Re: [QE-users] Negative pressure convention
Dear Valeria, negative pressures mean that the lattice wants to contract (the energy is lower at smaller volumes) Best, Matteo Il giorno mar 19 ott 2021 alle ore 05:24 valeria arteaga muñiz < valitze...@hotmail.com> ha scritto: > Hello everyone, > > > > I am trying to run some MD with pw.x, and I am modifying the lattice > parameter of my cell until I reach 60 kBar. However, I was noticing that it > printed some negative pressures. I was wondering if the convention is that > negative pressure indicates expansion, or what would be the case? > > > > > > > > Thank you in advance, > > > > Valeria > > > ___ > 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 -- Matteo Cococcioni Department of Physics University of Pavia Via Bassi 6, I-27100 Pavia, Italy tel +39-0382-987485 e-mail matteo.cococci...@unipv.it ___ 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] seeking hints for nscf convergence in supercell
Hello everybody, I'm seeking advice to fasten nscf convergence (or make it possible). I'm using qe 6.8 to study Mg3Sb2 / Mg3Bi2 solid solutions, as first step I'm starting with a Mg3Sb2 2x2x2 supercell (40 atoms) to compare with simple Mg3Sb2 cell (5 atoms). The calculation track is scf --> nscf --> fs. For the simple cell it runs smoothly (and I'm confident it is okay as I compared with a colleague of mine relatively expert in DFT, not qe). For the supercell the scf converges in around 1 day of CPU time, but the nscf does not converge in ~ 12 days of CPU time - say 23 hours with 4 nodes, 6 tasks, 6 cpu-per-task, npool=24, are not sufficient to reach convergence. I attach the .in files for both scf and nscf, as well as the nscf out file. There are several eigenvalues not converged but I am not sure if this is the cause of the long time required for convergence (I've read in the forum this can be often regarded as a warning). So, since I have limited computational resources, before making many trial-and-error attempts I would seek hints and advices to understand if it is only a matter of make a more intensive calculation (I've read the restart mode is not recommended for nscf so I should ask for more nodes), or to improve the input file in an aware way. Sorry if this is a time waste for you, and thanks in advance for any support, Patrizio -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials &control prefix='Mg3Sb2_2', pseudo_dir = './', outdir='./' wf_collect=.true. etot_conv_thr = 1.0d-8, / &system ibrav= 4, celldm(1) = 17.2721, celldm(3) = 1.5818114, nat= 40, ntyp= 2, ecutwfc = 100.0, ecutrho = 1200.0, noncolin = .true., lspinorb = .true., nbnd = 340, / &electrons conv_thr = 1.0d-6, mixing_beta = 0.3, / ATOMIC_SPECIES Mg 24.305 Mg_rel_uspp.UPF Sb 121.76 Sb_rel_uspp.UPF ATOMIC_POSITIONS crystal Mg 0 00 Mg 0.16667 0.3 0.18398 Mg 0.3 0.16667 0.31602 Sb 0.16667 0.3 0.38726 Sb 0.3 0.16667 0.11274 Mg0.5 00 Mg 0.7 0.3 0.18398 Mg 0.8 0.16667 0.31602 Sb 0.7 0.3 0.38726 Sb 0.8 0.16667 0.11274 Mg 00.50 Mg 0.16667 0.8 0.18398 Mg 0.3 0.7 0.31602 Sb 0.16667 0.8 0.38726 Sb 0.3 0.7 0.11274 Mg0.50.50 Mg 0.7 0.8 0.18398 Mg 0.8 0.7 0.31602 Sb 0.7 0.8 0.38726 Sb 0.8 0.7 0.11274 Mg 0 0 0.5 Mg 0.16667 0.3 0.68398 Mg 0.3 0.16667 0.81602 Sb 0.16667 0.3 0.88726 Sb 0.3 0.16667 0.61274 Mg0.5 0 0.5 Mg 0.7 0.3 0.68398 Mg 0.8 0.16667 0.81602 Sb 0.7 0.3 0.88726 Sb 0.8 0.16667 0.61274 Mg 00.5 0.5 Mg 0.16667 0.8 0.68398 Mg 0.3 0.7 0.81602 Sb 0.16667 0.8 0.88726 Sb 0.3 0.7 0.61274 Mg0.50.5 0.5 Mg 0.7 0.8 0.68398 Mg 0.8 0.7 0.81602 Sb 0.7 0.8 0.88726 Sb 0.8 0.7 0.61274 K_POINTS automatic 9 9 6 0 0 0 Program PWSCF v.6.8 starts on 18Oct2021 at 11:37:16 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); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); 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 & OpenMP), running on 144 processor cores Number of MPI processes:24 Threads/MPI process: 6 MPI processes distributed on 4 nodes K-points division: npool = 24 3025469 MiB available memory on the printing compute node when the environment starts Reading input from nscf2.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 4 Max angular momentum in pseudopotentials (lmaxx) = 4 Atomic positions and unit cell read from directory: ./Mg3Sb2_2.save/ Atomic positions from file used, from input discarded file Mg_rel_uspp.UPF: wavefunction(s) 2P 2P renormalized file Sb_rel_uspp.UPF: wavefunction(s) 5S renormalized Found symmetry operation: I + ( -0.5000 0. 0.) This is a supercell, fractional translations are disabled Subspace diagonalization in iterative solution o
