Dear Paolo, thank you for your answer. I understand your point - in my case I use some smearing so closely spaced states at the Fermi level have fractional, slightly different occupancies and may contribute. Anyway I understand that epsilon.x has been numerically well tested.
I have been also looking at 5.4.0 version and by the way thank you for fixing the problem with restart nspin=2. Best Regards Roberto ________________________________________ Da: [email protected] [[email protected]] per conto di [email protected] [[email protected]] Inviato: venerdì 13 maggio 2016 12.00 A: [email protected] Oggetto: Pw_forum Digest, Vol 106, Issue 13 Send Pw_forum mailing list submissions to [email protected] To subscribe or unsubscribe via the World Wide Web, visit http://pwscf.org/mailman/listinfo/pw_forum or, via email, send a message with subject or body 'help' to [email protected] You can reach the person managing the list at [email protected] When replying, please edit your Subject line so it is more specific than "Re: Contents of Pw_forum digest..." Today's Topics: 1. Re: Pw_forum Digest, Vol 106, Issue 12 (?????) 2. Re: [QE-GPU] Maxwell architecture (Filippo SPIGA) 3. Ifort version (Alexander Martins) 4. Re: crmno4 structure is not converging (Giuseppe Mattioli) 5. Re: ATOMIC_POSISTIONS nonexistent when using space groups (Gunnar Palsson) 6. G vector used to represent wfcs (Ryky Nelson) 7. Re: ATOMIC_POSISTIONS nonexistent when using space groups (Filippo SPIGA) 8. Re: Ifort version (Filippo SPIGA) 9. Re: Ifort version (Paolo Giannozzi) 10. Re: Ifort version (Alexander Martins) 11. Re: ATOMIC_POSISTIONS nonexistent when using space groups (Gunnar Palsson) 12. Re: [QE-GPU] Maxwell architecture (Rolly Ng) 13. Re: G vector used to represent wfcs (dario rocca) 14. Grimme C_ij for epitaxial graphene (Matthieu Fortin-Desch?nes) 15. gipaw.x (Manuel Otero) 16. Re: Grimme C_ij for epitaxial graphene (Paolo Giannozzi) 17. Re: Grimme C_ij for epitaxial graphene (Martin Andersson) 18. Re: Fermi Surface Visualization (Paolo Giannozzi) 19. Re: G vector used to represent wfcs (Ryky Nelson) 20. epsilon.f90 skips transitions involving similarly occupied states (Roberto Gaspari) 21. Re: epsilon.f90 skips transitions involving similarly occupied states (Paolo Giannozzi) 22. Re: epsilon.f90 skips transitions involving similarly occupied states (Andrea Ferretti) ---------------------------------------------------------------------- Message: 1 Date: Thu, 12 May 2016 13:03:03 +0300 From: "?????" <[email protected]> Subject: Re: [Pw_forum] Pw_forum Digest, Vol 106, Issue 12 To: [email protected] Message-ID: <[email protected]> Content-Type: text/plain; charset="utf-8" ??????? ??????? ?????! ? ???????? ? ??????? ? 3 ?? 11 ???. ? ????????? ?? ???? ??? ???????? ??????????. ??? ?????? ??????????? ? ??? ??????. -------------------- ? ?????????, ????? ????? ------------------------------ Message: 2 Date: Thu, 12 May 2016 12:19:46 +0200 From: Filippo SPIGA <[email protected]> Subject: Re: [Pw_forum] [QE-GPU] Maxwell architecture To: PWSCF Forum <[email protected]> Message-ID: <[email protected]> Content-Type: text/plain; charset=us-ascii Hello Gunnar, On May 11, 2016, at 4:15 PM, Gunnar Palsson <[email protected]> wrote: > My question is: Is there a way to compile QE-GPU with the Maxwell > architecture and if so how? I read on the forum that unfortunately the > Maxwell architecture does not do double precision very well. Maxell is not supported, you can force the compilation but as you pointed already in your email double precision is going to be bad. > Is it a prohibitive loss of precision if one restricts the calculations to > single precision? Well... for the GPU implementation you simply cannot switch precision on-demand. QE-GPU reflects the QE implementation, if the original code si double precision than the GPU code is double precision. QE is all double precision so the switch cannot be done. I cannot comment on what it is going to happen if you switch everywhere from double to single (for some part it may work, for other may not), domain experts in the physics can give a proper answer to this. from an implementation point of you, again, cannot be done. HTH Cheers -- Mr. Filippo SPIGA, M.Sc. Quantum ESPRESSO Foundation http://www.quantum-espresso.org ~ skype: filippo.spiga ***** Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and may be privileged or otherwise protected from disclosure. The contents are not to be disclosed to anyone other than the addressee. Unauthorized recipients are requested to preserve this confidentiality and to advise the sender immediately of any error in transmission." ------------------------------ Message: 3 Date: Thu, 12 May 2016 07:29:46 -0300 From: Alexander Martins <[email protected]> Subject: [Pw_forum] Ifort version To: PWSCF Forum <[email protected]> Message-ID: <CAMHC5fkj-3wOd3uADpf=t4xhyf2dztn2gksoo_9ajr5m9l3...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" Dear all, I can't get a successful compilation of QE 5.3.0 with ifort 12.0.5? Should I upgrade ifort? Thanks in advance, Alexander. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160512/68c1fb53/attachment-0001.html ------------------------------ Message: 4 Date: Thu, 12 May 2016 13:01:45 +0200 From: Giuseppe Mattioli <[email protected]> Subject: Re: [Pw_forum] crmno4 structure is not converging To: [email protected] Message-ID: <1847988.60r6U2W5mb@amore2> Content-Type: text/plain; charset="ISO-8859-1" Dear Rajkamal.A. You will hardly perform a calculation such as yours with NC PPs (mt=Martins-Troullier norm-conserving pseudopotentials) and with a 30Ry cutoff on wavefunctions. Check *always* convergence wrt the basis set *before* starting production runs. HTH Giuseppe On Thursday, May 12, 2016 07:51:56 AM Raj kamal wrote: > dear QE experts below my input file is attached which is not > converging....please suggest me how to converge this file.thanks in advance > > > &CONTROL > calculation = 'vc-relax' , > outdir = '/home/ > pseudo_dir = '/home/ > prefix = 'crmno112', > etot_conv_thr = 1.0D-5, > forc_conv_thr = 1.0D-4, > tprnfor=.TRUE. > / > &SYSTEM > ibrav = 0, > nat = 112, > ntyp = 3, > ecutwfc =30.0 , > ecutrho =120, > occupations='smearing', > smearing='gauss', > degauss=0.02, > nspin = 2, > starting_magnetization(1)= 