Re: [QE-users] Guidance Required for modelling CaCO3
Hello. I have tried with the pbesol pseudopotentials in each case and it has run successfully. Actually I am interested in building a model using Ni/CaTiO3/CaO and studying the adsorption of CO2 on this. I want to calculate the adsorption energies of the adsorbed species on the surface to conclude about the reaction pathway. Could you please guide me how to do this step by step? I am a beginner in quantum espresso and will appreciate your help. Thank you. Sincerely, Saiyed Tasnim Md Fahim, Ph.D. Student, Environmental Engineering, University of Southern California. On Wed, Dec 13, 2023 at 3:30 AM Paolo Giannozzi wrote: > On 12/13/23 01:49, Saiyed Tasnim Md Fahim wrote: > > > I am getting the following error: > > I am getting a different one with your data: > > Error in routine average_pp (1): > Fully relativistic PPs, need spin-orbit calc. (lspinorb=.true.) > > Paolo > -- > Paolo Giannozzi, DMIF, Univ. Udine, Italy > *** AVAILABLE POST-DOC POSITION: > *** > https://urldefense.com/v3/__https://physicslab.uniud.it/persone/paolo-giannozzi/advert__;!!LIr3w8kk_Xxm!voyNlHlrz75drm7OiBKyDhnnlZRZN3ZRYTVsNLGJdhRtxkzDTeaRMMt-KqyJUVKnZCw_3sPWWkqHTvuGe6hIDnwSsw$ > > > > > At line 813 of file xmltools.f90 > > > > Fortran runtime error: End of file > > > > > > I have used the following input file: > > > > > > > > calculation = 'scf' > > > > etot_conv_thr = 3.00d-04 > > > > forc_conv_thr = 1.00d-04 > > > > outdir = './.' > > > > prefix = 'calcite2' > > > > pseudo_dir = './.' > > > > tprnfor = .true. > > > > tstress = .true. > > > > verbosity = 'high' > > > > / > > > > > > > > degauss = 1.4699723600d-02 > > > > ecutrho = 4.00d+02 > > > > ecutwfc = 5.00d+01 > > > > ibrav = 0 > > > > nat = 30 > > > > nosym = .false. > > > > ntyp = 3 > > > > occupations = 'smearing' > > > > smearing = 'cold' > > > > / > > > > > > > > conv_thr = 6.00d-09 > > > > electron_maxstep = 80 > > > > mixing_beta = 4.00d-01 > > > > / > > > > ATOMIC_SPECIES > > > > C 12.0107 C.pbesol-n-kjpaw_psl.1.0.0.UPF > > > > Ca 40.078 Ca.rel-pbesol-spn-kjpaw_psl.1.0.0.UPF > > > > O 15.9994 O.pbesol-n-kjpaw_psl.1.0.0.UPF > > > > ATOMIC_POSITIONS crystal > > > > Ca 0.00 0.666700 0.166700 > > Ca 0.00 0.00 0.00 > > > > Ca 0.00 0.00 0.50 > > > > Ca 0.666700 0.00 0.00 > > > > Ca 0.666700 0.00 0.833300 > > > > Ca 0.00 0.666700 0.666700 > > > > C 0.666700 0.00 0.083300 > > > > C 0.00 0.00 0.25 > > > > C 0.00 0.666700 0.416700 > > > > C 0.666700 0.00 0.583300 > > > > C 0.00 0.00 0.75 > > > > C 0.00 0.666700 0.916700 > > > > O 0.666700 0.0755010400 0.083300 > > > > O 0.9244989600 0.5911656200 0.083300 > > > > O 0.2578322900 0.00 0.25 > > > > O -0.00 0.2578322900 0.25 > > > > O 0.7421677100 0.7421677100 0.25 > > > > O 0.4088343800 0.00 0.083300 > > > > O 0.00 0.4088343800 0.416700 > > > > O 0.5911656200 0.9244989600 0.416700 > > > > O 0.9244989600 0.00 0.583300 > > > > O 0.666700 0.5911656200 0.583300 > > > > O 0.4088343800 0.0755010400 0.583300 > > > > O 0.0755010400 0.666700 0.416700 > > > > O 0.00 0.7421677100 0.75 > > > > O 0.2578322900 0.2578322900 0.75 > > > > O 0.5911656200 0.666700 0.916700 > > > > O 0.00 0.9244989600 0.916700 > > > > O 0.0755010400 0.4088343800 0.916700 > > > > O 0.7421677100 0.00 0.75 > > > > K_POINTS automatic > > > > 8 8 2 0 0 0 > > > > CELL_PARAMETERS angstrom > > > > 5.0068012800 0.00 0.00 > > > > -2.5034006400 4.3360171002 0.00 > > > > 0.00 0.00 16.9901279000 > > > > > > I generated the input file from the pwscf input generator as a starting > > point. Does anyone know how to solve the problem? > > > > > > > > Sincerely, > > Saiyed Tasnim Md Fahim, > > Ph.D. Student, > > Environmental Engineering, > > University of Southern California. > > > > ___ > > 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__;!!LIr3w8kk_Xxm!voyNlHlrz75drm7OiBKyDhnnlZRZN3ZRYTVsNLGJdhRtxkzDTeaRMMt-KqyJUVKnZCw_3sPWWkqHTvuGe6hY75JRMg$ > ) > > users mailing list users@lists.quantum-espresso.org > > >
