Re: [QE-users] SCF convergence not achieved after 100 steps
Dear Pausali, Since you are performing a relax calculation, then do either of these, (a) increase "electron_maxstep" flag (in &ELECTRONS) to 1000 from the default value (100) (b) you can restart from the end coordinates of the 100th SCF iteration with best regards Soumyadeep ------- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- On 13-03-2021 22:43, Pausali Nandi wrote: Requesting Users to kindly help me out with this On Sat, Mar 13, 2021 at 6:34 PM Pausali Nandi wrote: Dear Users, I am trying to relax the ions and cell parameters of WSe0.94Nb0.06 sample, but I am unable to get SCF convergence for the system. Kindly help me with this. I am attaching the input file along with this email. Thanks and Regards, -- Pausali Nandi M.Tech Functional Materials and Devices Department of Physics Indian Institute of Technology, Kharagpur Kharagpur, West Bengal -- Pausali Nandi M.Tech Functional Materials and Devices Department of Physics Indian Institute of Technology, Kharagpur Kharagpur, West Bengal ___ 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 ___ 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] Error in occupation factor calculation using epsilon.x
Dear All, I am getting following error in occupation factor calculation using epsilon.x of QE-6.4.1 for metals. In post-processing user guide it is recommended that to calculate occupation factor first for metallic systems. The error message and input files are, %% Error in routine epsilon (1): invalid CALCULATION = occ %% stopping ... My input files are, SCF: &control calculation='scf' restart_mode='from_scratch', pseudo_dir ='/home2/hghosh/ocean_pkt/test2/' outdir='./' prefix='LiF' verbosity='high' wf_collect = .true. tstress = .false. tprnfor = .true. / &system ibrav = 0 nat = 2 ntyp = 2 noncolin = .false. lspinorb = .false. occupations = 'smearing' smearing = 'gaussian' degauss = 0.002 nspin = 1 tot_charge = 0.0 nosym = .true. noinv = .true. ecutwfc = 100, ecutrho = 400, / &electrons conv_thr = 1.0d-10 mixing_beta = 0.7 electron_maxstep = 50 startingwfc = 'atomic+random' startingpot = 'atomic' diagonalization = 'david' / &ions / ATOMIC_SPECIES Li6.9410 03-li.lda.fhi.UPF F 18.9984 09-f.lda.fhi.UPF CELL_PARAMETERS (cubic) 0.000 3.79834923703.7983492370 3.7983492370 0.003.7983492370 3.7983492370 3.79834923700.00 ATOMIC_POSITIONS crystal Li 0.50 0.50 0.50 F 0.00 0.00 0.00 K_POINTS automatic 12 12 12 1 1 1 EPSILON: &inputpp outdir='./' prefix='LiF' calculation='occ' / &energy_grid smeartype='gauss' intersmear=1.0 intrasmear=0.5 wmax=30.0 wmin=0.0 nw=600 shift=0.0 / Please help me to overcome this error. with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ 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] Error in converting fhi2upf.x with QE-6.5 (blank output file)
Dear Sir, I do not think so, unexpected end of lies in the generated PP file (attached) with QE v6.6. Please find the error message below. How to rectify this? /home/soumyadeep/Downloads/QE/qe-6.6/upflib/upfconv.x -u 26-Fe.LDA.fhi UPF v.1 to UPF v.2 format conversion input file: 26-Fe.LDA.fhi, output file: 26-Fe.LDA.fhi.UPF2 file type is FHI .cpi or .fhi format Assuming abinit format. First line: iron, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 1 local Pseudopotential without NLCC successfully read Confirm or modify l max, l loc (read: 3 1) > 3,1 PPs in FHI format do not contain information on atomic valence (pseudo-)wavefunctions Provide the label and the occupancy for each atomic wavefunction used in the PP generation If unknown: list valence wfcts and occupancies for the atomic ground state in increasing l order: s,p,d,f Wavefunction # 1: label (e.g. 4s), occupancy > 3s,2 Wavefunction # 2: label (e.g. 4s), occupancy > 4s,2 Wavefunction # 3: label (e.g. 4s), occupancy > 3p,6 Wavefunction # 4: label (e.g. 4s), occupancy > 3d,6 Pseudopotential successfully converted WRITE_UPF_NEW Program received signal SIGBUS: Access to an undefined portion of a memory object. Backtrace for this error: #0 0x7FD47E431E08 #1 0x7FD47E430F90 #2 0x7FD47D9454AF #3 0x7FD47E50963F #4 0x7FD47E50C154 #5 0x7FD47E50CD3E #6 0x41700A in __xmltools_MOD_r2c at xmltools.f90:642 #7 0x418F92 in __xmltools_MOD_add_r_attr at xmltools.f90:214 #8 0x412F80 in write_pp_semilocal at write_upf_new.f90:482 #9 0x403F23 in MAIN__ at upfconv.f90:124 Bus error (core dumped) with many thanks and best regards Soumyadeep On 19-12-2020 23:41, Paolo Giannozzi wrote: You find UPF files for FHI pseudopotentials here: https://www.quantum-espresso.org/pseudopotentials/fhi-pp-from-abinit-web-site The 6.5 version of the converter doesn't work, for reasons I ignore, but the latest version works. Paolo On Sat, Dec 19, 2020 at 8:58 AM Soumyadeep wrote: Dear All, I am getting blank output file after converting a fhi PP to UPF format. The output file after the completion of program is blank. Please help. /home/soumyadeep/Downloads/QE/qe-6.5/upftools/fhi2upf.x 26-Fe.LDA.fhi Program FHI2UPF v.6.5 starts on 19Dec2020 at 13:13:24 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 MPI processes distributed on 1 nodes Assuming abinit format. First line: iron, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 1 local Pseudopotential without NLCC successfully read Confirm or modify l max, l loc (read: 3 1) > 3,1 PPs in FHI format do not contain information on atomic valence (pseudo-)wavefunctions Provide the label and the occupancy for each atomic wavefunction used in the PP generation If unknown: list valence wfcts and occupancies for the atomic ground state in increasing l order: s,p,d,f Wavefunction # 1: label (e.g. 4s), occupancy > 3s,2 Wavefunction # 2: label (e.g. 4s), occupancy > 4s,2 Wavefunction # 3: label (e.g. 4s), occupancy > 3p,6 Wavefunction # 4: label (e.g. 4s), occupancy > 3d,6 Pseudopotential successfully converted Output PP file in UPF format :26-Fe.LDA.fhi.UPF Pseudopotential successfully written Please review the content of the PP_INFO fields *** Please TEST BEFORE USING !!! *** FHI2UPF : 0.00s CPU 1m23.70s WALL This run was terminated on: 13:14:48 19Dec2020 =--= JOB DONE. =------= with many thanks best regards Soumyadeep ------- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in ---___ 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 -- 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 Links: -- [1] http://www.max-centre.eu ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) u