Re: [QE-users] seeking hints for nscf convergence in supercell
Dear Patrizio Are you sure you need ecutwfc=100 Ry and ecutrho=12*ecutwfc to converge US pseudopotentials? Have you performed convergence tests on simple systems or flicked through sssp tables (I see 30/240 for pslibrary US Mg and 40/320 for gbrv US Sb...)? However, for your nscf step you require a 45 45 31 k-points mesh. It's a lot of k-points. I don't know what is the purpose of your calculations, so I can't say if you are uselessly oversampling the Brillouin zone. But there is no free lunch... HTH Giuseppe PS maybe we are nearest neighbours, you may phone... :-D Quoting patrizio.grazi...@cnr.it: Hello everybody, I'm seeking advice to fasten nscf convergence (or make it possible). I'm using qe 6.8 to study Mg3Sb2 / Mg3Bi2 solid solutions, as first step I'm starting with a Mg3Sb2 2x2x2 supercell (40 atoms) to compare with simple Mg3Sb2 cell (5 atoms). The calculation track is scf --> nscf --> fs. For the simple cell it runs smoothly (and I'm confident it is okay as I compared with a colleague of mine relatively expert in DFT, not qe). For the supercell the scf converges in around 1 day of CPU time, but the nscf does not converge in ~ 12 days of CPU time - say 23 hours with 4 nodes, 6 tasks, 6 cpu-per-task, npool=24, are not sufficient to reach convergence. I attach the .in files for both scf and nscf, as well as the nscf out file. There are several eigenvalues not converged but I am not sure if this is the cause of the long time required for convergence (I've read in the forum this can be often regarded as a warning). So, since I have limited computational resources, before making many trial-and-error attempts I would seek hints and advices to understand if it is only a matter of make a more intensive calculation (I've read the restart mode is not recommended for nscf so I should ask for more nodes), or to improve the input file in an aware way. Sorry if this is a time waste for you, and thanks in advance for any support, Patrizio -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ 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] seeking hints for nscf convergence in supercell
Hi Giuseppe, thanks a lot for your time and support! The answer to the first question is honestly no, I took ecutwfc to a colleague of mine (for simple cell, not supercell) and ecutrho for USPP from the qe indications, I'll work on this. For the sampling, the final purpose is transport calculations and I'm afraid this sampling can be already too rough. If it's too much, I'll go for Wannier, for which unfortunately I've no experience (not yet). I'll follow your indications and, if the case, I'll feel free to phone you :D Thanks!!! Patrizio Giuseppe Mattioli ha scritto: Dear Patrizio Are you sure you need ecutwfc=100 Ry and ecutrho=12*ecutwfc to converge US pseudopotentials? Have you performed convergence tests on simple systems or flicked through sssp tables (I see 30/240 for pslibrary US Mg and 40/320 for gbrv US Sb...)? However, for your nscf step you require a 45 45 31 k-points mesh. It's a lot of k-points. I don't know what is the purpose of your calculations, so I can't say if you are uselessly oversampling the Brillouin zone. But there is no free lunch... HTH Giuseppe PS maybe we are nearest neighbours, you may phone... :-D Quoting patrizio.grazi...@cnr.it: Hello everybody, I'm seeking advice to fasten nscf convergence (or make it possible). I'm using qe 6.8 to study Mg3Sb2 / Mg3Bi2 solid solutions, as first step I'm starting with a Mg3Sb2 2x2x2 supercell (40 atoms) to compare with simple Mg3Sb2 cell (5 atoms). The calculation track is scf --> nscf --> fs. For the simple cell it runs smoothly (and I'm confident it is okay as I compared with a colleague of mine relatively expert in DFT, not qe). For the supercell the scf converges in around 1 day of CPU time, but the nscf does not converge in ~ 12 days of CPU time - say 23 hours with 4 nodes, 6 tasks, 6 cpu-per-task, npool=24, are not sufficient to reach convergence. I attach the .in files for both scf and nscf, as well as the nscf out file. There are several eigenvalues not converged but I am not sure if this is the cause of the long time required for convergence (I've read in the forum this can be often regarded as a warning). So, since I have limited computational resources, before making many trial-and-error attempts I would seek hints and advices to understand if it is only a matter of make a more intensive calculation (I've read the restart mode is not recommended for nscf so I should ask for more nodes), or to improve the input file in an aware way. Sorry if this is a time waste for you, and thanks in advance for any support, Patrizio -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ 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 -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials ___ 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] Sub Orbital Order in PDOS
