Re: [QE-users] k-resolved pdos
Dear Mina, The k-resolved projection is required if you need to calculate the fatbands, but for DOS it's not really handy. Either you launch again projwfc with kresolveddos=.false. , or you write a script that sum all contributions coming from the same k-point. However, I suggest to run a new calculation because the output of your projwfc has been obtained after a bandstructure calculation. As a consequence, the k-points are arranged along a path instead of forming a regular mesh, which is what you need for your DOS to be meaningful. In summary, if I were you, I would run a new NSCF calculation with the proper parameters of the dos (tetrahedron method for the occupation, number of bands, whatever...) paying attention in putting disc_io = 'medium' or 'low' at least. Then run a projwfc with the same prefix and outdir as the NSCF calculation, and the variables filpdos = 'pdos' and filproj = 'proj'. The default of kresolveddos is .false., so you don't have to bother with that. Most likely, the output will still require some additional post-processing from your side to be plottable in a convenient way, but at least you will start with a meaningful sampling of the Brillouin Zone. Hope my advise has been useful. Cheers Le 2023-12-06 07:37, Mina Hemati via users a écrit : Dear QE users i have done k-resolved dos calculations in order to do projected band structure. now i have some k.pdos_atm#X_wfc outputs of projwfc.x. These output are different from pdos. i want to plot them by xmgrace. Could you please guide me to plot these k.pdos file with xmgrace? Best regards Mina ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu [1]) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Sponza Chargé de Recherche au CNRS Laboratoire d'étude de microstructures (LEM), CNRS-ONERA 29 Avenue de la division Leclerc, 92322 Châtillon Tel: +33146734464 Links: -- [1] http://www.max-centre.eu___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Projected band structure
Dear Mina, The first thing to do is to make a bandstructure calculation as usual, being careful that the disk_io variable is at least set to its default value 'medium' (probably 'low' will work too, but I haven't tried). In fact you need QE to access wavefunctions for the projection. Once the band structure calculation is over, you post-process the output with projwfc.x. The outdir and prefix variables must be set as in the previous calculation in order to access the wavefunctions. Pay attention in setting the variable kresolvedddos = .TRUE. You may play with the other parameters. I usually set ngauss = 0 degauss = 0.036748 DeltaE = 0.01 and that's it. At the end of the projwfc.x run, basically you have all the information. Then it's just a matter of rearranging the data. You can use the script 'projwfc_to_bands.awk' that you can find here : https://gitlab.com/QEF/q-e/-/tree/develop/PP/examples/projected_bands_example . Personally I find handy to use a home-made python script that wraps the .awk and re-writes the output in a more convenient way for me. I'm not sure I can append it to this response. In case you want it, just contact me privately. Hope that has been useful. Best regards -- Dr. Lorenzo Sponza Chargé de Recherche au CNRS Laboratoire d'étude de microstructures (LEM), CNRS-ONERA 29 Avenue de la division Leclerc, 92322 Châtillon Tel: +33146734464 Le 2023-12-01 06:23, Mina Hemati via users a écrit : Dear all I would like to calculate projected band structure. could you please guide me regarding this? Best regards Mina PHD of solid state physics Iran University of science and technology. ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu [1]) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users Links: -- [1] http://www.max-centre.eu___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Missing empty state in SCF calculation
