[Pw_forum] Questions about the DFPT review paper
Dear all, I do not understand why the two highlighted places in the attached DFPT review paper are correct. I repeat my questions here: 1. Why the contributions from valence bands cancel each other? 2. Why the left side of Eq.25 has a null eigenvalue? Thank you! Andy -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121024/86586156/attachment-0001.html -- next part -- A non-text attachment was scrubbed... Name: RMP_questions.pdf Type: application/pdf Size: 56377 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121024/86586156/attachment-0001.pdf
[Pw_forum] Pseudopotentials for Praseodymium
To All: Off and on for several years, I've searched for Pr pseudopotentials that are compatible with the UPF format used throughout most of the periodic table as contained within the Quantum-Espresso website.or elsewhere! I've searched the Vanderbilt, Cornell and Davis sites without success. Actually, I've only found four altogether by "googling around," and none of them are compatible with QE (that is, they don't work). 59pr.13.hgh 59pr.pspnc Pr_HSCV_LDA-1.0.xml Pr_HSCV_PBE-1.0.xml So. Any advice from the QE community? Can any of the above four be "re-engineered" to be compatible? I know Pr is full of d and f electrons, but I'm looking for specifically for something that will be "reasonable" to use, say, for Pr3+, as in Pr2O3. Should I have to "roll my own" using the generation tools contained within the QE package, any advice as to how to proceed? Thanks, Paul Grant W2AGZ Technologies -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121024/a2a2b1c6/attachment.html
[Pw_forum] calculate equation of state in Quantum Espresso
Dear all, I want to calculate equation of state (E-V curve) with Quantum Espresso. What is the procedure to do so ? I think to calculate the total energy of different lattice parameters and then fit to analytic equation of state. 1. Do I additionally to compressing (setting smaller and smaller values for lattice parameter) need to calculate energy for lattice parameters larger than equilibrium ? 2. If yes, then what sense does expanding the unit cell mean regarding to experiment ? Or is it done just to improve the statistics of the fit ? 3. Do I have to do relax or vc-relax runs to optimize atomic positions at each lattice parameter ? Thanks for you kind help, David -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121024/7fedd988/attachment.html
[Pw_forum] CIF to PWSCF
Hi, I'm new to pwscf and I'm trying to find the relaxed co-ordinates for an Iron crystal. I've been trying to set up the initial crystal from a cif file. Is there a way to convert from cif to the pwscf format? Thanks Ben
[Pw_forum] average.x
Dear All, Hi. I am trying to find the planar charge density. I use "average.x" to get it. I use the parallel machine with 8 processors. However, when I run the average.x, the following sentences are the only things that I get in the output, and it seems that the machine gets stuck in a loop for ever! Parallel version (MPI), running on 8 processors R & G space division: proc/pool =8 Reading header from file 123.dat Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input. I was wondering whether anybody have faced a similar problem. I appreciate your help. P. Shok -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121024/498a0597/attachment.html
[Pw_forum] New espresso-5.0.1-GPU (build2) available for download
Dear QE users, a new build of the GPU-accelerated Quantum ESPRESSO version 5.0.1 (build2) is available for download. This new build includes few improvements: - update of all CUDA kernels in order to get 10%~15% more performance running new TESLA K10/K20 cards using CUDA 5 - phiGEMM 1.9.9 - MAGMA now compile and works on CRAY XK6 systems (using PGI + ACML 4.4.0) - the recently introduced ELPA library, very useful for large parallel gamma point calculations (plus, by manually adding "-D__ELPA_PHIGEMM" to DFLAGS in the make.sys, it is possible to couple ELPA and phiGEMM) PWscf and NEB are the two code accelerated. The package is available here: http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView_id=119 Details are reported in the README.GPU file. Please send comments, feedbacks and bugs directly to q-e-gpgpu at qe-forge.org Happy computing! Filippo -- Mr. Filippo SPIGA, M.Sc. http://filippospiga.me ~ skype: filippo.spiga ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121024/558af042/attachment.html