Re: [QE-users] Guidance Required for modelling CaCO3
On 12/13/23 01:49, Saiyed Tasnim Md Fahim wrote: I am getting the following error: I am getting a different one with your data: Error in routine average_pp (1): Fully relativistic PPs, need spin-orbit calc. (lspinorb=.true.) Paolo -- Paolo Giannozzi, DMIF, Univ. Udine, Italy *** AVAILABLE POST-DOC POSITION: *** https://physicslab.uniud.it/persone/paolo-giannozzi/advert At line 813 of file xmltools.f90 Fortran runtime error: End of file I have used the following input file: calculation = 'scf' etot_conv_thr = 3.00d-04 forc_conv_thr = 1.00d-04 outdir = './.' prefix = 'calcite2' pseudo_dir = './.' tprnfor = .true. tstress = .true. verbosity = 'high' / degauss = 1.4699723600d-02 ecutrho = 4.00d+02 ecutwfc = 5.00d+01 ibrav = 0 nat = 30 nosym = .false. ntyp = 3 occupations = 'smearing' smearing = 'cold' / conv_thr = 6.00d-09 electron_maxstep = 80 mixing_beta = 4.00d-01 / ATOMIC_SPECIES C 12.0107 C.pbesol-n-kjpaw_psl.1.0.0.UPF Ca 40.078 Ca.rel-pbesol-spn-kjpaw_psl.1.0.0.UPF O 15.9994 O.pbesol-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Ca 0.00 0.666700 0.166700 Ca 0.00 0.00 0.00 Ca 0.00 0.00 0.50 Ca 0.666700 0.00 0.00 Ca 0.666700 0.00 0.833300 Ca 0.00 0.666700 0.666700 C 0.666700 0.00 0.083300 C 0.00 0.00 0.25 C 0.00 0.666700 0.416700 C 0.666700 0.00 0.583300 C 0.00 0.00 0.75 C 0.00 0.666700 0.916700 O 0.666700 0.0755010400 0.083300 O 0.9244989600 0.5911656200 0.083300 O 0.2578322900 0.00 0.25 O -0.00 0.2578322900 0.25 O 0.7421677100 0.7421677100 0.25 O 0.4088343800 0.00 0.083300 O 0.00 0.4088343800 0.416700 O 0.5911656200 0.9244989600 0.416700 O 0.9244989600 0.00 0.583300 O 0.666700 0.5911656200 0.583300 O 0.4088343800 0.0755010400 0.583300 O 0.0755010400 0.666700 0.416700 O 0.00 0.7421677100 0.75 O 0.2578322900 0.2578322900 0.75 O 0.5911656200 0.666700 0.916700 O 0.00 0.9244989600 0.916700 O 0.0755010400 0.4088343800 0.916700 O 0.7421677100 0.00 0.75 K_POINTS automatic 8 8 2 0 0 0 CELL_PARAMETERS angstrom 5.0068012800 0.00 0.00 -2.5034006400 4.3360171002 0.00 0.00 0.00 16.9901279000 I generated the input file from the pwscf input generator as a starting point. Does anyone know how to solve the problem? Sincerely, Saiyed Tasnim Md Fahim, Ph.D. Student, Environmental Engineering, University of Southern California. ___ 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 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Guidance Required for modelling CaCO3
Hello It might be a problem reading one of the pseudopotential files. Could you check that they are regularly terminated? From: users on behalf of Saiyed Tasnim Md Fahim Sent: Wednesday, December 13, 2023 01:49 To: users@lists.quantum-espresso.org Subject: [QE-users] Guidance Required for modelling CaCO3 Dear QE users, I am trying to model the Calcite structure for adsorption study in quantum espresso. I am getting the following error: At line 813 of file xmltools.f90 Fortran runtime error: End of file I have used the following input file: calculation = 'scf' etot_conv_thr = 3.00d-04 forc_conv_thr = 1.00d-04 outdir = './.' prefix = 'calcite2' pseudo_dir = './.' tprnfor = .true. tstress = .true. verbosity = 'high' / degauss = 1.4699723600d-02 ecutrho = 4.00d+02 ecutwfc = 5.00d+01 ibrav = 0 nat = 30 nosym = .false. ntyp = 3 occupations = 