[QE-users] Error in converting fhi2upf.x with QE-6.5 (blank output file)
Dear All, I am getting blank output file after converting a fhi PP to UPF format. The output file after the completion of program is blank. Please help. /home/soumyadeep/Downloads/QE/qe-6.5/upftools/fhi2upf.x 26-Fe.LDA.fhi Program FHI2UPF v.6.5 starts on 19Dec2020 at 13:13:24 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 MPI processes distributed on 1 nodes Assuming abinit format. First line: iron, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 1 local Pseudopotential without NLCC successfully read Confirm or modify l max, l loc (read: 3 1) > 3,1 PPs in FHI format do not contain information on atomic valence (pseudo-)wavefunctions Provide the label and the occupancy for each atomic wavefunction used in the PP generation If unknown: list valence wfcts and occupancies for the atomic ground state in increasing l order: s,p,d,f Wavefunction # 1: label (e.g. 4s), occupancy > 3s,2 Wavefunction # 2: label (e.g. 4s), occupancy > 4s,2 Wavefunction # 3: label (e.g. 4s), occupancy > 3p,6 Wavefunction # 4: label (e.g. 4s), occupancy > 3d,6 Pseudopotential successfully converted Output PP file in UPF format :26-Fe.LDA.fhi.UPF Pseudopotential successfully written Please review the content of the PP_INFO fields *** Please TEST BEFORE USING !!! *** FHI2UPF : 0.00s CPU 1m23.70s WALL This run was terminated on: 13:14:48 19Dec2020 =--= JOB DONE. =--= with many thanks best regards Soumyadeep ------- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- 26-Fe.LDA.fhi.UPF Description: XML document ___ 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] Error in VCA with QE v6.6 (virtual_v2.x)
Dear All, I am getting an error when performing VCA using virtual_v2.x for QE v6.6 (~qe-6.6/upflib/virtual_v2.x). The error message is, Fortran runtime error: Attempting to allocate already allocated variable 'upf_vca' But VCA works successfully when using virtual_v2.x for QE v6.5 (~qe-6.5/upftools/virtual_v2.x). Both the output files are attached for your reference. Kindly suggest the solution. with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in ---soumyadeep@soumyadeep-HP:~/Downloads/QE/Pseudo/VCA$ /home/soumyadeep/Downloads/QE/qe-6.6/upflib/virtual_v2.x Generate the UPF pseudopotential for a virtual atom combining two pseudopootentials in UPF format Input PP file # 1 in UPF format > Fe.pbe-spn-rrkjus_psl.1.0.0.UPF file type is UPF v.2 Input PP file # 2 in UPF format > Cu.pbe-dn-rrkjus_psl.1.0.0.UPF file type is UPF v.2 CAUTION !!! You are mixing pseudos with different number of electrons in valence New Pseudo = x Fe.pbe-spn-rrkjus_psl.1.0.0.UPF + (1-x) Cu.pbe-dn-rrkjus_psl.1.0.0.UPF mixing parameter x [0soumyadeep@soumyadeep-HP:~/Downloads/QE/Pseudo/VCA$ /home/soumyadeep/Downloads/QE/qe-6.5/upftools/virtual_v2.x Program VIRTUAL_V2.X v.6.5 starts on 17Dec2020 at 9: 9: 1 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 MPI processes distributed on 1 nodes Generate the UPF pseudopotential for a virtual atom combining two pseudopootentials in UPF format Input PP file # 1 in UPF format > Fe.pbe-spn-rrkjus_psl.1.0.0.UPF Input PP file # 2 in UPF format > Cu.pbe-dn-rrkjus_psl.1.0.0.UPF CAUTION !!! You are mixing pseudos with different number of electrons in valence New Pseudo = x Fe.pbe-spn-rrkjus_psl.1.0.0.UPF + (1-x) Cu.pbe-dn-rrkjus_psl.1.0.0.UPF mixing parameter x [0___ 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] Error in Raman spectroscopy calculation
Dear All, I am getting following error during Raman spectroscopy calculation in QE-6.4.1, forrtl: severe (24): end-of-file during read, unit 40, file /home2/soumya/qe-6.3/TEST/122/Ba22_prim/raman/RAMAN/./122.a2Fsave Error occurs when I use electron_phonon = 'interpolated' but completed successfully when electron_phonon = 'simple'. "122.a2Fsave" file is also empty. Kindly point out my mistake? Input file is, Normal modes for Ba22 &inputph tr2_ph=1.0d-14, !Threshold for self-consistency prefix='122', verbosity="high" outdir='./' amass(1)=137.327, !Atomic mass [amu] of each atomic type amass(2)=55.845, amass(3)=74.921, fildvscf = 'dvscf', electron_phonon = 'interpolated' !method of calculation el_ph_sigma = 0.02, !spacing between double-delta smearing values el_ph_nsigma = 10 !number of double-delta smearing values epsil=.false., !must be false for metallic system !lraman=.true. !If .true. calculate non-resonant Raman coefficients trans=.true., !If .true. the phonons are computed. asr=.true. !Apply Acoustic Sum Rule to dynamical matrix fildyn='dmat-raman.Ba22' !File where the dynamical matrix is written / 0.0 0.0 0.0 !list of q-points with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ 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] Band unfolding code recommendations