[Pw_forum] XSpectra hybrid functional
rather meaningful, perhaps by chance...:-) I can only suppose part of the reason: the screening of core holes in molecules is strongly affected by electronic correlation problems, more than in the case of semiconductors or insulators. For example, if you try to estimate XPS lines of molecules by using GGA and a full core hole tecnique you find horribly large differences with respect to measurements. I've found instead errors as large as 0.1 eV on XPS lines by using B3LYP and full core holes. I've obtained some interesting density plots of the above screening in pyrimidines, which have been published here. J. Phys. Chem. A 2009, 113, 13593?13600 In this case, nothing is "empirical" in the calculation. At the same time, I've calculated quite good NEXAFS spectra by using the B3LYP charge density and a half core hole technique, as reported in the attached image. If I do not use a core hole, thus neglecting final state effects, I obtain poor spectra. It is, admittedly, a more "empirical" use of the code, not really justified. We (chemists using QE...) would like to have fully justified quantum spectroscopy tools, including also turbo_lanczos, with EXX kernels, but we rely on you... In the meanwhile, ci arrangiamo. All the best Giuseppe On Wednesday 24 October 2012 14:06:05 Matteo Calandra wrote: > Le 24/10/12 12:00, pw_forum-request at pwscf.org a ?crit : > >It is possible indeed, in the sense that the XSPECTRA code does not stop > >complaining if you perform the calculation starting from an electronic > >density calculated by using hybrid functionals (or DFT+U). But the > >XSPECTRA code has not a calculation kernel including EXX terms, as just > >pointed out > > >by Matteo Calandra. Thus: > Not exactly. In the case of DFT+U, the lanczos is performed, as it must > be, with the > U term included in the hamiltonian. So the Hamiltonian H used in > XSpectra to perform > H|psi> is the same used to generate the charge density. > This is of course what must be done. So everything is consistent with > DFT+U. > > If you take the charge density calculated with hybrids and calculate the > H|psi> > without hybrid I do not think that the result is very meaningful... > > M. -- - 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: -- next part -- A non-text attachment was scrubbed... Name: NEXAFS-pyrimidine-Mattioli-vs-JCP133p034302.jpg Type: image/jpeg Size: 58884 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121024/a1cf7326/attachment-0001.jpg
[Pw_forum] XSpectra hybrid functional
Le 24/10/12 12:00, pw_forum-request at pwscf.org a ?crit : >It is possible indeed, in the sense that the XSPECTRA code does not stop >complaining if you perform >the calculation starting from an electronic density calculated by using hybrid >functionals (or >DFT+U). But the XSPECTRA code has not a calculation kernel including EXX >terms, as just pointed out >by Matteo Calandra. Thus: Not exactly. In the case of DFT+U, the lanczos is performed, as it must be, with the U term included in the hamiltonian. So the Hamiltonian H used in XSpectra to perform H|psi> is the same used to generate the charge density. This is of course what must be done. So everything is consistent with DFT+U. If you take the charge density calculated with hybrids and calculate the H|psi> without hybrid I do not think that the result is very meaningful... M. -- * * * * Matteo Calandra, Directeur de Recherche (DR2) Institut de Min?ralogie et de Physique des Milieux Condens?s de Paris Universit? Pierre et Marie Curie, tour 23, 3eme etage, case 115 4 Place Jussieu, 75252 Paris Cedex 05 France Tel: +33-1-44 27 52 16 Fax: +33-1-44 27 37 85 http://www.impmc.jussieu.fr/~calandra
[Pw_forum] Problem running NEB
> example 17 is no longer there in the svn version. > The example for NEB is in NEB/examples/example01 > Does it have the same problem? Paolo, Thank you for the prompt answer. Identical behaviour with: $QE_HOME/NEB/examples/example01/run_example Giovanni
[Pw_forum] Pw_forum Digest, Vol 64, Issue 59
Dear Pro.Baroni Pwcond
[Pw_forum] Problem running NEB