0.5, > starting_magnetization(2)= 0.5, > / > &ELECTRONS > electron_maxstep = 500 > mixing_mode = 'plain' , > mixing_beta = 0.4, > diagonalization = 'cg' , > conv_thr = 1.0e-6, > > / > &IONS > ion_dynamics = 'bfgs' , > / > &CELL > cell_dynamics = 'bfgs', > cell_dofree = 'all' > / > ATOMIC_SPECIES > Cr 51.9961 Cr.pbe-mt_fhi.UPF > Mn 54.938049 Mn.pbe-mt_fhi.UPF > O 15.9997 O.pbe-mt_fhi.UPF > CELL_PARAMETERS angstrom > 16.87400 0.00000 0.00000 > -0.00000 8.43700 0.00000 > -0.00000 -0.00000 8.43700 > ATOMIC_POSITIONS angstrom > Mn 0.00000 0.00000 0.00000 > Mn -0.00000 4.21850 4.21850 > Mn 4.21850 -0.00000 4.21850 > Mn 4.21850 4.21850 0.00000 > Mn 6.32775 2.10925 6.32775 > Mn 2.10925 2.10925 2.10925 > Mn 2.10925 6.32775 6.32775 > Mn 6.32775 6.32775 2.10925 > Cr 5.27312 5.27312 5.27313 > Cr 5.27313 1.05462 1.05463 > Cr 1.05462 5.27313 1.05463 > Cr 1.05462 1.05462 5.27313 ******************************************************** - 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), Italy Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 ------------------------------ Message: 5 Date: Thu, 12 May 2016 13:31:35 +0200 From: Gunnar Palsson <[email protected]> Subject: Re: [Pw_forum] ATOMIC_POSISTIONS nonexistent when using space groups To: PWSCF Forum <[email protected]> Message-ID: <[email protected]> Content-Type: text/plain; charset="utf-8" Dear Filippo, Thank you very much for the quick and informative reply. It seems that I?m out of luck then. However I would still be interested in testing the double precision capabilities of the two cards with QE-GPU if possible. Is there a workaround for the error I?m getting? Also do you know if there is a plan to support the Maxwell architecture in the future? I?m thinking whether the performance might be improved by ?switching the GPU to TCC mode? as explained in the link below. It seems like TCC mode is supported for QUADRO M5000. http://arrayfire.com/explaining-fp64-performance-on-gpus/ <http://arrayfire.com/explaining-fp64-performance-on-gpus/> Best regards, Gunnar > On 12 May 2016, at 03:36, Dae Kwang Jun <[email protected]> wrote: > > Hello Gunnar, > > On May 11, 2016, at 4:15 PM, Gunnar Palsson <[email protected]> wrote: >> My question is: Is there a way to compile QE-GPU with the Maxwell >> architecture and if so how? I read on the forum that unfortunately the >> Maxwell architecture does not do double precision very well. > > Maxell is not supported, you can force the compilation but as you pointed > already in your email double precision is going to be bad. > > >> Is it a prohibitive loss of precision if one restricts the calculations to >> single precision? > > Well... for the GPU implementation you simply cannot switch precision > on-demand. QE-GPU reflects the QE implementation, if the original code si > double precision than the GPU code is double precision. QE is all double > precision so the switch cannot be done. > > I cannot comment on what it is going to happen if you switch everywhere from > double to single (for some part it may work, for other may not), domain > experts in the physics can give a proper answer to this. from an > implementation point of you, again, cannot be done. > > HTH > > Cheers > > -- > Mr. Filippo SPIGA, M.Sc. > Quantum ESPRESSO Foundation > http://www.quantum-espresso.org ~ skype: filippo.spiga > > ***** > Disclaimer: "Please note this message and any attachments are CONFIDENTIAL > and may be privileged or otherwise protected from disclosure. The contents > are not to be disclosed to anyone other than the addressee. Unauthorized > recipients are requested to preserve this confidentiality and to advise the > sender immediately of any error in transmission." > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160512/524d8e43/attachment-0001.html ------------------------------ Message: 6 Date: Thu, 12 May 2016 13:38:19 +0200 From: Ryky Nelson <[email protected]> Subject: [Pw_forum] G vector used to represent wfcs To: PWSCF Forum <[email protected]> Message-ID: <CAMmLhK6Wu3ACFyycFvDfAX6Ka0ndfdNP4R-6xO=wg+29xg1...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" Hello QE users and developers, I'm trying to figure out how G vectors in PWscf are selected to represent the corresponding wfcs. Could someone tell me if the following is the only criterion used to determine G vectors? abs(G+k)^2 * hbar^2 / (2m_e) < E_cut and does the code basically start from the origin (0,0,0) and scan through all grid coordinates (positive and negative) and check if the grid agrees with the above criterion? Also, does the number of G vectors (for each k) have relation to the FFT dimensions? Thank you! Ryky Nelson Institut f?r Anorganische Chemie RWTH Aachen University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160512/5a42f454/attachment-0001.html ------------------------------ Message: 7 Date: Thu, 12 May 2016 14:25:32 +0200 From: Filippo SPIGA <[email protected]> Subject: Re: [Pw_forum] ATOMIC_POSISTIONS nonexistent when using space groups To: PWSCF Forum <[email protected]> Message-ID: <[email protected]> Content-Type: text/plain; charset=utf-8 On May 12, 2016, at 1:31 PM, Gunnar Palsson <[email protected]> wrote: > Is there a workaround for the error I?m getting? I can pass you a couple of files to swap. Personally I believe it is just a curiosity exercise and nothing great will come out from it but if you insist it isfine for me :-) > Also do you know if there is a plan to support the Maxwell architecture in > the future? No, the focus will be supporting QE-GPU on Pascal. Future NVIDIA gaming cards based on Pascal architecture will have a huge single precision perfemance (> 5TFlops per card) and a decent double precision one as well (~1.4 TFlops). All of this needs to be assessed and tested but it is going to be substantially better than Maxwell-based cards for codes that need double precision. Check on google about GTC 1080 for more details. I look forward to try it myself! > I?m thinking whether the performance might be improved by ?switching the GPU > to TCC mode? as explained in the link below. It seems like TCC mode is > supported for QUADRO M5000. > http://arrayfire.com/explaining-fp64-performance-on-gpus/ Never experimented with TCC mode. I suspect it is something that is possible to use on GEFORCE