Dear Pietro, Yes, that worked. Thank you very much. Eagerly waiting for the QE-6.3 or later compatible version of bandup. with best regards Soumyadeep On 23-10-2020 18:17, Pietro Delugas wrote: No the 2 formats are different. So yes you get the same error for any version from 6.3 and on. If you are using 6.3 you can still use the old format passing the –disable-xml to the configure script. Hope it helps Pietro Sent from Mail [1] for Windows 10 FROM: Soumyadeep SENT: Friday, October 23, 2020 2:38 PM TO: Quantum ESPRESSO users Forum CC: Dominik Gresch SUBJECT: Re: [QE-users] Band unfolding code recommendations D Links: -- [1] https://go.microsoft.com/fwlink/?LinkId=550986 ___ 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 ___ 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] Band unfolding code recommendations
Dear All, Does bandup compatible with QE-6.3 xml data file. I am getting similar error in both QE-6.3 & 6.5 (I renamed data-file-schema.xml --> data-file.xml), ERROR (read_qe_evc_file): Problems opening the XML data-file "/home/soumyadeep/Downloads/bandup-master/tutorial/Quantum_ESPRESSO/example_2_bulk_Si/test_soumya/BS_SC/Si.save/data-file.xml"! with many thanks and best regards Soumyadeep ------- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- On 22-01-2020 22:31, Dominik Gresch wrote: Dear all, Thank you very much for your suggestions. @Pietro: Do I understand you correctly that there is already some work in progress on making bandUP compatible with the newest QE version? Please let me know if there is any way I can help, e.g. with testing the code. Best regards, Dominik On 14.01.20 10:19, Pietro Delugas wrote: Dear all I am preparing the PR for the bandUP repository. As soon as ready I will let you know. Pietro On 14/01/20 09:47, Andrea Ferretti wrote: Dear Dominik, I firmly believe that you should opt for implementing the new XML scheme inside BundUP or, if lacking time, use OLD_XML with QE 6.3 as already suggested. in case you are interested in following this path, here https://github.com/yambo-code/yambo/tree/master/interfaces/p2y you can find a small library (qexsd_p2y.F) to read the new XML fmt of QE, which parallels the one used for the old format (qexml.F). Passing from one to the other should be quite straighforward. That being said, stimulated by your question, I went back to the code I wrote a few years ago as an exercise: https://bitbucket.org/bonfus/unfold-x . @Pietro: thanks for pointing out Andrea It happens to be working with QE v6.5, it just needed a couple of minor changes that I just pushed to the repository. If, for no good reason, you happen to give it a try, just let me know. Best regards, Pietro On 1/13/20 6:51 PM, Oleksandr Motornyi wrote: Hi Dominik, I did give it ago about 1.5 years ago with QE6.3 if I remember correctly compiled with the OLD_XML flag (it was dropped in later releases), so I believe that unless you need some very new features you probably can use slightly older version. Best regards, On 13/01/2020 16:55, Dominik Gresch wrote: Dear QE community, I am looking for recommendations as to which code to use for unfolding a supercell band structure. I did find the BandUP code (https://github.com/band-unfolding/bandup), but it seems the code does not support the new XML format of Quantum Espresso. Does anyone know of an unfolding code that works with the latest QE version? If not, I would also be glad to hear your experience with the BandUP code, to know if it might be worth it to implement this support myself. Thank you and best regards, Dominik Gresch --- Simulation Engineer, Microsoft Quantum ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso [1]) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso [1]) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users Links: -- [1] http://www.max-centre.eu/quantum-espresso ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ 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] Phonon dispersion and phonon density of states using VCA
Dear All, Is it possible to calculate phonon dispersion and phonon density of states in QE using the pseudo-potential generated by virtual crystal approximation (using virtual_v2.x code)? Kindly help. with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ 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] Orbital ordering in orbital projected band structure with spin orbit coupling
This is just a gentle reminder of previous mail. with best regards Soumyadeep On 26-09-2020 11:09, Soumyadeep wrote: Dear All, In a orbital projected band structure calculation using spin-orbit coupling (SOC) I get following projections information (*projwfc_up file), 171 Fe 3D 72 1.5 -1.5 <-- wfc_number, atom number, atomic symbol, orbital info,?,l quantum number,?,? 181 Fe 3D 72 1.5 -0.5 191 Fe 3D 72 1.5 0.5 201 Fe 3D 72 1.5 1.5 211 Fe 3D 82 2.5 -2.5 221 Fe 3D 82 2.5 -1.5 231 Fe 3D 82 2.5 -0.5 241 Fe 3D 82 2.5 0.5 251 Fe 3D 82 2.5 1.5 261 Fe 3D 82 2.5 2.5 as per my knowledge they signifies, wfc_number, atom number, atomic symbol, orbital info,?,l quantum number,?,?. What is meant by 72 1.5 -1.5 and how to define orbital ordering (like dz2,dxz,dyz,dx2-y2, dxy)? Without SOC the orbital ordering can be defined by l, m quantum number as described in http://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html#idm89. with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ 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] Orbital ordering in orbital projected band structure with spin orbit coupling
Dear All, In a orbital projected band structure calculation using spin-orbit coupling (SOC) I get following projections information (*projwfc_up file), 171 Fe 3D 72 1.5 -1.5 <-- wfc_number, atom number, atomic symbol, orbital info,?,l quantum number,?,? 181 Fe 3D 72 1.5 -0.5 191 Fe 3D 72 1.5 0.5 201 Fe 3D 72 1.5 1.5 211 Fe 3D 82 2.5 -2.5 221 Fe 3D 82 2.5 -1.5 231 Fe 3D 82 2.5 -0.5 241 Fe 3D 82 2.5 0.5 251 Fe 3D 82 2.5 1.5 261 Fe 3D 82 2.5 2.5 as per my knowledge they signifies, wfc_number, atom number, atomic symbol, orbital info,?,l quantum number,?,?. What is meant by 72 1.5 -1.5 and how to define orbital ordering (like dz2,dxz,dyz,dx2-y2, dxy)? Without SOC the orbital ordering can be defined by l, m quantum number as described in http://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html#idm89. with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] f-orbital order in projwfc.x