On Oct 24, 2012, at 11:26 , Giovanni La Penna wrote: > I am trying to run example17, a simple NEB calculation > [...] QE version: SVN download (03/10/2012) example 17 is no longer there in the svn version. The example for NEB is in NEB/examples/example01 Does it have the same problem? 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] Problem running NEB
Dear all, I am trying to run example17, a simple NEB calculation. The command line is: mpirun -np 20 $QE_HOME/bin/neb.x -nimage 10 -input neb.in where neb.in is whatever piece in the $QE_HOME/examples/example17/run_example script. The result is: forrtl: severe (151): allocatable array is already allocated (one for each parallel task, different flavours for different Intel compilers). This happens for many combinations of number of tasks and images. Also with no nimage. QE version: SVN download (03/10/2012) Architecture: Intel-clusters, many different types Compiler: different intel versions (9.1-12.0) Thank you for any indications, Giovanni Giovanni La Penna - National research council (Cnr) Institute for chemistry of organo-metallic compounds (Iccom) via Madonna del Piano 10, I-50019 Sesto Fiorentino, Firenze, Italy tel.: +39 055 522-5264, fax: +39 055 522-5203 e-mail: glapenna at iccom.cnr.it - http://www.iccom.cnr.it/lapenna skype: giovannilapenna
[Pw_forum] Questions regarding the K-points for an SCF calculation includes two different crystal structure
Dear Dr. Baroni, I think I got it now. As long as I build a super cell that contain the interfaces, doesn't matter how many crystal structures are there in that super cell, the K-points will be sampled according to that super cell. Is that correct? Thank you very much! Regards, Tram On Wed, Oct 24, 2012 at 12:39 AM, Stefano Baroni wrote: > The very concept if "k-point sampling" applies to periodic systems. > Interfaces, by definition, break translational invariance. If you want to > study them with periodic models (only choice with QE) you have to build > such a model first, i.e. you have to define a suitable supercell. SB - SISSA > > -- > Stefano Baroni, Trieste -- swift message written and sent on the go > > On 23/ott/2012, at 21:18, Tram Bui wrote: > > Dear QE Users, > > I'm currently running into this issue and I wonder how the k-points > can be chosen for a simple total energy calculation of a system includes an > interface between two different crystal structures such as hexagonal cubic > structure and simple cubic structure. Would anyone please give me some > suggestions? > > Regards, > > Tram Bui > > M.S. Materials Science & Engineering > trambui at u.boisestate.edu > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu ------ next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121024/b7f63a21/attachment-0001.html
[Pw_forum] XSpectra hybrid functional
Dear Felix > Did you also try XANES > of solid state materials? I don't. > it was not possible to do XANES with hybrid functionals at that > time It is possible indeed, in the sense that the XSPECTRA code does not stop complaining if you perform the calculation starting from an electronic density calculated by using hybrid functionals (or DFT+U). But the XSPECTRA code has not a calculation kernel including EXX terms, as just pointed out by Matteo Calandra. Thus: 1) if you have good reasons to perform hybrid scf calculations you may also try to perform XSPECTRA calculations on the top. 2) check the results, as usual... 3) do not reply to the forum digest... I've seen your message only by chance! HTH Giuseppe On Tuesday 23 October 2012 23:10:35 Matteo Calandra wrote: > >Dear All, > > > >I am interested in using XSpectra in QE to do some hybrid > > > >functional XANES calculations. Some hybrid functionals such as B3LYP, HSE, > >and PBE0 have been implemented in QE and I am wondering if these > >functionals can be used to do XANES calculations? Thanks. > > Currently hybrid funtionals are not implemented. I planned to do it as soon > as I have time (and I do not have a lot of time, unfortunately). > > M. -- - 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] Landauer approach