and QUADRO products. On TESLA product line double precision performance is sadisfactory per se. -- Mr. Filippo SPIGA, M.Sc. Quantum ESPRESSO Foundation http://www.quantum-espresso.org ~ skype: filippo.spiga ***** Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and may be privileged or otherwise protected from disclosure. The contents are not to be disclosed to anyone other than the addressee. Unauthorized recipients are requested to preserve this confidentiality and to advise the sender immediately of any error in transmission." ------------------------------ Message: 8 Date: Thu, 12 May 2016 14:27:05 +0200 From: Filippo SPIGA <[email protected]> Subject: Re: [Pw_forum] Ifort version To: PWSCF Forum <[email protected]> Message-ID: <[email protected]> Content-Type: text/plain; charset=us-ascii Hello Alexander, On May 12, 2016, at 12:29 PM, Alexander Martins <[email protected]> wrote: > I can't get a successful compilation of QE 5.3.0 with ifort 12.0.5? Should I > upgrade ifort? can you tell us the exact version of ifort (ifort --version) and can you give us a bit more details about the error you get? Upgrade the compiler is a solution and not a bad idea after all. But I am still curious to see and understand the error. Regards -- Mr. Filippo SPIGA, M.Sc. Quantum ESPRESSO Foundation http://www.quantum-espresso.org ~ skype: filippo.spiga ***** Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and may be privileged or otherwise protected from disclosure. The contents are not to be disclosed to anyone other than the addressee. Unauthorized recipients are requested to preserve this confidentiality and to advise the sender immediately of any error in transmission." ------------------------------ Message: 9 Date: Thu, 12 May 2016 14:51:16 +0200 From: Paolo Giannozzi <[email protected]> Subject: Re: [Pw_forum] Ifort version To: PWSCF Forum <[email protected]> Message-ID: <CAPMgbCttKxB+z8K6LoBuGyqg_ZrDP=uohmidzebjsgywlqt...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" I never had any problem with this version: $ ifort --version ifort (IFORT) 12.0.2 20110112 Paolo On Thu, May 12, 2016 at 12:29 PM, Alexander Martins <[email protected] > wrote: > Dear all, > > > I can't get a successful compilation of QE 5.3.0 with ifort 12.0.5? Should > I upgrade ifort? > > Thanks in advance, > > Alexander. > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160512/99353af8/attachment-0001.html ------------------------------ Message: 10 Date: Thu, 12 May 2016 09:57:17 -0300 From: Alexander Martins <[email protected]> Subject: Re: [Pw_forum] Ifort version To: PWSCF Forum <[email protected]> Message-ID: <CAMHC5fnFm4-QmV34Y=A7BX_4=8bghchomk3u+yggy77jyvw...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" Hi Paolo, $ ifort --version ifort (IFORT) 12.0.5 20110719 Another person was trying to compile the QE 5.3. In this afternoon, I will try this compilation and report here the possible errors. Thank you, Alexander. 2016-05-12 9:51 GMT-03:00 Paolo Giannozzi <[email protected]>: > I never had any problem with this version: > > $ ifort --version > ifort (IFORT) 12.0.2 20110112 > > > Paolo > > On Thu, May 12, 2016 at 12:29 PM, Alexander Martins < > [email protected]> wrote: > >> Dear all, >> >> >> I can't get a successful compilation of QE 5.3.0 with ifort 12.0.5? >> Should I upgrade ifort? >> >> Thanks in advance, >> >> Alexander. >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160512/36d6cc06/attachment-0001.html ------------------------------ Message: 11 Date: Thu, 12 May 2016 15:09:40 +0200 From: Gunnar Palsson <[email protected]> Subject: Re: [Pw_forum] ATOMIC_POSISTIONS nonexistent when using space groups To: PWSCF Forum <[email protected]> Message-ID: <[email protected]> Content-Type: text/plain; charset=utf-8 Filippo, I would be very grateful if you could send me the files to swap! I think you are probably right that it is a curiosity exercise but I?d like to take a whack at it. There might be room in our budget to go for a card like the GTC 1080 down the road, which looks very cool indeed. Best regards, Gunnar > On 12 May 2016, at 14:25, Filippo SPIGA <[email protected]> > wrote: > > On May 12, 2016, at 1:31 PM, Gunnar Palsson <[email protected]> wrote: >> Is there a workaround for the error I?m getting? > > I can pass you a couple of files to swap. Personally I believe it is just a > curiosity exercise and nothing great will come out from it but if you insist > it isfine for me :-) > > >> Also do you know if there is a plan to support the Maxwell architecture in >> the future? > > No, the focus will be supporting QE-GPU on Pascal. Future NVIDIA gaming cards > based on Pascal architecture will have a huge single precision perfemance (> > 5TFlops per card) and a decent double precision one as well (~1.4 TFlops). > All of this needs to be assessed and tested but it is going to be > substantially better than Maxwell-based cards for codes that need double > precision. > > Check on google about GTC 1080 for more details. I look forward to try it > myself! > > >> I?m thinking whether the performance might be improved by ?switching the GPU >> to TCC mode? as explained in the link below. It seems like TCC mode is >> supported for QUADRO M5000. >> http://arrayfire.com/explaining-fp64-performance-on-gpus/ > > Never experimented with TCC mode. I suspect it is something that is possible > to use on GEFORCE and QUADRO products. On TESLA product line double precision > performance is sadisfactory per se. > > > -- > Mr. Filippo SPIGA, M.Sc. > Quantum ESPRESSO Foundation > http://www.quantum-espresso.org ~ skype: filippo.spiga > > ***** > Disclaimer: "Please note this message and any attachments are CONFIDENTIAL > and may be privileged or otherwise protected from disclosure. The contents > are not to be disclosed to anyone other than the addressee. Unauthorized > recipients are requested to preserve this confidentiality and to advise the > sender immediately of any error in transmission." > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum ------------------------------ Message: 12 Date: Thu, 12 May 2016 21:48:59 +0800 From: "Rolly Ng" <[email protected]> Subject: Re: [Pw_forum] [QE-GPU] Maxwell architecture To: "'PWSCF Forum'" <[email protected]> Message-ID: <[email protected]> Content-Type: text/plain; charset="utf-8" Hello Gunnar, I would recommend Kepler cards (K80 or K40) or even Fermi cards (m2090 or c2075) for QE. If you are limited by budget, then it would be worth to try the Titan Z and Titan Black which performs decently on QE. I found that 2x Titan Z can double the scf speed comparing to 4x c2075. I have QE v5.3.0, cuda-6.5 and intel PSXE2015 installed on a OpenSUSE 13.2, it works fine so far. Please be aware of the environmental variables need to be set persistently. Regards, Rolly -----Original Message----- From: [email protected] [mailto:[email protected]] On Behalf Of Gunnar Palsson Sent: 2016?5?11? 