Dear Users I used qe 6.8 to calculate projwf and pdos contain data for each indivisual orbital and total density of state for that prticular orbital. Now is there any way to distinguish sub oorbital like px,py,pz from those coloums. Thank You. Satya Research Scholar IIT Madras ___ 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] Sub Orbital Order in PDOS
Yes, there is. Look at the end of this file: your-QE-6.8/PP/Doc/INPUT_PROJWFC.txt HTH Giuseppe Quoting Satyasiban Dash ph19d005 : Dear Users I used qe 6.8 to calculate projwf and pdos contain data for each indivisual orbital and total density of state for that prticular orbital. Now is there any way to distinguish sub oorbital like px,py,pz from those coloums. Thank You. Satya Research Scholar IIT Madras GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ 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] seeking hints for nscf convergence in supercell
I'll follow your indications and, if the case, I'll feel free to phone you :D Feel free indeed! We must think and act "corporate" :-o :-D The answer to the first question is honestly no, I took ecutwfc to a colleague of mine (for simple cell, not supercell) This depends only on the pseudopotential (and on your purposes), not on the size of the system. Best G. Quoting patrizio.grazi...@cnr.it: Hi Giuseppe, thanks a lot for your time and support! The answer to the first question is honestly no, I took ecutwfc to a colleague of mine (for simple cell, not supercell) and ecutrho for USPP from the qe indications, I'll work on this. For the sampling, the final purpose is transport calculations and I'm afraid this sampling can be already too rough. If it's too much, I'll go for Wannier, for which unfortunately I've no experience (not yet). I'll follow your indications and, if the case, I'll feel free to phone you :D Thanks!!! Patrizio Giuseppe Mattioli ha scritto: Dear Patrizio Are you sure you need ecutwfc=100 Ry and ecutrho=12*ecutwfc to converge US pseudopotentials? Have you performed convergence tests on simple systems or flicked through sssp tables (I see 30/240 for pslibrary US Mg and 40/320 for gbrv US Sb...)? However, for your nscf step you require a 45 45 31 k-points mesh. It's a lot of k-points. I don't know what is the purpose of your calculations, so I can't say if you are uselessly oversampling the Brillouin zone. But there is no free lunch... HTH Giuseppe PS maybe we are nearest neighbours, you may phone... :-D Quoting patrizio.grazi...@cnr.it: Hello everybody, I'm seeking advice to fasten nscf convergence (or make it possible). I'm using qe 6.8 to study Mg3Sb2 / Mg3Bi2 solid solutions, as first step I'm starting with a Mg3Sb2 2x2x2 supercell (40 atoms) to compare with simple Mg3Sb2 cell (5 atoms). The calculation track is scf --> nscf --> fs. For the simple cell it runs smoothly (and I'm confident it is okay as I compared with a colleague of mine relatively expert in DFT, not qe). For the supercell the scf converges in around 1 day of CPU time, but the nscf does not converge in ~ 12 days of CPU time - say 23 hours with 4 nodes, 6 tasks, 6 cpu-per-task, npool=24, are not sufficient to reach convergence. I attach the .in files for both scf and nscf, as well as the nscf out file. There are several eigenvalues not converged but I am not sure if this is the cause of the long time required for convergence (I've read in the forum this can be often regarded as a warning). So, since I have limited computational resources, before making many trial-and-error attempts I would seek hints and advices to understand if it is only a matter of make a more intensive calculation (I've read the restart mode is not recommended for nscf so I should ask for more nodes), or to improve the input file in an aware way. Sorry if this is a time waste for you, and thanks in advance for any support, Patrizio -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ 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 -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials ___ 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 GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ 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] How to get piezoelectric response?
