Re: [QE-users] no geometry information at the end
Yes, sorry. I referred to this one Begin final coordinates ATOMIC_POSITIONS (angstrom) ... End final coordinates The problem is likely here, instead. electron_maxstep = 2 In a dummy calculation it results in this (with no geometry printed) End of self-consistent calculation convergence NOT achieved after 2 iterations: stopping HTH Giuseppe Quoting Paolo Giannozzi : No, the geometry is printed at each optimization step Paolo On 5/25/23 13:55, dldu...@uco.es wrote: Dear Giuseppe, Thanks for your kind reply. I am aware that I am far for any convergence criteria. I just want to have a geometry output, just a "template" of that geometry (I am also working with another code and I wish to compare). My question is: do I have to reach a minimum convergence so that QE printed out the geometry? Thanks again, David. Giuseppe Mattioli escribió: Dear David Preliminary note: your convergence criteria etot_conv_thr = 1e-1 forc_conv_thr = 1e-1 ecutwfc = 10.0 ecutrho = 40.0 are *extremely* far from any sensible threshold and not suitable for a production run. Regarding your question, you have asked for 2 scf steps and two geometry/cell steps. nstep = 2 electron_maxstep = 2 The code prints a *Final* geometry after reaching all convergence criteria, which are likely not met after two steps. HTH Giuseppe Quoting dldu...@uco.es: Dear all, I'm working with a perovskite, doing preliminary calculations. That calculations are not needed to be converged, but at least to work properly for further optimization. I'm trying to do a vc-relax in the perovskite, in order to obtain the optimal geometry. However, at the end, I don't have any geometry information. I have made it with silicon, for instance, and it works. This is my .in: calculation = 'vc-relax' outdir = '/tmp/' pseudo_dir = '/home/dlduran/ENERGIAS_RENOVABLES/PSEUDOPOTENCIALES/' etot_conv_thr = 1e-1 forc_conv_thr = 1e-1 nstep = 2 ! default = 50 / ibrav = 2 a = 12.16160 nat = 114 ntyp = 5 ecutwfc = 10.0 ecutrho = 40.0 ! it should be 4*ecutwfc / CELL_PARAMETERS angstrom 6.0808000 -4.0981000 0.000 6.0808000 4.0981000 0.000 -0.461178449508037 0.002 31.372210470378228 electron_maxstep = 2 ! default = 100 / / cell_dofree='ibrav' / ATOMIC_SPECIES Br 79.90400 Br.pbe-dn-kjpaw_psl.1.0.0.UPF C 12.01060 C.pbe-n-kjpaw_psl.1.0.0.UPF Pb 207.2 Pb.pbe-dn-kjpaw_psl.1.0.0.UPF H 1.00750 H.pbe-kjpaw_psl.1.0.0.UPF N 14.00650 N.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Pb 0.4555900 0.0640900 0.0367500 ... H 0.5364200 0.7330400 0.9495800 K_POINTS (automatic) 1 1 1 1 1 1 Any help is kindly appreciated ... Best regards, David. -- David López Durán Department of Physics University of Córdoba, Spain Phone: +34 957 21 20 32 https://urldefense.com/v3/__https://es.linkedin.com/in/davidlopezduran__;!!D9dNQwwGXtA!RCLEeqXjWpYBCOTbINgOSwS4HhIP8fYj2F9TqbxM0XvBwOcna8M35RxyYCFCZmnYTuuSX1MczgqkSOPGJdUFYH5drLM$ ___ 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 (https://urldefense.com/v3/__http://www.max-centre.eu__;!!D9dNQwwGXtA!RCLEeqXjWpYBCOTbINgOSwS4HhIP8fYj2F9TqbxM0XvBwOcna8M35RxyYCFCZmnYTuuSX1MczgqkSOPGJdUF5QQURCY$ ) users mailing list users@lists.quantum-espresso.org https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!D9dNQwwGXtA!RCLEeqXjWpYBCOTbINgOSwS4HhIP8fYj2F9TqbxM0XvBwOcna8M35RxyYCFCZmnYTuuSX1MczgqkSOPGJdUFoufHNTs$ 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: ___ 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 (https://urldefense.com/v3/__http://www.max-centre.eu__;!!D9dNQwwGXtA!RCLEeqXjWpYBCOTbINgOSwS4HhIP8fYj2F9TqbxM0XvBwOcna8M35RxyYCFCZmnYTuuSX1MczgqkSOPGJdUF5QQURCY$ ) users mailing list users@lists.quantum-espresso.org