22:16 To: [email protected] Subject: [Pw_forum] [QE-GPU] Maxwell architecture Dear all, We have 2x NVIDIA QUADRO M5000 8 GB and 2x INTEL XEON E5-2699-V3 16 cores running on ubuntu 16.04. I have managed to install the binary nvidia driver, the NVIDIA CUDA toolkit 7.5 and compiled quantum espresso 5.4.0 successfully with intel MKL. I seem to have also been able to compile the QE-GPU version but when I try to run it, it gives the following error message: ***WARNING: unbalanced configuration (1 MPI per node, 2 GPUs per node) *** ERROR *** something went wrong inside query_gpu_specs! (rank 0) The configuration was: export LIBDIRS=?/opt/intel/lib/intel64 /opt/intel/mkl/lib/intel64" make -f Makefile.gpu distclean cd GPU ./configure ?enable-cuda ?enable-parallel ?with-phigemm ?without-magma ?with-gpu-arch=sm_35 cd .. make -f Makefile.gpu pw-gpu cd GPU/PW ./pw-gpu.x I realized that the sm_35 is for the previous generation of cards, so I manually edited the make.sys and changed it to sm_53. Recompiling with compute_50, sm_50, compute_52, sm_52 or compute_53, sm_53 did not make a difference. I also manually edited the make.sys and the phigemm.inc and added: -I/opt/intel/mkl/include -I/opt/intel/mkl/include/intel64/lp64 to IFLAGS I had to add NVCCFLAGS += -D_FORCE_INLINES -ccbin=$(CC) -Xcompiler -fPIC $(COMMON_FLAGS) to make.sys to avoid a memcpy error during compilation. I also tried without phigemm with no effect. My question is: Is there a way to compile QE-GPU with the Maxwell architecture and if so how? I read on the forum that unfortunately the Maxwell architecture does not do double precision very well. Is it a prohibitive loss of precision if one restricts the calculations to single precision? I?m really interested in seeing how well these graphics cards work together with the CPUs. Best regards and thanks in advance, Gunnar Palsson _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum ------------------------------ Message: 13 Date: Thu, 12 May 2016 16:14:02 +0200 From: dario rocca <[email protected]> Subject: Re: [Pw_forum] G vector used to represent wfcs To: PWSCF Forum <[email protected]> Message-ID: <CAAEv5EUhDH79pNarhmJoVEaDsQ1EtuzT=z+wwnoyxpagd0u...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" Dear Ryky, For more details about the G vector generation you can take a look in the ggen subroutine in Modules/recvec_subs.f90. Take a look also in n_plane_waves.f90 In gereral the G vectors are determined with the condition G^2 * hbar^2 / (2m_e) < E_cut(density)=4*E_cut(wfc) (without the k point; inside QE Rydberg atomic units are used) This is a sphere in reciprocal space centered in (0,0,0). Concerning each orbital corresponding to a specific k point you apply the condition (G+k)^2 * hbar^2 / (2m_e) < E_cut(wfc) In this case the G vectors are a subset of the vectors used for the density. In this case we have a sphere in reciprocal space shifted from the origin. Depending on k you can have a different set of G vectors included in the sphere and also their number could differ. In order to menage the g vectors for each k-point, you can use the arrays ngk (number of G vectors for each k-point) and igk (index of G corresponding to a given index of k+G; basically an index that allows you to identify the G vectors corresponding to a given k and order them). For example the kinetic energy corresponding to a given k-point ik is g2kin(1:ngk(ik)) = ( ( xk(1,ik) + g(1,igk(1:ngk(ik))) )**2 + & ( xk(2,ik) + g(2,igk(1:ngk(ik))) )**2 + & ( xk(3,ik) + g(3,igk(1:ngk(ik))) )**2 ) * tpiba2 where tpiba2 = (2\pi/a)^2 There is only one FFT for the wavefunctions so the grid does not depend on the k-points; however, for a given wavefunction, only the components corresponding to a G vector that satisfy (G+k)^2 * hbar^2 / (2m_e) < E_cut(wfc) are different from 0 Best, Dario On Thu, May 12, 2016 at 1:38 PM, Ryky Nelson <[email protected]> wrote: > Hello QE users and developers, > > I'm trying to figure out how G vectors in PWscf are selected to represent > the corresponding wfcs. Could someone tell me if the following is the only > criterion used to determine G vectors? > > abs(G+k)^2 * hbar^2 / (2m_e) < E_cut > > and does the code basically start from the origin (0,0,0) and scan through > all grid coordinates (positive and negative) and check if the grid agrees > with the above criterion? Also, does the number of G vectors (for each k) > have relation to the FFT dimensions? > > Thank you! > > Ryky Nelson > Institut f?r Anorganische Chemie > RWTH Aachen University > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160512/80ae96e1/attachment-0001.html ------------------------------ Message: 14 Date: Thu, 12 May 2016 18:22:43 +0000 From: Matthieu Fortin-Desch?nes <[email protected]> Subject: [Pw_forum] Grimme C_ij for epitaxial graphene To: [email protected] Message-ID: <[email protected]> Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes Hi all, I'm trying to calculate some basic properties of graphene on various substrates using Grimme correction for VdW interactions. The Grimme corrections seem to deteriorate the results (lattice parameter and binding energy) of the graphene as well of the substrate compared to experimental results. I was wondering if it's possible to set C_ij=0 for i=j (no correction for C-C interactions, as well as substrate-substrate interaction), but non-zero C_ij for graphene-substrate interactions. As far as i know, C_i are defined for each element and C_ij is calculated from sqrt(C_i*C_j). I would like to set all C_ij by myself. Thank you Matthieu Fortin-Desch?nes Polytechnique Montreal ------------------------------ Message: 15 Date: Thu, 12 May 2016 16:14:49 -0300 From: Manuel Otero <[email protected]> Subject: [Pw_forum] gipaw.x To: PWSCF Forum <[email protected]> Message-ID: <cab_rw4cw+vst6+pxv5kmsqadr4ecdrdvobj5ukbjozw3dmk...