Dear All, In projwfc.x input description order of p,d orbitals are given (https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html). But what is the orbital order in case of f-orbitals? I need this information for orbital projected band structure calculation. with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Error in electronic band structure calculation VCA vs substitution
Dear All, I am performing a electronic band structure calculation of NaFeAs with VCA and atomic substitution. VCA was done using upftools/virtual_v2.x with 50% Cu doping at Fe site to make NaFe0.5Cu0.5As. In atomic substitution method I replace one Fe atom by Cu to make NaFe0.5Cu0.5As (two Fe atom in primitive cell in parent compound). I have used same pseudopotential file for VCA and all other calculation parameters are also same. All the structures are also geometry optimized. But electronic band structure is different (attached)? Though total number of bands is same. Kindly point out my mistakes? with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- bs_GMGM_VCA.eps Description: PostScript document bs_GMGM.eps Description: PostScript document ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] How to recover structural parameters from QE 'vc-ralax' calculation
Dear Iurii, Thank you very much for the information. with best regards Soumya --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- On 18-08-2020 20:42, Timrov Iurii wrote: Dear Soumyadeep, Is it possible to recover structural parameters (like a, b, c, angles and wykoff positions just like Rietveld fitting) after geometry optimization in Quantum espresso? vc-relax output only gives CELL_PARAMETERS and all ATOMIC_POSITIONS. It is possible to convert CELL_PARAMETERS to lattice parameters and angles using the cell2ibrav.x code (it is in PW/tools). Concerning the conversion of ATOMIC_POSITIONS (e.g. in units of alat) to Wykoff positions, I am not aware whether there is any code to do it automatically (probably not). Cheers, Iurii -- Dr. Iurii TIMROV Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 - FROM: users on behalf of Soumyadeep SENT: Tuesday, August 18, 2020 7:53:27 AM TO: Users SUBJECT: [QE-users] How to recover structural parameters from QE 'vc-ralax' calculation Dear All, Suppose I am doing a "vc-relax" calculation in quantum espresso starting from experimental structure. Now I want to apply hydrostatic pressure by using 'press' flag in &cell namelist and optimize further. Is it possible to recover structural parameters (like a, b, c, angles and wykoff positions just like Rietveld fitting) after geometry optimization in Quantum espresso? vc-relax output only gives CELL_PARAMETERS and all ATOMIC_POSITIONS. with many thanks and best regards Soumyadeep ------- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso [1]) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users Links: -- [1] http://www.max-centre.eu/quantum-espresso ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] How to recover structural parameters from QE 'vc-ralax' calculation
Dear Lorenzo, Thanks for the answer. On 18-08-2020 20:49, Lorenzo Paulatto wrote: Is it possible to recover structural parameter > like a, b, c, angles You can easily recover a, b, c and angles with pen, paper and eventually a pocket calculator. Please check this reference manual: https://onlinemschool.com/math/library/vector/angl/ If the cell is non primitive then it is not possible with pen, paper and eventually a pocket calculator. wykoff positions just like Rietveld fitting) after geometry optimization in Quantum espresso? wyckoff positions remain the same before and after relax. If the position includes one or more free parameters, they will probably change, but they are very straightforward to recover from the atomic positions. Wwykoff positions will change during vc-relax with cell_dofree='all', atleast in my cases. I don't think that recovering wykoff positions are very straightforward from the atomic positions. It will not look like Rietveld fitted table specially where the cell is non-primitive. Then, how to make a .cif file with these converged lattice parameters? with many thanks and best regards Soumyadeep cheers vc-relax output only gives CELL_PARAMETERS and all ATOMIC_POSITIONS. with many thanks and best regards Soumyadeep ------- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ------- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] How to recover structural parameters from QE 'vc-ralax' calculation
Dear All, Suppose I am doing a "vc-relax" calculation in quantum espresso starting from experimental structure. Now I want to apply hydrostatic pressure by using 'press' flag in &cell namelist and optimize further. Is it possible to recover structural parameters (like a, b, c, angles and wykoff positions just like Rietveld fitting) after geometry optimization in Quantum espresso? vc-relax output only gives CELL_PARAMETERS and all ATOMIC_POSITIONS. with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] How to extract nearest neighbour information from hr.dat file of Wannier-90
Dear All, After a Wannier-90 calculation I get a file seedname_hr.dat, which contains hopping parameters between different atomic orbitals. Structure of the file is, ijk m nt_real t_imag i, j, k is the lattice vectors, m,n are orbital index, t_real,t_imag are real and imaginary part of hopping parameter. How can I distinguish which (i,j,k) pair gives nearest neighbour, which one gives next nearest neighbours and so on? I have a plan to build a tight binding model using these hopping parameters. Please help. with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] XMCD in Quantum Espresso