Re: [QE-users] no geometry information at the end
No, the geometry is printed at each optimization step Paolo On 5/25/23 13:55, dldu...@uco.es wrote: Dear Giuseppe, Thanks for your kind reply. I am aware that I am far for any convergence criteria. I just want to have a geometry output, just a "template" of that geometry (I am also working with another code and I wish to compare). My question is: do I have to reach a minimum convergence so that QE printed out the geometry? Thanks again, David. Giuseppe Mattioli escribió: Dear David Preliminary note: your convergence criteria etot_conv_thr = 1e-1 forc_conv_thr = 1e-1 ecutwfc = 10.0 ecutrho = 40.0 are *extremely* far from any sensible threshold and not suitable for a production run. Regarding your question, you have asked for 2 scf steps and two geometry/cell steps. nstep = 2 electron_maxstep = 2 The code prints a *Final* geometry after reaching all convergence criteria, which are likely not met after two steps. HTH Giuseppe Quoting dldu...@uco.es: Dear all, I'm working with a perovskite, doing preliminary calculations. That calculations are not needed to be converged, but at least to work properly for further optimization. I'm trying to do a vc-relax in the perovskite, in order to obtain the optimal geometry. However, at the end, I don't have any geometry information. I have made it with silicon, for instance, and it works. This is my .in: calculation = 'vc-relax' outdir = '/tmp/' pseudo_dir = '/home/dlduran/ENERGIAS_RENOVABLES/PSEUDOPOTENCIALES/' etot_conv_thr = 1e-1 forc_conv_thr = 1e-1 nstep = 2 ! default = 50 / ibrav = 2 a = 12.16160 nat = 114 ntyp = 5 ecutwfc = 10.0 ecutrho = 40.0 ! it should be 4*ecutwfc / CELL_PARAMETERS angstrom 6.0808000 -4.0981000 0.000 6.0808000 4.0981000 0.000 -0.461178449508037 0.002 31.372210470378228 electron_maxstep = 2 ! default = 100 / / cell_dofree='ibrav' / ATOMIC_SPECIES Br 79.90400 Br.pbe-dn-kjpaw_psl.1.0.0.UPF C 12.01060 C.pbe-n-kjpaw_psl.1.0.0.UPF Pb 207.2 Pb.pbe-dn-kjpaw_psl.1.0.0.UPF H 1.00750 H.pbe-kjpaw_psl.1.0.0.UPF N 14.00650 N.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Pb 0.4555900 0.0640900 0.0367500 ... H 0.5364200 0.7330400 0.9495800 K_POINTS (automatic) 1 1 1 1 1 1 Any help is kindly appreciated ... Best regards, David. -- David López Durán Department of Physics University of Córdoba, Spain Phone: +34 957 21 20 32 https://urldefense.com/v3/__https://es.linkedin.com/in/davidlopezduran__;!!D9dNQwwGXtA!RCLEeqXjWpYBCOTbINgOSwS4HhIP8fYj2F9TqbxM0XvBwOcna8M35RxyYCFCZmnYTuuSX1MczgqkSOPGJdUFYH5drLM$ ___ 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 (https://urldefense.com/v3/__http://www.max-centre.eu__;!!D9dNQwwGXtA!RCLEeqXjWpYBCOTbINgOSwS4HhIP8fYj2F9TqbxM0XvBwOcna8M35RxyYCFCZmnYTuuSX1MczgqkSOPGJdUF5QQURCY$ ) users mailing list users@lists.quantum-espresso.org https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!D9dNQwwGXtA!RCLEeqXjWpYBCOTbINgOSwS4HhIP8fYj2F9TqbxM0XvBwOcna8M35RxyYCFCZmnYTuuSX1MczgqkSOPGJdUFoufHNTs$ 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: ___ 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 (https://urldefense.com/v3/__http://www.max-centre.eu__;!!D9dNQwwGXtA!RCLEeqXjWpYBCOTbINgOSwS4HhIP8fYj2F9TqbxM0XvBwOcna8M35RxyYCFCZmnYTuuSX1MczgqkSOPGJdUF5QQURCY$ ) users mailing list users@lists.quantum-espresso.org https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!D9dNQwwGXtA!RCLEeqXjWpYBCOTbINgOSwS4HhIP8fYj2F9TqbxM0XvBwOcna8M35RxyYCFCZmnYTuuSX1MczgqkSOPGJdUFoufHNTs$ -- David López Durán Department of Physics University of Córdoba, Spain Phone: +34 957 21 20 32 https://es.linkedin.com/in/davidlopezduran ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has