On 23/10/2012 12:50, Amir hosseini wrote: > Dear Espresso team > > I have queston about Landauer approach. > > How to use Density-Functional Theory (ground-state) in the Landauer approach? > > Thank you very much, best regards > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > Ciao Amier, Wannier90 (www.wannier.org) has a substantial module for Landauer conductance calculations - instructions are in the manual, and there will be a tutorial at ICTP the week after Total Energy - it's interfaced with Quantum ESPRESSO and most other electronic-structure codes around. Nano TCAD ViDES ( http://vides.nanotcad.com/vides/ ) has been recently interfaced with Wannier90 - not sure if the interface is already distributed, but you could always ask the authors. nicola -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
[Pw_forum] band structure in noncollinear calculation
Thank you, Dr. Baroni. On Wed, Oct 24, 2012 at 2:26 AM, Stefano Baroni wrote: > The concept of "majority/minority" spin is ill defined in a non-collinear > structure, because different spin components do not commute with each > other. SB > > -- > Stefano Baroni, Trieste -- swift message written and sent on the go > > On 22/ott/2012, at 18:18, Peng Chen wrote: > > Dear All, > > I did noncollinear GGA calculation. In the material, some spins align in x > axis and some align in y axis, but the whole system is still an AFM. In the > band structure result which is attached, the bands start to split in the > s->gamma path. I am not quite understand this result because I expect to > see the degenerate majority/minority bands. Moreover, how can I separate > majority/minority bands in the noncollinear case? Thank you in advance > for any help you can provide. > > -- > Best Regards. > Peng > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Best Regards. Peng -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121024/23c143df/attachment.html
[Pw_forum] Questions regarding the K-points for an SCF calculation includes two different crystal structure
The very concept if "k-point sampling" applies to periodic systems. Interfaces, by definition, break translational invariance. If you want to study them with periodic models (only choice with QE) you have to build such a model first, i.e. you have to define a suitable supercell. SB - SISSA -- Stefano Baroni, Trieste -- swift message written and sent on the go On 23/ott/2012, at 21:18, Tram Bui wrote: > Dear QE Users, > > I'm currently running into this issue and I wonder how the k-points can > be chosen for a simple total energy calculation of a system includes an > interface between two different crystal structures such as hexagonal cubic > structure and simple cubic structure. Would anyone please give me some > suggestions? > > Regards, > > Tram Bui > > M.S. Materials Science & Engineering > trambui at u.boisestate.edu > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121024/e39d8e9a/attachment.html
[Pw_forum] Landauer approach
pwcond or want ... SB -- Stefano Baroni, Trieste -- swift message written and sent on the go On 23/ott/2012, at 12:50, Amir hosseini wrote: > Dear Espresso team > > I have queston about Landauer approach. > > How to use Density-Functional Theory (ground-state) in the Landauer approach? > > Thank you very much, best regards > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Projected DOS in noncollinear calculation
See the answer to a (almost) same question that you already asked ... SB - SISSA -- Stefano Baroni, Trieste -- swift message written and sent on the go On 23/ott/2012, at 04:42, Peng Chen wrote: > Dear All, > > In the noncollinear PDOS results, I guess the spin up/down refers to the z > axis. In my system, some spins of the Ni atoms are along x or y axis, so > the up and down PDOS of one Ni atom are the same. I am wondering if I can get > the majority/minority PDOS of Ni along x or y axis? Any suggestions are > appreciated! > > > > > -- > Best Regards. > Peng > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] band structure in noncollinear calculation