Dear QE experts, Is it possible to calculate XMCD of any material in Quantum espresso code (using xspectra.x executable)? If yes, kindly share a example link. with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Electronic Raman spectroscopy calculation for metallic systems in QE
Dear QE experts, I want to calculate electronic Raman spectra for iron based superconducting materials (metallic system) and have following queries, (1) Is it possible to calculate Raman spectra for metallic systems using QE? (2) What kind of PP will be appropriate? Norm-conserving GGA-PBE/PAW/GIPAW PP (Ultrasoft GGA-PBE is very well suited for our system) with many thanks and best wishes --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Error to create pseudo-potential using virtual_v2.x
Thank you very much. with best regards Soumyadeep On 18-03-2020 18:45, Lorenzo Paulatto wrote: The problem is that the La pseudopotential includes projector for the empty f orbitals, which are kept in the core for Eu. You can either use an Europium pseudopotential with f orbitals, or remove them from Lanthanum. I would recommend the former, which is much easier to do and avoids having to include correlation correction for the f orbitals. I posted here: <https://mega.nz/#!w7hFQKjL!B8RGHxVqMRpmagwwdXZLPEdDqaShRGdpdfZCdPYCNf8> a pseudopotential for Lantanum without the f, which can be mixed with the Eu one, please test it before using it. cheers On 3/18/20 1:33 PM, Soumyadeep wrote: Dear All, I am using virtual_v2.x executable in QE-6.5 to create a new pseudo-potential under VCA. But I am getting following error, Input PP file # 1 in UPF format > Eu.pbe-spdn-rrkjus_psl.1.0.0.UPF Input PP file # 2 in UPF format > La.pbe-spfn-rrkjus_psl.1.0.0.UPF CAUTION !!! You are mixing pseudos that act on different angular momenta CAUTION !!! You are mixing pseudos with a different number of projectors New Pseudo = x Eu.pbe-spdn-rrkjus_psl.1.0.0.UPF + (1-x) La.pbe-spfn-rrkjus_psl.1.0.0.UPF mixing parameter x [0 upf(1)%lll = 0 0 1 1 2 2 upf(2)%lll = 0 0 1 1 2 2 3 3 pp_dij completed. %% Error in routine Virtual (1): different nqlc are not implemented (yet) %% stopping ... How to overcome this error? Please help. with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Error to create pseudo-potential using virtual_v2.x
Dear All, I am using virtual_v2.x executable in QE-6.5 to create a new pseudo-potential under VCA. But I am getting following error, Input PP file # 1 in UPF format > Eu.pbe-spdn-rrkjus_psl.1.0.0.UPF Input PP file # 2 in UPF format > La.pbe-spfn-rrkjus_psl.1.0.0.UPF CAUTION !!! You are mixing pseudos that act on different angular momenta CAUTION !!! You are mixing pseudos with a different number of projectors New Pseudo = x Eu.pbe-spdn-rrkjus_psl.1.0.0.UPF + (1-x) La.pbe-spfn-rrkjus_psl.1.0.0.UPF mixing parameter x [0 upf(1)%lll =0 0 1 1 2 2 upf(2)%lll =0 0 1 1 2 2 3 3 pp_dij completed. %% Error in routine Virtual (1): different nqlc are not implemented (yet) %% stopping ... How to overcome this error? Please help. with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] How to define multiplication in QE job script
Hi Isaiah, Yes it works! Thanks you very much. with best regards Soumyadeep On 14-03-2020 11:16, Isaiah Moses wrote: Hi Soumyadeep, This edited one should work, provided your script (without the ecutrho) was okay. My regards, Isaiah On Sat, Mar 14, 2020 at 12:51 AM Soumyadeep wrote: Dear All, My query is regarding how to multiply any integer in any variable on quantum espresso job script. Suppose during convergence test I define ecut as variable "alat" and put multiple values in it (see attached script). Now how modify ecutrho = 8*$alat in each step. Only ecutrho = 8*$alat gives an error. Kindly help. with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in ---___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso [1]) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Isaiah Abu Moses Physics Department Central Michigan University United States Links: -- [1] http://www.max-centre.eu/quantum-espresso ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] How to define multiplication in QE job script
Dear All,
My query is regarding how to multiply any integer in any variable on
quantum espresso job script.
Suppose during convergence test I define ecut as variable "alat" and
put multiple values in it (see attached script). Now how modify ecutrho
= 8*$alat in each step. Only ecutrho = 8*$alat gives an error. Kindly
help.
with many thanks and best regards
Soumyadeep
---
Soumyadeep Ghosh,
Senior Research Fellow,
Homi Bhabha National Institute (HBNI),
Raja Ramanna Centre for Advanced Technology, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in
---#PBS -l nodes=4:ppn=12
#PBS -V
#*
#*
# CALCULATION OF CONVERGENCE TEST FOR ecut *
#*
#*
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=/home2/soumya/qe-6.3/TEST/111_pressure/NaFeAs-22GPa-P4nmm/NEW
# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
# set the needed environment variables
. /home2/soumya/qe-6.3/environment_variables
# --- RESULT DIR ---
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/ecut" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/ecut
# --- RESULT DIR ---
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO
#==
NAME="ecut"
echo $NAME
PREFIX=111
#==
"$alat" use this for variable
for alat in 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 110 120 130 140 150;
do
cat > ${NAME}_${alat}.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir ='/home2/soumya/qe-6.3/PSEUDO/QE_Special/Psilibrary-USPP-PBE'
outdir='./'
prefix='$PREFIX'
verbosity='high'
wf_collect=.true.