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" Hello I'm trying to obtain the NMR spectrum of ethanol using the gipaw.x program. I managed to install gipaw.x in the espresso-5.4.0 version. I think it is working fine. But I can not find any tutorial that explains how to extract the spectrum from the output file. My input is: ------------------------------------------------------------------------------------ &inputgipaw job = 'nmr' tmp_dir = './' q_gipaw = 0.01 spline_ps = .true. use_nmr_macroscopic_shape = .true. / ------------------------------------------------------------------------------------- And the output: ------------------------------------------------------------------------------------- Program QE v.5.4.0 starts on 12May2016 at 8:28:47 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 Parallel version (MPI), running on 1 processors ***** This is GIPAW svn revision unknown ***** Parallelizing q-star over 1 images Reading data from directory: ./pwscf.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 641 641 193 12053 12053 2103 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used GIPAW projectors ----------------------------------------------- atom= H l=0 rc= 1.2000 rs= 0.8000 atom= H l=0 rc= 1.2000 rs= 0.8000 projs nearly linearly dependent: l=0 n1,n2= 1, 2 s= -0.99707079 atom= C l=0 rc= 1.7500 rs= 1.1667 atom= C l=0 rc= 1.7500 rs= 1.1667 atom= C l=1 rc= 1.7500 rs= 1.1667 atom= C l=1 rc= 1.7500 rs= 1.1667 projs nearly linearly dependent: l=1 n1,n2= 1, 2 s= -0.99430547 atom= O l=0 rc= 1.4500 rs= 0.9667 atom= O l=0 rc= 1.4500 rs= 0.9667 atom= O l=1 rc= 1.4500 rs= 0.9667 atom= O l=1 rc= 1.4500 rs= 0.9667 projs nearly linearly dependent: l=1 n1,n2= 1, 2 s= -0.99382826 ----------------------------------------------------------------- smearing ngauss= 0 degauss= 0.0050 Ry alpha_pv= 27.9815 eV GIPAW job: nmr NMR macroscopic correction: yes 0.6667 0.0000 0.0000 0.0000 0.6667 0.0000 0.0000 0.0000 0.6667 Largest allocated arrays est. size (Mb) dimensions KS wavefunctions at k 0.31 Mb ( 1472, 14) KS wavefunctions at k+q 0.31 Mb ( 1472, 14) First-order wavefunctions 3.14 Mb ( 1472, 14, 10) Charge/spin density 0.21 Mb ( 27000, 1) Induced current 1.85 Mb ( 27000, 3,3,1) Induced magnetic field 1.85 Mb ( 27000, 3,3,1) NL pseudopotentials 0.07 Mb ( 1472, 3) GIPAW NL terms 0.81 Mb ( 1472, 36) Computing the magnetic susceptibility isolve=0 ethr= 0.1000E-13 k-point # 1 of 1 pool # 1 cpu time: 3.1 End of magnetic susceptibility calculation f-sum rule (1st term): -20.1385 0.0343 0.0018 0.0396 -20.7667 -0.0482 -0.0279 -0.0556 -19.5381 f-sum rule (2nd term): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 f-sum rule (should be -20.0000): -20.1385 0.0343 0.0018 0.0396 -20.7667 -0.0482 -0.0279 -0.0556 -19.5381 chi_bare pGv (HH) in paratec units: -8.111321 -0.089278 -0.162804 0.084689 -4.403855 -1.881381 -0.019083 -1.907482 -5.571525 -8.111321 -0.089278 -0.162804 0.084689 -4.403855 -1.881381 -0.019083 -1.907482 -5.571525 chi_bare vGv (VV) in paratec units: -8.396255 0.008744 -0.247577 0.033452 -5.035034 -1.627866 -0.213776 -1.644906 -6.067375 -8.396255 0.008744 -0.247577 0.033452 -5.035034 -1.627866 -0.213776 -1.644906 -6.067375 chi_bare pGv (HH) in 10^{-6} cm^3/mol: -38.5458 -0.4243 -0.7737 0.4025 -20.9275 -8.9405 -0.0907 -9.0645 -26.4764 chi_bare vGv (VV) in 10^{-6} cm^3/mol: -39.8998 0.0416 -1.1765 0.1590 -23.9270 -7.7358 -1.0159 -7.8167 -28.8327 Contributions to the NMR chemical shifts: ------------------------------- Macroscopic shape contribution in ppm: 2.69 3.6186 0.0000 0.0000 -0.0000 1.9646 0.0000 0.0000 0.0000 2.4856 Core contribution in ppm: Atom 1 H pos: ( 0.752224 0.789592 0.622680) core sigma: 0.00 Atom 2 H pos: ( 0.951174 0.648257 0.851276) core sigma: 0.00 Atom 3 H pos: ( 1.080748 0.860252 0.626511) core sigma: 0.00 Atom 4 H pos: ( 0.703023 1.007130 1.041222) core sigma: 0.00 Atom 5 H pos: ( 0.833779 1.215769 0.815795) core sigma: 0.00 Atom 6 H pos: ( 1.117133 0.950964 1.179605) core sigma: 0.00 Atom 7 C pos: ( 0.915939 0.822150 0.744767) core sigma: 200.33 Atom 8 C pos: ( 0.869846 1.042890 0.922665) core sigma: 200.33 Atom 9 O pos: ( 1.085885 1.098442 1.074706) core sigma: 270.67 Bare contribution in ppm: Atom 1 H pos: ( 0.752224 0.789592 0.622680) bare sigma: 25.09 26.0625 1.8273 4.4375 1.7774 23.1239 1.9122 2.5439 2.5552 26.0825 Atom 2 H pos: ( 0.951174 0.648257 0.851276) bare sigma: 25.76 22.9144 -1.9826 0.3695 -0.9485 30.2608 -2.4861 -0.2162 -1.1068 24.1123 Atom 3 H pos: ( 1.080748 0.860252 0.626511) bare sigma: 24.69 25.4475 1.3890 -3.8302 -1.4758 21.3844 -0.2736 -4.5261 -0.9285 27.2391 Atom 4 H pos: ( 0.703023 1.007130 1.041222) bare sigma: 22.75 26.3109 0.0354 -1.9862 1.5735 19.1495 1.7562 -0.4490 1.5663 22.7875 Atom 5 H pos: ( 0.833779 1.215769 0.815795) bare sigma: 23.69 22.4615 -2.8223 2.1746 -1.2684 24.6928 0.0325 3.0915 -1.9351 23.9174 Atom 6 H pos: ( 1.117133 0.950964 1.179605) bare sigma: 26.96 24.0411 -2.9849 5.2775 -2.2403 26.3910 -4.4965 5.3174 -4.2014 30.4409 Atom 7 C pos: ( 0.915939 0.822150 0.744767) bare sigma: 18.21 28.7528 -24.7475 -5.8478 -6.3080 15.1127 21.5440 -4.1815 17.5814 10.7596 Atom 8 C pos: ( 0.869846 1.042890 0.922665) bare sigma: -20.95 -18.7502 9.8457 21.7863 16.4429 -35.2450 8.1922 21.4969 7.9533 -8.8401 Atom 9 O pos: ( 1.085885 1.098442 1.074706) bare sigma: 59.24 75.0512 6.2968 37.5933 -19.4634 58.3954 -19.4878 16.3500 5.1516 44.2657 Diamagnetic contribution in ppm: Atom 1 H pos: ( 0.752224 0.789592 0.622680) dia sigma: 0.30 0.3018 0.0000 0.0000 0.0000 0.3018 -0.0000 0.0000 -0.0000 0.3018 Atom 2 H pos: ( 0.951174 0.648257 0.851276) dia sigma: 0.31 0.3081 0.0000 0.0000 0.0000 0.3081 -0.0000 0.0000 -0.0000 0.3081 Atom 3 H pos: ( 1.080748 0.860252 0.626511) dia sigma: 0.30 0.3040 0.0000 0.0000 0.0000 0.3040 -0.0000 0.0000 -0.0000 0.3040 Atom 4 H pos: ( 0.703023 1.007130 1.041222) dia sigma: 0.31 0.3147 0.0000 0.0000 0.0000 0.3147 -0.0000 0.0000 -0.0000 0.3147 Atom 5 H pos: ( 0.833779 1.215769 0.815795) dia sigma: 0.31 0.3139 0.0000 0.0000 0.0000 0.3139 -0.0000 0.0000 -0.0000 0.3139 Atom 6 H pos: ( 1.117133 0.950964 1.179605) dia sigma: 0.27 0.2700 