855 -62.1917 5 2 5D 1( 7.00)-0.5253-0.2627-7.1474 6 0 6S 1( 2.00)-0.4653-0.2327-6.3312 6 1 6P 1( 0.00)-0.0894-0.0447-1.2158 P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] tddfpt.x manual
a CPC paper is being prepared (since several months, already ...) if and when the purported authors will find the time to complete it, it will hopefully contain the info you are righteously looking for hold on, and we'll be back hopefully soon Stefano B On Nov 9, 2010, at 11:59 AM, Giuseppe Mattioli wrote: > > Dear all (or, I suppose, dear Ralph or Dario...) > I 'm playing around with tddfpt.x. I've been at nanoexcite2010, so I should > be > able to set up something not so wrong. However, is there any manual hidden > somewhere, just because I do not remember a couple of things? > Yours > Giuseppe > > -- > > - 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 00016 - 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 --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html ------ next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101109/0f66320a/attachment.htm
[Pw_forum] Details on "third order derivatives not implemented with GGA" error
Hi, I am seeking more information on the error > from phq_setup : error # 1 > third order derivatives not implemented with GGA
[Pw_forum] tddfpt.x manual
Thanks Stefano. I was exactly looking for comments on input variables... I've checked the lr_readin.f90 file but it does not help very much. I shall wait for the new QE release... Giuseppe On Tuesday 09 November 2010 17:18:08 Stefano Baroni wrote: > a CPC paper is being prepared (since several months, already ...) > if and when the purported authors will find the time to complete it, it > will hopefully contain the info you are righteously looking for hold on, > and we'll be back hopefully soon > Stefano B > > On Nov 9, 2010, at 11:59 AM, Giuseppe Mattioli wrote: > > Dear all (or, I suppose, dear Ralph or Dario...) > > I 'm playing around with tddfpt.x. I've been at nanoexcite2010, so I > > should be able to set up something not so wrong. However, is there any > > manual hidden somewhere, just because I do not remember a couple of > > things? > > Yours > > Giuseppe > > > > -- > > > > - 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 00016 - 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 > > --- > Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste > http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / > stefanobaroni (skype) > > La morale est une logique de l'action comme la logique est une morale de la > pens?e - Jean Piaget > > Please, if possible, don't send me MS Word or PowerPoint attachments > Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -- - 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 00016 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail:
[Pw_forum] tddfpt.x manual
Dear all (or, I suppose, dear Ralph or Dario...) I 'm playing around with tddfpt.x. I've been at nanoexcite2010, so I should be able to set up something not so wrong. However, is there any manual hidden somewhere, just because I do not remember a couple of things? Yours Giuseppe -- - 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 00016 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail:
[Pw_forum] QE: install problem, 4.2.1
ac.rain at inbox.com wrote: > export CC=gcc > export MPIF90=mpf90 > export F90=gfortran "configure" sometimes doesn't like pre-set environment variables. Look into make.sys and complete it. Most likely MPIF90 of F90 are set to nothing P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] atomic energy levels in pseudopotential generation
Thanks a lot. Maosheng On Nov 9, 2010, at 9:26 AM, Paolo Giannozzi wrote: > Maosheng Miao wrote: > >> your number is different to mine. Could you post the input file for Rh and >> Ir? > > &input > atom='Rh', > config='[Kr] 4d7.0 5s2.0 5p0.0', > dft='PBE' > / > > &input > atom='Ir', > config='[Xe] 4f14.0 5d7.0 6s2.0 6p0.0', > dft='PBE' > / > > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