/
&system
ibrav = 0,
nat= 6,
ntyp= 3,
nspin = 1,
occupations='smearing',
smearing='gaussian',
degauss=0.05
ecutwfc = $alat,
ecutrho = 8*$alat, <-- please see this
nosym = .true.,
/
&electrons
electron_maxstep = 1000
conv_thr = 1.0D-8
mixing_mode = 'plain'
mixing_beta = 0.7
diagonalization = 'david'
/
ATOMIC_SPECIES
Fe 55.85 Fe.pbe-spn-rrkjus_psl.1.0.0.UPF
Na 22.99 Na.pbe-spnl-rrkjus_psl.1.0.0.UPF
As 74.92 As.pbe-n-rrkjus_psl.1.0.0.UPF
CELL_PARAMETERS {angstrom}
3.684153 0.00 0.00
0.00 3.684153 0.00
0.00 0.00 6.249725
ATOMIC_POSITIONS (crystal)
Fe 0.75000 0.25000 0.0
Fe 0.25000 0.75000 0.0
Na 0.25000 0.25000 0.646020027
Na 0.75000 0.75000 0.353980011
As 0.25000 0.25000 0.202779997
As 0.75000 0.75000 0.797219984
K_POINTS (automatic)
16 16 6 0 0 0
EOF
$ECHO " running scf calculation ..\c"
$PW_COMMAND < ${NAME}_${alat}.in > ${NAME}_${alat}.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR : done"
done
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Re: [QE-users] Generation of Pseudo-potentials with core-holes for Xspectra calculation
Thanks for the answers. On 03-03-2020 16:01, Lorenzo Paulatto wrote: (i) How to generate core-excited pseudopotentials starting from scratch/PP available in Psilibrary? You take a reference pseudopotential from pslibrary, at the beginning of the file you usually find the input used to generate it with ld1.x You take this input and modify the all-electron configuration, removing one electron from the core. You will also have to specify the valence charge by hand, please check the ld1 manual (INPUT_LD1.html) According to you I have to set the parameter zval? If yes then how to set it for K-edge XANES calculation with core 1s core hole? (ii) Is it necessary to use PAW PP for XANES calculation or GGA-PBE will be enough for metallic systems? PAW and GGA are not mutually exclusives. I'm not sure that XANES works with PAW though. (iii) Now upf2plotcore.sh is obsolete. Instead of that extract_core.x is advised to use. But How to make .wfc like output file using it? No examples are given. I think there is a new version in QE 6.5 that works extract_core.x gives all the core states individually not like upf2plotcore.sh output which gave .wfc file. This problem can be solved by manually putting all the stuffs in single input file. upf2plotcore.sh is not working in QE-6.5 cheers please help. With many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users with best regards Soumyadeep ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Generation of Pseudo-potentials with core-holes for Xspectra calculation
Dear QE experts, I have some queries regarding XANES calculation using xspectra.x in Quantum Espresso distribution. (i) How to generate core-excited pseudopotentials starting from scratch/PP available in Psilibrary? (ii) Is it necessary to use PAW PP for XANES calculation or GGA-PBE will be enough for metallic systems? (iii) Now upf2plotcore.sh is obsolete. Instead of that extract_core.x is advised to use. But How to make .wfc like output file using it? No examples are given. please help. With many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Number of kpoints for wannier90 calculation
Dear Hardik, Use nosym = .true. during nscf then re-run the post processing step, pw2wannier90 and wannier90. I think this solved the problem. Check the no. of k-points in the scf/nscf output files, are they equal to 294 after using this flag? with best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- On 18-02-2020 18:02, kagdada hardik wrote: Dear Users I have to perform Wannier90 calculations and for that nscf must be run with the specified kmesh generated from the wannier90/utility/kmesh.pl [1]. I have generated 100 number of kpoints by setting the 10 10 1 in kmesh.pl [1] and for that i have started nscf calculation. However, the output of nscf calculation contains 294 number of kpoints. But for wannier90 calculation, nscf must be performed at 100 number of kpoints. Is there any specific method to perform the nscf having the same number of kpoints in input and output ??? I am working on orthorhombic and hexagonal structure and i have not employed any spin polarization in the calculation. I have tried nosym = .true. and further i also visited this forum : https://lists.quantum-espresso.org/pipermail/users/2016-June/035493.html still the problem is not solved Any suggestions regarding this will be highly appreciated Thank You Hardik L Kagdada Ph.D. Scholar Physics Department Institute of Infrastructure Technology Research and Management Ahmedabad, Gujarat, INDIA ORCID ID: https://orcid.org/-0002-8584-6683 Google Scholar: https://scholar.google.com/citations?user=zkez1GAJ&hl=en Links: -- [1] http://kmesh.pl ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Reg. convergence of calculation using hp.x
Dear QE experts, I am getting an error when calculating Hubbard parameters for NaFeAs at 40 GPa (input file attached) using QE v 6.4.1. Calculation converges well for nq1 = 2, nq2 = 2, nq3 = 1 ; nq1 = 2, nq2 = 2, nq3 = 2 but not for nq1 = 3, nq2 = 3, nq3 = 2 and so on after 500 iteration. I have tried by changing the parameter alpha_mix(1), but not succeeded. Kindly help, waiting eagerly for your reply. with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in ---<> ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] hp.x code overestimates Hubbard U value
Dear Iurii, On 12-09-2019 17:33, Timrov Iurii wrote: Dear Soumyadeep, Unfortunately I cannot open the input file "LiFeAs-0GPa.scf". Could you please share it via Google Drive or Dropbox? Is you system magnetic, metallic? Sorry for this I will upload it again (if problem continues please check run_hp_NCPP file). The system is non-magnetic and metallic. The value of U is very sensitive to the type of localized functions which are used, so we have Wannier in cRPA vs atomic/ortho-atomic in LRT. That may make a big difference, I think. I agreed. Since both are very different from each other. Another aspect, comparison of methods cRPA vs constrained DFT (LRT). There were some attempts to obtain same U with these two methods, but nobody succeeded to so far, to the best of my knowledge. In particular, here is an important paper concerning this issue: Phys. Rev. B 74, 125106 (2006). In Fig. 2 of this paper you can see that cRPA gives the value of U which is