0.0000 0.0000 0.0000 0.2700 -0.0000 0.0000 -0.0000 0.2700 Atom 7 C pos: ( 0.915939 0.822150 0.744767) dia sigma: 3.13 3.1353 0.0020 0.0014 0.0020 3.1158 -0.0088 0.0014 -0.0088 3.1262 Atom 8 C pos: ( 0.869846 1.042890 0.922665) dia sigma: 3.13 3.1388 0.0028 0.0057 0.0028 3.1229 -0.0069 0.0057 -0.0069 3.1372 Atom 9 O pos: ( 1.085885 1.098442 1.074706) dia sigma: 2.72 2.7126 -0.0097 -0.0161 -0.0097 2.7328 -0.0080 -0.0161 -0.0080 2.7259 Paramagnetic contribution in ppm: Atom 1 H pos: ( 0.752224 0.789592 0.622680) para sigma: 0.00 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 2 H pos: ( 0.951174 0.648257 0.851276) para sigma: 0.00 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 3 H pos: ( 1.080748 0.860252 0.626511) para sigma: 0.00 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 4 H pos: ( 0.703023 1.007130 1.041222) para sigma: 0.00 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 5 H pos: ( 0.833779 1.215769 0.815795) para sigma: 0.00 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 6 H pos: ( 1.117133 0.950964 1.179605) para sigma: 0.00 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 7 C pos: ( 0.915939 0.822150 0.744767) para sigma: -24.59 -18.3800 -12.6293 -2.7974 -2.2746 -25.5132 10.7372 -0.7003 7.6236 -29.8855 Atom 8 C pos: ( 0.869846 1.042890 0.922665) para sigma: -43.39 -43.5635 4.4329 7.3253 8.0071 -48.3291 2.5162 8.2612 2.6681 -38.2718 Atom 9 O pos: ( 1.085885 1.098442 1.074706) para sigma: -10.83 -4.5779 1.6409 14.5155 -10.5485 -9.9291 -10.1861 3.8350 2.1952 -17.9841 Total NMR chemical shifts in ppm: --------------------------------------- (adopting the Simpson convention for anisotropy and asymmetry)----------- Atom 1 H pos: ( 0.752224 0.789592 0.622680) Total sigma: 28.08 29.9829 1.8273 4.4375 1.7774 25.3903 1.9122 2.5439 2.5552 28.8698 H 1 anisotropy: 8.73 eta: -0.3008 H 1 sigma_11= 26.0467 axis=( -0.705509 0.279308 0.651341) H 1 sigma_22= 24.2962 axis=( -0.029258 0.906800 -0.420545) H 1 sigma_33= 33.9002 axis=( 0.708097 0.315755 0.631583) Atom 2 H pos: ( 0.951174 0.648257 0.851276) Total sigma: 28.76 26.8411 -1.9826 0.3695 -0.9485 32.5335 -2.4861 -0.2162 -1.1068 26.9059 H 2 anisotropy: 6.92 eta: -0.1464 H 2 sigma_11= 26.7922 axis=( -0.761295 0.008534 0.648350) H 2 sigma_22= 26.1171 axis=( -0.612014 -0.339731 -0.714158) H 2 sigma_33= 33.3712 axis=( 0.214170 -0.940484 0.263858) Atom 3 H pos: ( 1.080748 0.860252 0.626511) Total sigma: 27.68 29.3701 1.3890 -3.8302 -1.4758 23.6530 -0.2736 -4.5261 -0.9285 30.0286 H 3 anisotropy: 9.33 eta: -0.3323 H 3 sigma_11= 25.6063 axis=( 0.724076 -0.217504 0.654527) H 3 sigma_22= 23.5384 axis=( -0.133577 -0.975230 -0.176306) H 3 sigma_33= 33.9071 axis=( -0.676662 -0.040230 0.735194) Atom 4 H pos: ( 0.703023 1.007130 1.041222) Total sigma: 25.75 30.2442 0.0354 -1.9862 1.5735 21.4289 1.7562 -0.4490 1.5663 25.5878 H 4 anisotropy: -7.58 eta: -0.9036 H 4 sigma_11= 25.9970 axis=( 0.191997 0.365094 0.910958) H 4 sigma_22= 30.5608 axis=( 0.973701 0.045146 -0.223314) H 4 sigma_33= 20.7031 axis=( 0.122657 -0.929875 0.346824) Atom 5 H pos: ( 0.833779 1.215769 0.815795) Total sigma: 26.69 26.3940 -2.8223 2.1746 -1.2684 26.9714 0.0325 3.0915 -1.9351 26.7169 H 5 anisotropy: 5.68 eta: -0.6120 H 5 sigma_11= 25.9592 axis=( 0.114791 0.793597 0.597517) H 5 sigma_22= 23.6409 axis=( 0.767373 0.311133 -0.560656) H 5 sigma_33= 30.4821 axis=( 0.630842 -0.522877 0.573270) Atom 6 H pos: ( 1.117133 0.950964 1.179605) Total sigma: 29.92 27.9296 -2.9849 5.2775 -2.2403 28.6256 -4.4965 5.3174 -4.2014 33.1964 H 6 anisotropy: 13.58 eta: -0.1652 H 6 sigma_11= 26.1398 axis=( -0.267495 -0.896968 -0.351988) H 6 sigma_22= 24.6444 axis=( 0.840565 -0.038638 -0.540331) H 6 sigma_33= 38.9673 axis=( 0.471059 -0.440405 0.764295) Atom 7 C pos: ( 0.915939 0.822150 0.744767) Total sigma: 199.76 217.4594 -37.3747 -8.6438 -8.5806 195.0127 32.2724 -4.8805 25.1962 186.8186 C 7 anisotropy: 62.04 eta: -0.9279 C 7 sigma_11= 198.2724 axis=( 0.692401 0.401818 0.599268) C 7 sigma_22= 159.8972 axis=( -0.195965 -0.694619 0.692172) C 7 sigma_33= 241.1212 axis=( -0.694391 0.596696 0.402213) Atom 8 C pos: ( 0.869846 1.042890 0.922665) Total sigma: 141.82 144.7764 14.2814 29.1172 24.4528 121.8462 10.7015 29.7639 10.6145 158.8435 C 8 anisotropy: 69.89 eta: -0.3743 C 8 sigma_11= 127.2460 axis=( 0.516158 0.541519 -0.663579) C 8 sigma_22= 109.8058 axis=( 0.589762 -0.786541 -0.183123) C 8 sigma_33= 188.4143 axis=( 0.621097 0.296833 0.725347) Atom 9 O pos: ( 1.085885 1.098442 1.074706) Total sigma: 324.49 347.4733 7.9280 52.0927 -30.0215 323.8325 -29.6819 20.1690 7.3387 302.1619 O 9 anisotropy: 71.54 eta: -0.7953 O 9 sigma_11= 319.6078 axis=( -0.315490 -0.947791 -0.046461) O 9 sigma_22= 281.6751 axis=( -0.463904 0.111337 0.878861) O 9 sigma_33= 372.1849 axis=( 0.827804 -0.298825 0.474810) *** ATTENTION: system is metallic, Knight shift not included *** Initialization: gipaw_setup : 0.50s CPU 0.73s WALL ( 1 calls) Linear response greenf : 11.23s CPU 12.90s WALL ( 21 calls) cgsolve : 11.15s CPU 12.82s WALL ( 21 calls) ch_psi : 10.89s CPU 12.52s WALL ( 588 calls) h_psiq : 10.04s CPU 11.44s WALL ( 588 calls) Apply operators h_psi : 12.95s CPU 14.71s WALL ( 897 calls) apply_vel : 0.09s CPU 0.11s WALL ( 21 calls) Induced current j_para : 1.26s CPU 1.49s WALL ( 12 calls) biot_savart : 0.03s CPU 0.03s WALL ( 1 calls) Other routines General routines calbec : 0.37s CPU 0.38s WALL ( 2170 calls) fft : 0.04s CPU 0.18s WALL ( 29 calls) fftw : 12.62s CPU 14.41s WALL ( 16772 calls) davcio : 0.00s CPU 0.00s WALL ( 15 calls) Parallel routines fft_scatter : 0.65s CPU 1.01s WALL ( 16801 calls) Plugins GIPAW : 18.54s CPU 23.44s WALL ( 1 calls) ------------------------------------------------------------------------------------------------------- I found some helpful slides, but none of them explains how to plot the spectrum peaks positions, width and intensity. - http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Seitsonen-nmr_lecture.pdf - https://github.com/NNemec/quantum-espresso/tree/master/examples/GIPAW_example Can someone help me with this last step? Thanks you very much Manuel Otero -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160512/390c3de9/attachment-0001.html ------------------------------ Message: 16 Date: Thu, 12 May 2016 22:03:59 +0200 From: Paolo Giannozzi <[email protected]> Subject: Re: [Pw_forum] Grimme C_ij for epitaxial graphene To: PWSCF Forum <[email protected]> Message-ID: <capmgbcvaaugjbpr5pw+ec2cc1zsouj3zuba92nevqabe+qh...