'smearing' smearing = 'cold' / conv_thr = 6.00d-09 electron_maxstep = 80 mixing_beta = 4.00d-01 / ATOMIC_SPECIES C 12.0107 C.pbesol-n-kjpaw_psl.1.0.0.UPF Ca 40.078 Ca.rel-pbesol-spn-kjpaw_psl.1.0.0.UPF O 15.9994 O.pbesol-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Ca 0.00 0.666700 0.166700 Ca 0.00 0.00 0.00 Ca 0.00 0.00 0.50 Ca 0.666700 0.00 0.00 Ca 0.666700 0.00 0.833300 Ca 0.00 0.666700 0.666700 C 0.666700 0.00 0.083300 C 0.00 0.00 0.25 C 0.00 0.666700 0.416700 C 0.666700 0.00 0.583300 C 0.00 0.00 0.75 C 0.00 0.666700 0.916700 O 0.666700 0.0755010400 0.083300 O 0.9244989600 0.5911656200 0.083300 O 0.2578322900 0.00 0.25 O -0.00 0.2578322900 0.25 O 0.7421677100 0.7421677100 0.25 O 0.4088343800 0.00 0.083300 O 0.00 0.4088343800 0.416700 O 0.5911656200 0.9244989600 0.416700 O 0.9244989600 0.00 0.583300 O 0.666700 0.5911656200 0.583300 O 0.4088343800 0.0755010400 0.583300 O 0.0755010400 0.666700 0.416700 O 0.00 0.7421677100 0.75 O 0.2578322900 0.2578322900 0.75 O 0.5911656200 0.666700 0.916700 O 0.00 0.9244989600 0.916700 O 0.0755010400 0.4088343800 0.916700 O 0.7421677100 0.00 0.75 K_POINTS automatic 8 8 2 0 0 0 CELL_PARAMETERS angstrom 5.0068012800 0.00 0.00 -2.5034006400 4.3360171002 0.00 0.00 0.00 16.9901279000 I generated the input file from the pwscf input generator as a starting point. Does anyone know how to solve the problem? Sincerely, Saiyed Tasnim Md Fahim, Ph.D. Student, Environmental Engineering, University of Southern California. ___ 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] Guidance Required for modelling CaCO3
Dear QE users, I am trying to model the Calcite structure for adsorption study in quantum espresso. I am getting the following error: At line 813 of file xmltools.f90 Fortran runtime error: End of file I have used the following input file: calculation = 'scf' etot_conv_thr = 3.00d-04 forc_conv_thr = 1.00d-04 outdir = './.' prefix = 'calcite2' pseudo_dir = './.' tprnfor = .true. tstress = .true. verbosity = 'high' / degauss = 1.4699723600d-02 ecutrho = 4.00d+02 ecutwfc = 5.00d+01 ibrav = 0 nat = 30 nosym = .false. ntyp = 3 occupations = 'smearing' smearing = 'cold' / conv_thr = 6.00d-09 electron_maxstep = 80 mixing_beta = 4.00d-01 / ATOMIC_SPECIES C 12.0107 C.pbesol-n-kjpaw_psl.1.0.0.UPF Ca 40.078 Ca.rel-pbesol-spn-kjpaw_psl.1.0.0.UPF O 15.9994 O.pbesol-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Ca 0.00 0.666700 0.166700 Ca 0.00 0.00 0.00 Ca 0.00 0.00 0.50 Ca 0.666700 0.00 0.00 Ca 0.666700 0.00 0.833300 Ca 0.00 0.666700 0.666700 C 0.666700 0.00 0.083300 C 0.00 0.00 0.25 C 0.00 0.666700 0.416700 C 0.666700 0.00 0.583300 C 0.00 0.00 0.75 C 0.00 0.666700 0.916700 O 0.666700 0.0755010400 0.083300 O 0.9244989600 0.5911656200 0.083300 O 0.2578322900 0.00 0.25 O -0.00 0.2578322900 0.25 O 0.7421677100 0.7421677100 0.25 O 0.4088343800 0.00 0.083300 O 0.00 0.4088343800 0.416700 O 0.5911656200 0.9244989600 0.416700 O 0.9244989600 0.00 0.583300 O 0.666700 0.5911656200 0.583300 O 0.4088343800 0.0755010400 0.583300 O 0.0755010400 0.666700 0.416700 O 0.00 0.7421677100 0.75 O 0.2578322900 0.2578322900 0.75 O 0.5911656200 0.666700 0.916700 O 0.00 0.9244989600 0.916700 O 0.0755010400 0.4088343800 0.916700 O 0.7421677100 0.00 0.75 K_POINTS automatic 8 8 2 0 0 0 CELL_PARAMETERS angstrom 5.0068012800 0.00 0.00 -2.5034006400 4.3360171002 0.00 0.00 0.00 16.9901279000 I generated the input file from the pwscf input generator as a starting point. Does anyone know how to solve the problem? Sincerely, Saiyed Tasnim Md Fahim, Ph.D. Student, Environmental Engineering, University of Southern California. ___ 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