Dear everyone, Thanks for all the suggestions you gave me. Indeed Stefano's suggestion solves the issue. If I put "startingwfc = 'random' " the diagonalization finds the right bottom conduction even with only one empty state, irrespectively of the algorithm used (CG or Davidson). Instead, If I use the default startingwfc, none of the two diagonalization methods catch the right bottom conduction and I need to increase the number of empty states to find it. How Paolo said, that's not a big deal as long as I need the density, but I was intrigued by this unexpected behaviour and I would like to understand what's happening. Best regards Le 2023-09-01 20:21, Stefano Baroni a écrit : You may want to try to randomize the LUMO molecular orbital. SB ___ Stefano Baroni, Trieste -- http://stefano.baroni.me On 1 Sep 2023, at 19:51, Paolo Giannozzi wrote: On 01/09/2023 18:17, Lorenzo Sponza wrote: Dear Paolo, thanks for the answer. I made a check running the same two calculations using the CG diagonalization scheme instead of Davidson. The issue persists. May I send you the input files ? not a good idea, because I don't think it is a bug and don't have a solution at hand. You may open an issue on gitlab, though. Paolo Best Le 2023-09-01 16:49, Paolo Giannozzi a écrit : Iterative diagonalization may occasionally miss one or a few states if the starting manifold does not contain enough components of the missing states. As long as you do not miss any states in the occupied manifold, not a big deal for the ground-state calculation (but not for the band gap, of course) Paolo On 9/1/23 16:41, Lorenzo Sponza wrote: You don't often get email from lorenzo.spo...@onera.fr. Learn why this is important <https://aka.ms/LearnAboutSenderIdentification> Dear all, I encounter an issue I did not expect and I would like to know why it happens and how I am suppose to handle it. I'm running an SCF calculation of a gapped system (occupations = 'fixed'). If I include a large number of empty bands, these are the energies in Gamma: -4.8200-4.3169-0.9586-0.5478-0.5196-0.4977-0.0537 0.0095 with occupations 1. 1. 0. 0. 0. 0. 0. 0. Instead, if I include only one empty band the result is -4.8200-4.3169-0.5477 with occupations 1. 1. 0. It's like in if the latter case I was missing the state at -0.9586 eV. How it happens ? I'm rising this issue because I'm checking the gapwidth of a series of similar systems. I actually thought that it was safe to run simple SCF calculations with 1 empty state, but I realise that results are possibly wrong. Shall I mandatorily rely on NSCF calculations or I'm making a mistake somewhere ? Best regards -- Dr. Lorenzo Sponza Chargé de Recherche au CNRS Laboratoire d'étude de microstructures (LEM), CNRS-ONERA 29 Avenue de la division Leclerc, 92322 Châtillon Tel: +33146734464 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Sponza Chargé de Recherche au CNRS Laboratoire d'étude de microstructures (LEM), CNRS-ONERA 29 Avenue de la division Leclerc, 92322 Châtillon Tel: +33146734464 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Sponza Chargé de Recherche au CNRS Laboratoi
Re: [QE-users] Missing empty state in SCF calculation
Dear Paolo, thanks for the answer. I made a check running the same two calculations using the CG diagonalization scheme instead of Davidson. The issue persists. May I send you the input files ? Best Le 2023-09-01 16:49, Paolo Giannozzi a écrit : Iterative diagonalization may occasionally miss one or a few states if the starting manifold does not contain enough components of the missing states. As long as you do not miss any states in the occupied manifold, not a big deal for the ground-state calculation (but not for the band gap, of course) Paolo On 9/1/23 16:41, Lorenzo Sponza wrote: You don't often get email from lorenzo.spo...@onera.fr. Learn why this is important <https://aka.ms/LearnAboutSenderIdentification> Dear all, I encounter an issue I did not expect and I would like to know why it happens and how I am suppose to handle it. I'm running an SCF calculation of a gapped system (occupations = 'fixed'). If I include a large number of empty bands, these are the energies in Gamma: -4.8200-4.3169-0.9586-0.5478-0.5196-0.4977-0.0537 0.0095 with occupations 1. 1. 0. 0. 0. 0. 0. 0. Instead, if I include only one empty band the result is -4.8200-4.3169-0.5477 with occupations 1. 1. 0. It's like in if the latter case I was missing the state at -0.9586 eV. How it happens ? I'm rising this issue because I'm checking the gapwidth of a series of similar systems. I actually thought that it was safe to run simple SCF calculations with 1 empty state, but I realise that results are possibly wrong. Shall I mandatorily rely on NSCF calculations or I'm making a mistake somewhere ? Best regards -- Dr. Lorenzo Sponza Chargé de Recherche au CNRS Laboratoire d'étude de microstructures (LEM), CNRS-ONERA 29 Avenue de la division Leclerc, 92322 Châtillon Tel: +33146734464 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Sponza Chargé de Recherche au CNRS Laboratoire d'étude de microstructures (LEM), CNRS-ONERA 29 Avenue de la division Leclerc, 92322 Châtillon Tel: +33146734464 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Missing empty state in SCF calculation