very sensitive to the fact which electrons are allowed to screen the d-d interactions. So in your case, I would try to understand how U was computed with cRPA (if the authors provide enough details in the publication which you cited), i.e. which electrons were allowed to screen. In the LRT approach instead, there is no this kind of choice which electrons are allowed to screen: when one perturbs e.g. d electronic states of Fe then all other electrons in the system are allowed to screen (this is done via the self-consistent solution of modified Kohn-Sham equations). To conclude, comparing cRPA with LRT is not an easy task (at least I do not know any publication which clearly makes such a comparison, apart from the one which I mentioned above). Again you are correct. I think in cRPA they allowed only d-electrons to screen since they used them to generate wannier functions. Best regards, Iurii -- Dr. Iurii Timrov Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ----- FROM: Soumyadeep SENT: Thursday, September 12, 2019 12:56:03 PM TO: Quantum ESPRESSO users Forum CC: Timrov Iurii SUBJECT: Re: [QE-users] hp.x code overestimates Hubbard U value Dear Iurii, Thanks you very much for the detailed explanation. >> ..."U" lies between 3.0-3.5 eV... The determined value of U is calculated using cRPA method - Wannier function basis - Norm conserving PP's (https://journals.jps.jp/doi/abs/10.1143/JPSJ.79.044705). When I do it using LRT I get almost doubled? I have checked it w.r.t different PP/Exchange-correlation functional here is the results, NCPP --> 6.43, USPP --> 6.85, PBESOL --> 6.81, PAW --> 6.83 > different oxidation states I think oxidation state is same in both cases. Fe^2+ for Fe-besed superconductors > What is important is to use U (for calculations of band structure, DOS, phonons, etc.) with the same parameters which which it was computed. Yes agreed. First of all I like to calculate it for reported values in literature then apply it for my calculations. Input files are attached (NCPP) for your consideration, that may help you to find out my mistakes. I am just a beginner of such calculation and don't think without my mistake such large difference can occur though U is not an universal parameter. with many thanks and best regards Soumyadeep On 12-09-2019 14:35, Timrov Iurii wrote: Dear Soumyadeep, Hubbard U is not a universal parameter. If you compute Hubbard U from first principles, e.g. using linear response theory (LRT) [PRB 71, 035105 (2005); PRB 98, 085127 (2018)] then the value of U depends on many factors: - Manifold of localized functions (atomic, ortho-atomic, Wannier, etc.); - Pseudopotentials; - Oxidation state; - Exchange-correlation functional (LDA, PBE, PBEsol, etc.); - Environment (e.g. U for Mn-3d in MnO and BiMnO3 is not exactly the same). For example, check the paper by H. Kulik and N. Marzari, J. Chem. Phys. 129, 134314 (2008). In particular, check the appendix in this paper, and you will see that U is very sensitive to the oxidation state. Another aspect is whether U was computed in "one-shot" or "self-consistently". If you want to learn more about the self-consistent U, I recommend these papers: H. Hsu et al., PRB 79, 125124 (2009); C. Ricca et al., PRB 99, 094102 (2019); M. Cococcioni and N. Marzari, PRM 3, 033801 (2019). ..."U" lies between 3.0-3.5 eV... Where do these values come from? Are they empirical? Or were they computed with cRPA? Please note that comparing U is not very meaningful (in my understanding), especially if you do not specify how it was determined. As I wrote above, the value of U computed from first principles depends on many factors. So if you compute it using different methods (LRT vs cRPA),
Re: [QE-users] hp.x code overestimates Hubbard U value
Dear Iurii, Thanks you very much for the detailed explanation. >> ..."U" lies between 3.0-3.5 eV... The determined value of U is calculated using cRPA method - Wannier function basis - Norm conserving PP's (https://journals.jps.jp/doi/abs/10.1143/JPSJ.79.044705). When I do it using LRT I get almost doubled? I have checked it w.r.t different PP/Exchange-correlation functional here is the results, NCPP --> 6.43, USPP --> 6.85, PBESOL --> 6.81, PAW --> 6.83 > different oxidation states I think oxidation state is same in both cases. Fe^2+ for Fe-besed superconductors > What is important is to use U (for calculations of band structure, DOS, phonons, etc.) with the same parameters which which it was computed. Yes agreed. First of all I like to calculate it for reported values in literature then apply it for my calculations. Input files are attached (NCPP) for your consideration, that may help you to find out my mistakes. I am just a beginner of such calculation and don't think without my mistake such large difference can occur though U is not an universal parameter. with many thanks and best regards Soumyadeep On 12-09-2019 14:35, Timrov Iurii wrote: Dear Soumyadeep, Hubbard U is not a universal parameter. If you compute Hubbard U from first principles, e.g. using linear response theory (LRT) [PRB 71, 035105 (2005); PRB 98, 085127 (2018)] then the value of U depends on many factors: - Manifold of localized functions (atomic, ortho-atomic, Wannier, etc.); - Pseudopotentials; - Oxidation state; - Exchange-correlation functional (LDA, PBE, PBEsol, etc.); - Environment (e.g. U for Mn-3d in MnO and BiMnO3 is not exactly the same). For example, check the paper by H. Kulik and N. Marzari, J. Chem. Phys. 129, 134314 (2008). In particular, check the appendix in this paper, and you will see that U is very sensitive to the oxidation state. Another aspect is whether U was computed in "one-shot" or "self-consistently". If you want to learn more about the self-consistent U, I recommend these papers: H. Hsu et al., PRB 79, 125124 (2009); C. Ricca et al., PRB 99, 094102 (2019); M. Cococcioni and N. Marzari, PRM 3, 033801 (2019). ..."U" lies between 3.0-3.5 eV... Where do these values come from? Are they empirical? Or were they computed with cRPA? Please note that comparing U is not very meaningful (in my understanding), especially if you do not specify how it was determined. As I wrote above, the value of U computed from first principles depends on many factors. So if you compute it using different methods (LRT vs cRPA), different localized functions (atomic vs