Re: [QE-users] no geometry information at the end
Dear Giuseppe, Thanks for your kind reply. I am aware that I am far for any convergence criteria. I just want to have a geometry output, just a "template" of that geometry (I am also working with another code and I wish to compare). My question is: do I have to reach a minimum convergence so that QE printed out the geometry? Thanks again, David. Giuseppe Mattioli escribió: Dear David Preliminary note: your convergence criteria etot_conv_thr = 1e-1 forc_conv_thr = 1e-1 ecutwfc = 10.0 ecutrho = 40.0 are *extremely* far from any sensible threshold and not suitable for a production run. Regarding your question, you have asked for 2 scf steps and two geometry/cell steps. nstep = 2 electron_maxstep = 2 The code prints a *Final* geometry after reaching all convergence criteria, which are likely not met after two steps. HTH Giuseppe Quoting dldu...@uco.es: Dear all, I'm working with a perovskite, doing preliminary calculations. That calculations are not needed to be converged, but at least to work properly for further optimization. I'm trying to do a vc-relax in the perovskite, in order to obtain the optimal geometry. However, at the end, I don't have any geometry information. I have made it with silicon, for instance, and it works. This is my .in: calculation = 'vc-relax' outdir = '/tmp/' pseudo_dir = '/home/dlduran/ENERGIAS_RENOVABLES/PSEUDOPOTENCIALES/' etot_conv_thr = 1e-1 forc_conv_thr = 1e-1 nstep = 2 ! default = 50 / ibrav = 2 a = 12.16160 nat = 114 ntyp = 5 ecutwfc = 10.0 ecutrho = 40.0 ! it should be 4*ecutwfc / CELL_PARAMETERS angstrom 6.0808000 -4.0981000 0.000 6.0808000 4.0981000 0.000 -0.461178449508037 0.002 31.372210470378228 electron_maxstep = 2 ! default = 100 / / cell_dofree='ibrav' / ATOMIC_SPECIES Br 79.90400 Br.pbe-dn-kjpaw_psl.1.0.0.UPF C 12.01060 C.pbe-n-kjpaw_psl.1.0.0.UPF Pb 207.2 Pb.pbe-dn-kjpaw_psl.1.0.0.UPF H1.00750 H.pbe-kjpaw_psl.1.0.0.UPF N 14.00650 N.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Pb 0.4555900 0.0640900 0.0367500 ... H 0.5364200 0.7330400 0.9495800 K_POINTS (automatic) 1 1 1 1 1 1 Any help is kindly appreciated ... Best regards, David. -- David López Durán Department of Physics University of Córdoba, Spain Phone: +34 957 21 20 32 https://urldefense.com/v3/__https://es.linkedin.com/in/davidlopezduran__;!!D9dNQwwGXtA!RCLEeqXjWpYBCOTbINgOSwS4HhIP8fYj2F9TqbxM0XvBwOcna8M35RxyYCFCZmnYTuuSX1MczgqkSOPGJdUFYH5drLM$ ___ 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 (https://urldefense.com/v3/__http://www.max-centre.eu__;!!D9dNQwwGXtA!RCLEeqXjWpYBCOTbINgOSwS4HhIP8fYj2F9TqbxM0XvBwOcna8M35RxyYCFCZmnYTuuSX1MczgqkSOPGJdUF5QQURCY$ ) users mailing list users@lists.quantum-espresso.org https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!D9dNQwwGXtA!RCLEeqXjWpYBCOTbINgOSwS4HhIP8fYj2F9TqbxM0XvBwOcna8M35RxyYCFCZmnYTuuSX1MczgqkSOPGJdUFoufHNTs$ 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: ___ 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 (https://urldefense.com/v3/__http://www.max-centre.eu__;!!D9dNQwwGXtA!RCLEeqXjWpYBCOTbINgOSwS4HhIP8fYj2F9TqbxM0XvBwOcna8M35RxyYCFCZmnYTuuSX1MczgqkSOPGJdUF5QQURCY$ ) users mailing list users@lists.quantum-espresso.org https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!D9dNQwwGXtA!RCLEeqXjWpYBCOTbINgOSwS4HhIP8fYj2F9TqbxM0XvBwOcna8M35RxyYCFCZmnYTuuSX1MczgqkSOPGJdUFoufHNTs$ -- David López Durán Department of Physics University of Córdoba, Spain Phone: +34 957 21 20 32 https://es.linkedin.com/in/davidlopezduran ___ 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