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" There is no way I think to do what you want other than modifying the code: Modules/mm_dispersions.f90. It is clearly written and commented so it is not difficult to locate the places to modify Paolo On Thu, May 12, 2016 at 8:22 PM, Matthieu Fortin-Desch?nes < [email protected]> wrote: > Hi all, > > I'm trying to calculate some basic properties of graphene on various > substrates using Grimme correction for VdW interactions. The Grimme > corrections seem to deteriorate the results (lattice parameter and > binding energy) of the graphene as well of the substrate compared to > experimental results. > > I was wondering if it's possible to set C_ij=0 for i=j (no correction > for C-C interactions, as well as substrate-substrate interaction), but > non-zero C_ij for graphene-substrate interactions. As far as i know, > C_i are defined for each element and C_ij is calculated from > sqrt(C_i*C_j). I would like to set all C_ij by myself. > > Thank you > > Matthieu Fortin-Desch?nes > Polytechnique Montreal > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160512/096c5c65/attachment-0001.html ------------------------------ Message: 17 Date: Thu, 12 May 2016 23:15:07 +0200 From: Martin Andersson <[email protected]> Subject: Re: [Pw_forum] Grimme C_ij for epitaxial graphene To: PWSCF Forum <[email protected]> Message-ID: <[email protected]> Content-Type: text/plain; charset="utf-8" Hi Matthieu, I was curious as to which substrates you are putting graphene on. Because if you are looking at either ionic solids or metals, the Grimme corrections are going to be a bit too strong, but it can be fixed. We have had success for calculating adsorption energies on minerals by reducing the C6 parameter for the cations in the substrate by about an order of magnitude (we decreased the parameter by 33 for Ca in calcite in (Okhrimenko et al Langmuir 29, 11062-11073,(2013)). The idea came from Ehrlich et al ChemPhysChem 12, 3414-3420,(2011). For cations in ionic solids (e.g. oxides, minerals), the polarisability is significantly smaller because of the smaller electron cloud of a cation compared to the corresponding neutral atom. For metals, I had good success in Andersson MP Journal of Theoretical Chemistry 2013, Article ID 327839,(2013), where I modified Grimme corrections to make it work better for metals by using a shorter cutoff to simulate screening by the conduction electrons and switching the C6 parameters for the metal to the parameter of the noble gas in the row above. In either of the two cases, you only need to modify the mm_dispersion.f90 file and recompile. I have a couple of different mm_dispersion.f90 files lying around if you need one... Or you could of course also switch to a suitable vdw functional if you like instead. Cheers and good luck, ???????????????????????? Martin P. Andersson Associate Professor Nano-Science Center, Department of Chemistry University of Copenhagen, Denmark Tel: +45 3532 0280 Mobile: +46 733 893091 E-mail: [email protected] ???????????????????????? > On 12 May 2016, at 20:22, Matthieu Fortin-Desch?nes > <[email protected]> wrote: > > Hi all, > > I'm trying to calculate some basic properties of graphene on various > substrates using Grimme correction for VdW interactions. The Grimme > corrections seem to deteriorate the results (lattice parameter and > binding energy) of the graphene as well of the substrate compared to > experimental results. > > I was wondering if it's possible to set C_ij=0 for i=j (no correction > for C-C interactions, as well as substrate-substrate interaction), but > non-zero C_ij for graphene-substrate interactions. As far as i know, > C_i are defined for each element and C_ij is calculated from > sqrt(C_i*C_j). I would like to set all C_ij by myself. > > Thank you > > Matthieu Fortin-Desch?nes > Polytechnique Montreal > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160512/4b95d0a5/attachment-0001.html ------------------------------ Message: 18 Date: Fri, 13 May 2016 07:36:45 +0200 From: Paolo Giannozzi <[email protected]> Subject: Re: [Pw_forum] Fermi Surface Visualization To: PWSCF Forum <[email protected]> Message-ID: <CAPMgbCvMGh-7M7tCSoQzd9BLSdGu=srtntzq4lrqx5ncq5c...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" The code you mention was superseded since v.5.3 by code PP/src/fermisurface.f90, executable fs.x Paolo On Wed, May 11, 2016 at 11:38 PM, Vijay Khanal <[email protected]> wrote: > Dear Developers and users, > > As a first part of Fermi surface visualization task of Nickel, I have been > trying to do Spin polarized and non polarized calculations. But for some > reasons I don't know, the system throws me an error *"At line 77 of file > bands_FS.f90 (unit = 12, file = 'input_FS') **Fortran runtime error: Bad > integer for item 1 in list input" * > > Attached are the input files. I have seen the same error with both: Spin > polarized and non polarized calculations. > > > Thank you for your time.. > > > Best, > Vijay Khanal. > *Vijay Khanal* > Department of Physics > University of Nevada, Reno > Phone:(1-*775-440-7036 <775-440-7036>)* > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160513/cf3beb59/attachment-0001.html ------------------------------ Message: 19 Date: Fri, 13 May 2016 10:08:39 +0200 From: Ryky Nelson <[email protected]> Subject: Re: [Pw_forum] G vector used to represent wfcs To: PWSCF Forum <[email protected]> Message-ID: <CAMmLhK5dG=ucuwszonyy17sevcrfws9s2ji5etzztyroq-y...