Wannier), different oxidation states, etc. then you will not get the same U. What is important is to use U (for calculations of band structure, DOS, phonons, etc.) with the same parameters which which it was computed. I recommend to have a look at the hands-on about calculation of U using Quantum ESPRESSO (hp.x code): https://agenda.ethernet.edu.et/event/33/ Hope this helps! If something is not precise in my explanations, it would great if other experts correct me. Best regards, Iurii -- Dr. Iurii Timrov Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 - FROM: users on behalf of Soumyadeep SENT: Wednesday, September 11, 2019 4:35:37 PM TO: Users SUBJECT: [QE-users] hp.x code overestimates Hubbard U value Dear QE users, I am getting a overestimated value of Hubbard parameters using hp.x executable of Quantum Espresso. My material is iron based superconductors (LiFeAs) for which "U" lies between 3.0-3.5 eV, but using this code I get it around 6.4-6.5 eV. Can anyone find out possible mistakes? with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso [1]) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users Links: -- [1] http://www.max-centre.eu/quantum-espresso ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users &control calculation='scf' restart_mode='from_scratch', pseudo_dir
[QE-users] hp.x code overestimates Hubbard U value
Dear QE users, I am getting a overestimated value of Hubbard parameters using hp.x executable of Quantum Espresso. My material is iron based superconductors (LiFeAs) for which "U" lies between 3.0-3.5 eV, but using this code I get it around 6.4-6.5 eV. Can anyone find out possible mistakes? with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Error in running bands.x of QE-6.4.1: Error in routine smallgk (1) Not a group
Dear QE experts, I am getting following error during running bands.x executable in QE-6.4.1 %% Error in routine smallgk (1): Not a group %% stopping ... Please tell me the possible solutions of the problem? with best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Wrong niter_max error ! in running hp.x of QE-6.4.1
Dear QE users,
I am calculating Hubbard parameters using hp.x executable in QE
distribution and getting error "Convergence has not been reached after
100 iterations!". After that I have changed the flag niter_max from 100
(default) to 1000, which rises another error quoted below
%%
task #22
from hp_readin : error # 1
Wrong niter_max
%%
Checking possible solutions I get,
IF (niter_max.LT.1 .OR. niter_max.GT.maxter) &
CALL errore ('hp_readin', ' Wrong niter_max ', 1)
What is the value of "maxter" flag and how to change it? Is "maxter"
has some connection with "electron_maxstep" of PWSCF? Is there any other
way to solve this problem?
with many thanks and best regards
Soumyadeep
---
Soumyadeep Ghosh,
Senior Research Fellow,
Homi Bhabha National Institute (HBNI),
Raja Ramanna Centre for Advanced Technology, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in
---
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Re: [QE-users] Projected Bands
Dear Anuja, Yes it is implemented in Quantum Espresso. Try with projwfc.x executable. with regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- On 08-07-2019 12:48, Anuja Chanana wrote: Dear all, Do we have the feature of projected bands in Quantum Espresso? Thanks and Regards, Anuja Chanana [1] Sender notified by Mailtrack [1] 07/08/19, 12:47:59 PM Links: -- [1] https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&; ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Projected Bands
Dear Anuja, Yes it is implemented in Quantum Espresso. Try with projwfc.x executable. with regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- On 08-07-2019 12:48, Anuja Chanana wrote: Dear all, Do we have the feature of projected bands in Quantum Espresso? Thanks and Regards, Anuja Chanana [1] Sender notified by Mailtrack [1] 07/08/19, 12:47:59 PM Links: -- [1] https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&; ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Pressure dependent geometry optimization in QE
Respected Sir, "press" is equal to that pressure at which I want optimized structure. But this optimization is not reflected in band structure calculation. Both gave same band structure, there must be an insulator-metal transition in the system I have studied. with many thanks and best regards Soumyadeep On 18-06-2019 22:26, Paolo Giannozzi wrote: On Tue, Jun 18, 2019 at 7:18 AM Soumyadeep wrote: Please note, "press" flag in "vc-relax" calculation not worked for me. Relaxed and unrelaxed structure gave same band structure. Hence there is no effect of pressure. is the final pressure equal to the value specified in "press"? if so, it works Paolo with best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Indus Synchrotrons Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso [1]) 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 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 Links: -- [1] http://www.max-centre.eu/quantum-espresso ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Pressure dependent geometry optimization in QE
Dear QE experts, Is there any module in Quantum Espresso which will optimize geometry with pressure? Suppose I want to modify an ambient pressure structure to 10 GPa pressure structure, is it possible in Quantum Espresso. Please note, "press" flag in "vc-relax" calculation not worked for me. Relaxed and unrelaxed structure gave same band structure. Hence there is no effect of pressure. with best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Indus Synchrotrons Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Regarding GIPAW reconstruction of Ultrasoft PP's of Psilibrary
Dear QE users, I need gipaw Ultrasoft pseudo-potentials for Xspectra calculation. Is there any step by step guide to generate those from Psilibrary USPP table available at http://www.quantum-espresso.org/pseudopotentials ? In each USPP .UPF file it is written that "Pseudopotential contains additional information for GIPAW reconstruction", so I hope there must be some well defined way to do that. with best regards Soumyadep --- Soumyadeep Ghosh, Senior Research Fellow, Indus Synchrotrons Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in --- ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