Dear all, I encounter an issue I did not expect and I would like to know why it happens and how I am suppose to handle it. I'm running an SCF calculation of a gapped system (occupations = 'fixed'). If I include a large number of empty bands, these are the energies in Gamma: -4.8200 -4.3169 -0.9586 -0.5478 -0.5196 -0.4977 -0.0537 0.0095 with occupations 1. 1. 0. 0. 0. 0. 0. 0. Instead, if I include only one empty band the result is -4.8200 -4.3169 -0.5477 with occupations 1. 1. 0. It's like in if the latter case I was missing the state at -0.9586 eV. How it happens ? I'm rising this issue because I'm checking the gapwidth of a series of similar systems. I actually thought that it was safe to run simple SCF calculations with 1 empty state, but I realise that results are possibly wrong. Shall I mandatorily rely on NSCF calculations or I'm making a mistake somewhere ? Best regards -- Dr. Lorenzo Sponza Chargé de Recherche au CNRS Laboratoire d'étude de microstructures (LEM), CNRS-ONERA 29 Avenue de la division Leclerc, 92322 Châtillon Tel: +33146734464___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Tricky questions on the fake k-points method to get bandstructure with hybrids
Hello everybody, I know that the subject of calculating a bandstructure with hybrid potentials has been addressed already many times in the mailing list, but I couldn't found the answers to my questions. I'm using QE 7.0 and, among the existing methods mentioned elsewhere, I want to rely on the so called 'fake k-points' approach. The procedure is globally clear to me: one first runs a SCF calculation on a regular grid, then runs a second SCF calculation with the hybrid potential of choice and an explicit list of k-points which includes the irreducible k-points with their associated weight plus those in the bandpath with a vanishing weight. The rest is basically just a matter of post-processing the output. 1/ What exactly is the first SCF calculation needed for? Is any of its output (density, wavefunctions, etc...) used by the subsequent hybrid calculation, or the only useful information is the list of irreducible k-points and their weights? In other words, if I get the correct list of k-points (grid, paths and weights) from an external source, can I just run directly the hybrid calculation with no preliminary step? 2/ I noticed that if I put the weight of the k-points in the bandpath exactly equal to 0, then their energies are not consistent with the rest of the calculation and their occupation is vanishing for all bands (see below the example). I have the impression that this is also the case if one uses the 'ADDITIONAL_K_POINTS' card. Instead, by putting a very low weight (0.001), I found no error. Why this? Is setting the weight = 0.0 really the right way to proceed? Let me give an example of this to be clearer. I calculate the bandstructure of Si along a path passing through Gamma. Also the regular k-point mesh contains Gamma though. So, the Gamma point appears twice in the list of k-points specified in the hybrid calculation: once with a finite weight in the regular grid, and once with weight = 0.0 along the bandpath. Here below is the output of the hybrid calculation associated to the two occurrences. Notice that the energies are different although it is the same k-point in the same calculation, and the occupation is 0 in the second occurrence. :: THE GRID OCCURRENCE WITH WEIGHT = 0.002 :: k = 0. 0. 0. ( 749 PWs) bands (ev): -7.0330 5.0739 5.0739 5.0739 9.7109 9.7109 9.7109 10.665214.8522 14.8522 occupation numbers 1. 1. 1. 1. 0. 0. 0. 0. 0. 0. :: THE PATH OCCURRENCE WITH WEIGHT = 0.000 :: k = 0. 0. 0. ( 749 PWs) bands (ev): -4.6222 7.5761 7.5761 7.5761 10.5198 10.5198 10.5198 11.601915.2911 15.6844 occupation numbers 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 3/ In some hybrid calculations one has to set the variables nxq# > 1 to get accurate results. In this case, prescriptions are to add the k-points of the bandpath plus all the relevant k+q points. Where do I find them? How can I get them? How I can I get the very q-point grid used by the code? Many thanks for your answers, help, tricks and suggestions. Cheers -- Dr. Lorenzo Sponza Chargé de Recherche au CNRS Laboratoire d'étude de microstructures (LEM), CNRS-ONERA 29 Avenue de la division Leclerc, 92322 Châtillon Tel: +33146734464___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