[Pw_forum] atomic energy levels in pseudopotential generation
Dear Prof. Giannozzi, I figured out the difference. I used configuration of [Kr]4d^8 5s^1 for Rh. and the sample file is [Kr]4d^7 5s^2. I think the ground state of Rh atom is [Kr]4d^8 5s^1. But for generation they should both work. Thanks a lot for your help. Best regards, Maosheng On Nov 9, 2010, at 8:33 AM, Paolo Giannozzi wrote: > Maosheng Miao wrote: > >> comparing Rh and Ir orbital energies, I found: >> Rh: 5s -0.316 Ry 4d: -0.4366 Ry >> Ir: 6s -0.4653 Ry 5d: -0.5253 Ry >> I think the unit is in Ry. Am I right? > > the units are explicitly printed out. > Rh: > > n l nl e(Ry) e(Ha) e(eV) > 1 0 1S 1( 2.00) -1693.6034 -846.8017-23042.6466 > 2 0 2S 1( 2.00) -245.7815 -122.8908 -3344.0274 > 2 1 2P 1( 6.00) -220.2944 -110.1472 -2997.2583 > 3 0 3S 1( 2.00) -44.1540 -22.0770 -600.7458 > 3 1 3P 1( 6.00) -35.7754 -17.8877 -486.7489 > 4 0 4S 1( 2.00)-6.3286-3.1643 -86.1056 > 4 1 4P 1( 6.00)-3.9598-1.9799 -53.8752 > 3 2 3D 1(10.00) -22.3817 -11.1908 -304.5179 > 4 2 4D 1( 7.00)-0.6379-0.3190-8.6797 > 5 0 5S 1( 2.00)-0.3909-0.1954-5.3184 > 5 1 5P 1( 0.00)-0.0969-0.0484-1.3179 > > Ir: > n l nl e(Ry) e(Ha) e(eV) > 1 0 1S 1( 2.00) -5596.0964 -2798.0482-76138.7642 > 2 0 2S 1( 2.00) -978.9319 -489.4659-13319.0456 > 2 1 2P 1( 6.00) -850.3234 -425.1617-11569.2380 > 3 0 3S 1( 2.00) -228.9657 -114.4829 -3115.2374 > 3 1 3P 1( 6.00) -191.3672 -95.6836 -2603.6837 > 4 0 4S 1( 2.00) -48.8466 -24.4233 -664.5923 > 4 1 4P 1( 6.00) -36.5182 -18.2591 -496.8555 > 3 2 3D 1(10.00) -150.0207 -75.0103 -2041.1353 > 5 0 5S 1( 2.00)-7.2018-3.6009 -97.9857 > 5 1 5P 1( 6.00)-4.0203-2.0101 -54.6985 > 4 2 4D 1(10.00) -21.3872 -10.6936 -290.9871 > 4 3 4F 1(14.00)-4.5710-2.2855 -62.1917 > 5 2 5D 1( 7.00)-0.5253-0.2627-7.1474 > 6 0 6S 1( 2.00)-0.4653-0.2327-6.3312 > 6 1 6P 1( 0.00)-0.0894-0.0447-1.2158 > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
[Pw_forum] atomic energy levels in pseudopotential generation
Prof. Giannozzi, Thanks for answering my question. However, your number is different to mine. Could you post the input file for Rh and Ir? I assume they both use scalar relativity form. Thanks, Maosheng On Nov 9, 2010, at 8:33 AM, Paolo Giannozzi wrote: > Maosheng Miao wrote: > >> comparing Rh and Ir orbital energies, I found: >> Rh: 5s -0.316 Ry 4d: -0.4366 Ry >> Ir: 6s -0.4653 Ry 5d: -0.5253 Ry >> I think the unit is in Ry. Am I right? > > the units are explicitly printed out. > Rh: > > n l nl e(Ry) e(Ha) e(eV) > 1 0 1S 1( 2.00) -1693.6034 -846.8017-23042.6466 > 2 0 2S 1( 2.00) -245.7815 -122.8908 -3344.0274 > 2 1 2P 1( 6.00) -220.2944 -110.1472 -2997.2583 > 3 0 3S 1( 2.00) -44.1540 -22.0770 -600.7458 > 3 1 3P 1( 6.00) -35.7754 -17.8877 -486.7489 > 4 0 4S 1( 2.00)-6.3286-3.1643 -86.1056 > 4 1 4P 1( 6.00)-3.9598-1.9799 -53.8752 > 3 2 3D 1(10.00) -22.3817 -11.1908 -304.5179 > 4 2 4D 1( 7.00)-0.6379-0.3190-8.6797 > 5 0 5S 1( 2.00)-0.3909-0.1954-5.3184 > 5 1 5P 1( 0.00)-0.0969-0.0484-1.3179 > > Ir: > n l nl e(Ry) e(Ha) e(eV) > 1 0 1S 1( 2.00) -5596.0964 -2798.0482-76138.7642 > 2 0 2S 1( 2.00) -978.9319 -489.4659-13319.0456 > 2 1 2P 1( 6.00) -850.3234 -425.1617-11569.2380 > 3 0 3S 1( 2.00) -228.9657 -114.4829 -3115.2374 > 3 1 3P 1( 6.00) -191.3672 -95.6836 -2603.6837 > 4 0 4S 1( 2.00) -48.8466 -24.4233 -664.5923 > 4 1 4P 1( 6.00) -36.5182 -18.2591 -496.8555 > 3 2 3D 1(10.00) -150.0207 -75.0103 -2041.1353 > 5 0 5S 1( 2.00)-7.2018-3.6009 -97.9857 > 5 1 5P 1( 6.00)-4.0203-2.0101 -54.6985 > 4 2 4D 1(10.00) -21.3872 -10.6936 -290.9871 > 4 3 4F 1(14.00)-4.5710-2.2855 -62.1917 > 5 2 5D 1( 7.00)-0.5253-0.2627-7.1474 > 6 0 6S 1( 2.00)-0.4653-0.2327-6.3312 > 6 1 6P 1( 0.00)-0.0894-0.0447-1.2158 > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