Hi users, I am running Al16 N16 scf (pw.x) and phG (ph.x) calculations for 32 atoms. Both scf and phG calculations run smoothly. I need to get d33 (piezoelectric response), e33 (stress constant) and c33 (elastic constant). I know these are related by (d33=e33/c33). Can you please suggest a simple way to get to d33 using any input parameters in phG perhaps? Please find both scf and phG files below. Best, Moh Research Student University of New Mexico pw.x scf.in: &CONTROL calculation = 'scf' etot_conv_thr = 3.20d-04 forc_conv_thr = 1.00d-04 outdir = './out/' prefix = 'aiida' pseudo_dir = '.' tprnfor = .true. tstress = .true. verbosity = 'high' / &SYSTEM degauss = 1.4699723600d-02 ecutrho = 3.5279352913d+01 ecutwfc = 4.4099191141d+00 ibrav = 0 nat = 32 nosym = .false. ntyp = 2 occupations = 'smearing' smearing = 'cold' / &ELECTRONS conv_thr = 6.40d-09 electron_maxstep = 80 mixing_beta = 4.00d-01 / ATOMIC_SPECIES Al 26.981538 Al.pbesol-n-kjpaw_psl.1.0.0.UPF N 14.0067 N.pbesol-theos.UPF ATOMIC_POSITIONS crystal Al 0.166720 0.333430 0.4996435050 Al 0.166720 0.333430 0.9996435050 Al 0.166720 0.833730 0.4996435050 Al 0.166720 0.833730 0.9996435050 Al 0.666870 0.333430 0.4996435050 Al 0.666870 0.333430 0.9996435050 Al 0.666870 0.833730 0.4996435050 Al 0.666870 0.833730 0.9996435050 Al 0.333430 0.166720 0.2496435050 Al 0.333430 0.166720 0.7496435050 Al 0.333430 0.666870 0.2496435050 Al 0.333430 0.666870 0.7496435050 Al 0.833730 0.166720 0.2496435050 Al 0.833730 0.166720 0.7496435050 Al 0.833730 0.666870 0.2496435050 Al 0.833730 0.666870 0.7496435050 N0.166720 0.333430 0.1903564930 N0.166720 0.333430 0.6903564930 N0.166720 0.833730 0.1903564930 N0.166720 0.833730 0.6903564930 N0.666870 0.333430 0.1903564930 N0.666870 0.333430 0.6903564930 N0.666870 0.833730 0.1903564930 N0.666870 0.833730 0.6903564930 N0.333430 0.166720 0.4403564930 N0.333430 0.166720 0.9403564930 N0.333430 0.666870 0.4403564930 N0.333430 0.666870 0.9403564930 N0.833730 0.166720 0.4403564930 N0.833730 0.166720 0.9403564930 N0.833730 0.666870 0.4403564930 N0.833730 0.666870 0.9403564930 K_POINTS automatic 6 6 4 0 0 0 CELL_PARAMETERS angstrom 6.2571763992 0.00 0.00 -3.1285881996 5.4188737177 0.00 0.00 0.00 10.0339097977 ph.x phG.in: phonons of AlN at Gamma &inputph tr2_ph=1.0d-14, ! threshold for self consistency prefix='aiida', ! same as in pw.x epsil=.false., ! set true for dielectric constant amass(1)=26.98, amass(2)= 14.00, search_sym = .false., fildyn='aln.dynG', ! is an output file not an input outdir='./out/', ! same as in pw.x / 0.0 0.0 0.0 ___ 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