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" Hello Dario, thank you very much for your explanation, it's so helpful. Best, Ryky Nelson Institut f?r Anorganische Chemie RWTH Aachen University On Thu, May 12, 2016 at 4:14 PM, dario rocca <[email protected]> wrote: > Dear Ryky, > For more details about the G vector generation you can take a look in the > ggen subroutine in Modules/recvec_subs.f90. Take a look also in > n_plane_waves.f90 > In gereral the G vectors are determined with the condition > G^2 * hbar^2 / (2m_e) < E_cut(density)=4*E_cut(wfc) (without the k point; > inside QE Rydberg atomic units are used) > This is a sphere in reciprocal space centered in (0,0,0). > > Concerning each orbital corresponding to a specific k point you apply the > condition > (G+k)^2 * hbar^2 / (2m_e) < E_cut(wfc) > In this case the G vectors are a subset of the vectors used for the > density. In this case we have a sphere in reciprocal space shifted from the > origin. Depending on k you can have a different set of G vectors included > in the sphere and also their number could differ. > > In order to menage the g vectors for each k-point, you can use the arrays > ngk (number of G vectors for each k-point) and igk (index of G > corresponding to a given index of k+G; basically an index that allows you > to identify the G vectors corresponding to a given k and order them). > > For example the kinetic energy corresponding to a given k-point ik is > g2kin(1:ngk(ik)) = ( ( xk(1,ik) + g(1,igk(1:ngk(ik))) )**2 + & > ( xk(2,ik) + g(2,igk(1:ngk(ik))) )**2 + & > ( xk(3,ik) + g(3,igk(1:ngk(ik))) )**2 ) * tpiba2 > where tpiba2 = (2\pi/a)^2 > > There is only one FFT for the wavefunctions so the grid does not depend on > the k-points; however, for a given wavefunction, only the components > corresponding to a G vector that satisfy (G+k)^2 * hbar^2 / (2m_e) < > E_cut(wfc) are different from 0 > > Best, > Dario > > > > > > > On Thu, May 12, 2016 at 1:38 PM, Ryky Nelson <[email protected]> > wrote: > >> Hello QE users and developers, >> >> I'm trying to figure out how G vectors in PWscf are selected to represent >> the corresponding wfcs. Could someone tell me if the following is the only >> criterion used to determine G vectors? >> >> abs(G+k)^2 * hbar^2 / (2m_e) < E_cut >> >> and does the code basically start from the origin (0,0,0) and scan >> through all grid coordinates (positive and negative) and check if the grid >> agrees with the above criterion? Also, does the number of G vectors (for >> each k) have relation to the FFT dimensions? >> >> Thank you! >> >> Ryky Nelson >> Institut f?r Anorganische Chemie >> RWTH Aachen University >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160513/b1dd4938/attachment-0001.html ------------------------------ Message: 20 Date: Fri, 13 May 2016 09:00:08 +0000 From: Roberto Gaspari <[email protected]> Subject: [Pw_forum] epsilon.f90 skips transitions involving similarly occupied states To: "[email protected]" <[email protected]> Message-ID: <[email protected]> Content-Type: text/plain; charset="iso-8859-1" Dear pwscf community, I was reading through the epsilon.f90 code and I noticed that (5.2.1 version) at line 420 we have the following condition IF (abs(focc(iband2,ik)-focc(iband1,ik))< 1e-3) CYCLE this basically means that the contribution to the dielectric function due to the transitions between iband2 and iband1 is neglected if the two states have nearly the same occupation. I removed this condition and noticed that, in some test case, states close to the Fermi level and closely spaced in energy would otherwise contribute a huge amount. This seems to be due to the fact that the denominator of eq. 10 ( epsilon.x manual ) becomes close to zero. I would like to ask experts of pwscf and epsilon.x, in particular, if the CYCLE condition was introduced for any specific physical or numerical reason and why it is safe to proceed this way. Thank you very much for your attention and have a nice day. Roberto Gaspari Ph.D. Compunet-Istituto Italiano di Tecnologia -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160513/1e34ab6e/attachment-0001.html ------------------------------ Message: 21 Date: Fri, 13 May 2016 11:37:49 +0200 From: Paolo Giannozzi <[email protected]> Subject: Re: [Pw_forum] epsilon.f90 skips transitions involving similarly occupied states To: PWSCF Forum <[email protected]> Message-ID: <CAPMgbCt2SmC=yzpv2jsuyhwbwmhrhv193oq02nxo4+brfpi...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" On Fri, May 13, 2016 at 11:00 AM, Roberto Gaspari <[email protected]> wrote: > > I would like to ask experts of pwscf and epsilon.x, in particular, if the > CYCLE condition was introduced for any specific physical [...] reason > the difference between occupation numbers appears in the definition of the dielectric function, for rather obvious reasons (prevents transitions from a filled state to another filled state, or from an empty state to another empty state). Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160513/e02cee46/attachment-0001.html ------------------------------ Message: 22 Date: Fri, 13 May 2016 11:48:45 +0200 (CEST) From: Andrea Ferretti <[email protected]> Subject: Re: [Pw_forum] epsilon.f90 skips transitions involving similarly occupied states To: PWSCF Forum <[email protected]> Message-ID: <alpine.DEB.2.10.1605131145330.31217@potzie> Content-Type: text/plain; charset="iso-8859-1" Dear Roberto, please note that some bug fixes and other minor changes have been recently (past few months) included in espilon. I would then recommend to refer to espresso-5.4.0 for both discussions and actual runs take care Andrea > I was reading through the epsilon.f90 code and I noticed that (5.2.1 version) > at > line 420 we have the following condition > > IF (abs(focc(iband2,ik)-focc(iband1,ik))< 1e-3) CYCLE > > this basically means that the contribution? to the dielectric function due to > the transitions between > iband2 and iband1 is neglected if the two states have nearly the same > occupation. I removed this > condition and noticed that, in some test case, states close to the Fermi > level and closely spaced in energy would otherwise > contribute a huge amount. This seems to be due to the fact that the > denominator of eq. 10 ( epsilon.x manual ) becomes close > to zero. > > I would like to ask experts of pwscf and epsilon.x, in particular, if the > CYCLE condition was introduced for any specific > physical or numerical reason and why it is safe to proceed this way. > > Thank you very much for your attention and have a nice day. > > Roberto Gaspari > Ph.D. > Compunet-Istituto Italiano di Tecnologia > > > > -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http://www.nano.cnr.it ------------------------------ _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 106, Issue 13 ***************************************** _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