Re: [QE-users] no geometry information at the end
Dear David Preliminary note: your convergence criteria etot_conv_thr = 1e-1 forc_conv_thr = 1e-1 ecutwfc = 10.0 ecutrho = 40.0 are *extremely* far from any sensible threshold and not suitable for a production run. Regarding your question, you have asked for 2 scf steps and two geometry/cell steps. nstep = 2 electron_maxstep = 2 The code prints a *Final* geometry after reaching all convergence criteria, which are likely not met after two steps. HTH Giuseppe Quoting dldu...@uco.es: Dear all, I'm working with a perovskite, doing preliminary calculations. That calculations are not needed to be converged, but at least to work properly for further optimization. I'm trying to do a vc-relax in the perovskite, in order to obtain the optimal geometry. However, at the end, I don't have any geometry information. I have made it with silicon, for instance, and it works. This is my .in: calculation = 'vc-relax' outdir = '/tmp/' pseudo_dir = '/home/dlduran/ENERGIAS_RENOVABLES/PSEUDOPOTENCIALES/' etot_conv_thr = 1e-1 forc_conv_thr = 1e-1 nstep = 2 ! default = 50 / ibrav = 2 a = 12.16160 nat = 114 ntyp = 5 ecutwfc = 10.0 ecutrho = 40.0 ! it should be 4*ecutwfc / CELL_PARAMETERS angstrom 6.0808000 -4.0981000 0.000 6.0808000 4.0981000 0.000 -0.461178449508037 0.002 31.372210470378228 electron_maxstep = 2 ! default = 100 / / cell_dofree='ibrav' / ATOMIC_SPECIES Br 79.90400 Br.pbe-dn-kjpaw_psl.1.0.0.UPF C 12.01060 C.pbe-n-kjpaw_psl.1.0.0.UPF Pb 207.2 Pb.pbe-dn-kjpaw_psl.1.0.0.UPF H1.00750 H.pbe-kjpaw_psl.1.0.0.UPF N 14.00650 N.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Pb 0.4555900 0.0640900 0.0367500 ... H 0.5364200 0.7330400 0.9495800 K_POINTS (automatic) 1 1 1 1 1 1 Any help is kindly appreciated ... Best regards, David. -- David López Durán Department of Physics University of Córdoba, Spain Phone: +34 957 21 20 32 https://es.linkedin.com/in/davidlopezduran ___ 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 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: ___ 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] no geometry information at the end
Dear all, I'm working with a perovskite, doing preliminary calculations. That calculations are not needed to be converged, but at least to work properly for further optimization. I'm trying to do a vc-relax in the perovskite, in order to obtain the optimal geometry. However, at the end, I don't have any geometry information. I have made it with silicon, for instance, and it works. This is my .in: calculation = 'vc-relax' outdir = '/tmp/' pseudo_dir = '/home/dlduran/ENERGIAS_RENOVABLES/PSEUDOPOTENCIALES/' etot_conv_thr = 1e-1 forc_conv_thr = 1e-1 nstep = 2 ! default = 50 / ibrav = 2 a = 12.16160 nat = 114 ntyp = 5 ecutwfc = 10.0 ecutrho = 40.0 ! it should be 4*ecutwfc / CELL_PARAMETERS angstrom 6.0808000 -4.0981000 0.000 6.0808000 4.0981000 0.000 -0.461178449508037 0.002 31.372210470378228 electron_maxstep = 2 ! default = 100 / / cell_dofree='ibrav' / ATOMIC_SPECIES Br 79.90400 Br.pbe-dn-kjpaw_psl.1.0.0.UPF C 12.01060 C.pbe-n-kjpaw_psl.1.0.0.UPF Pb 207.2 Pb.pbe-dn-kjpaw_psl.1.0.0.UPF H1.00750 H.pbe-kjpaw_psl.1.0.0.UPF N 14.00650 N.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Pb 0.4555900 0.0640900 0.0367500 ... H 0.5364200 0.7330400 0.9495800 K_POINTS (automatic) 1 1 1 1 1 1 Any help is kindly appreciated ... Best regards, David. -- David López Durán Department of Physics University of Córdoba, Spain Phone: +34 957 21 20 32 https://es.linkedin.com/in/davidlopezduran ___ 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