The concept of "majority/minority" spin is ill defined in a non-collinear structure, because different spin components do not commute with each other. SB -- Stefano Baroni, Trieste -- swift message written and sent on the go On 22/ott/2012, at 18:18, Peng Chen wrote: > Dear All, > > I did noncollinear GGA calculation. In the material, some spins align in x > axis and some align in y axis, but the whole system is still an AFM. In the > band structure result which is attached, the bands start to split in the > s->gamma path. I am not quite understand this result because I expect to see > the degenerate majority/minority bands. Moreover, how can I separate > majority/minority bands in the noncollinear case? Thank you in advance for > any help you can provide. > > -- > Best Regards. > Peng > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121024/11c24013/attachment.html
[Pw_forum] SCF convergence test - iteration
and it was "bash" ... SB - SISSA -- Stefano Baroni, Trieste -- swift message written and sent on the go On 22/ott/2012, at 12:11, Layla Martin-Samos wrote: > You miss a "done" after the last EOF for closing the for loop. > > cheers > > Layla > > 2012/10/22 Ker Park > Hello all, > > I am new to quantum espresso. I am trying to do the scf convergence test > (ecutwfc) with silicon. > I was able to run an scf calculation with a single 'ecutwfc', but I want the > calculation with multiple 'ecutwfc's > using iteration method (for-loop) to save me the trouble of running each > calculation one by one. > > Below is the input file that I used, but I've got an error saying "ecutwfc > value is out of range" > I don't think my cutoff energy was out of range but a syntax error. > I executed the simulation with a command "~/pw.x < si.scf.in > si.scf.out" > > > ! This code does the convergence test > > for CUTOFF in 15 20 > do > cat >> conv$CUTOFF.in << EOF > > > calculation='scf' > restart_mode='from_scratch', > !pseudo_dir='directory where pseudopotentials are stored/', > !outdir='directory where large files are written/' > pseudo_dir='./', > outdir='./tmp' > prefix='PH', > / > > ibrav=2, celldm(1)=10.20, nat=2, ntyp=1, > ecutwfc =$CUTOFF > / > > conv_thr = 1.0d-8 > mixing_beta = 0.7 > / > ATOMIC_SPECIES > Si 28.0855 Si.pz-vbc.UPF > ATOMIC_POSITIONS > Si 0.00 0.00 0.00 > Si 0.25 0.25 0.25 > K_POINTS >10 > 0.125 0.125 0.125 1.00 > 0.125 0.125 0.375 3.00 > 0.125 0.125 0.625 3.00 > 0.125 0.125 0.875 3.00 > 0.125 0.375 0.375 3.00 > 0.125 0.375 0.625 6.00 > 0.125 0.375 0.875 6.00 > 0.125 0.625 0.625 3.00 > 0.375 0.375 0.375 1.00 > 0.375 0.375 0.625 3.00 > > EOF > > pw.x < conv$CUTOFF.in > conv$CUTOFF.out > -- > > Any correction or example would be appreciated. > Also, based on what language has this code been written? > > Thank you. > > Best, > Ker > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121024/76bdd5ac/attachment.html
[Pw_forum] XSpectre hybrid functional
>Dear All, >I am interested in using XSpectra in QE to do some hybrid >functional XANES calculations. Some hybrid functionals such as B3LYP, HSE, >and PBE0 have been implemented in QE and I am wondering if these >functionals can be used to do XANES calculations? Thanks. Currently hybrid funtionals are not implemented. I planned to do it as soon as I have time (and I do not have a lot of time, unfortunately). M. -- * * * * Matteo Calandra, Directeur de Recherche (DR2) Institut de Min?ralogie et de Physique des Milieux Condens?s de Paris Universit? Pierre et Marie Curie, tour 23, 3eme etage, case 115 4 Place Jussieu, 75252 Paris Cedex 05 France Tel: +33-1-44 27 52 16 Fax: +33-1-44 27 37 85 http://www.impmc.jussieu.fr/~calandra
[Pw_forum] xspectra - forrtl: severe (43)
Le 23/10/12 10:48, pw_forum-request at pwscf.org a ?crit : > Dear QE Users, > I started to work with ?xspectra.x? sub-program. After compilation of > ?xspectra? subroutine, I tested accuracy of the program by testing > ?Diamond and NiO? examples (with and without core-hole effect). I didn?t > have any errors/problems with the examples. Next, I did a test for CdO > (unit cell; without CH effect) which worked properly, with no > errors. > As a next step, I prepared test-?run? file for CdO supercell. After ?scf? > cycle the next error appeared: Dear Iraida, the code tries to read a file that is not there. Do all of your pseudos has gipaw reconstruction ? M. -- * * * * Matteo Calandra, Directeur de Recherche (DR2) Institut de Min?ralogie et de Physique des Milieux Condens?s de Paris Universit? Pierre et Marie Curie, tour 23, 3eme etage, case 115 4 Place Jussieu, 75252 Paris Cedex 05 France Tel: +33-1-44 27 52 16 Fax: +33-1-44 27 37 85 http://www.impmc.jussieu.fr/~calandra
