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lattice: sh-H110M-DS2: /Documents/new simulations/nbnb_ nbnb Progran PHSCF v.6.2 (svn rev. 14038) starts on 7Aug This program is part of the open-sour for quantum sinulation of materials; please cite ce Quantum ESPRES "P. Gannozzt et al., J. Phys. :Condens. Matter 21 3 "P. Giannozzi et al., J. Phys. :Condens. Matter 29 4 URL http://www.quantum-espresso.org", in publications or presentations arising from this work. http://www.quantum-espresso.org/quote Parallel version (MPI), running on 2 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/ninage Waiting for input... Reading input from standard input 2 Current dimensions of program PWSCF are: Max number of different atonic species (ntypx)10 Max number of k-points (npk) = 40000 Max angular monentun in pseudopotentials (lmaxx) file Nb.pbe-spn-kjpaw psl.1.0.0.UPF: wavefunction(s) 49 Subspace diagonalization in iterative solution of the eigenvalue pr a serial algorithn will be used Parallelization info sticks: dense smooth densesmooth PW 7180 1852 71811853 14361 14361 37θ5 G-vecS Max sum 7180 7181 647115647115 84548 647116 647116 84553 1294231 1294231 169101 bravais lattice index lettice parameter (alat) = 46272.2229 (a.u.n3 sit-cell volume number of atoms/cell number of atomic types number of electrons number of Kohn-Sham states= kinetic-energy cutoff charge density cutoff convergence threshold mixing beta 28 364 . θθ 218 35.0000 Ry 0.8000 numbe「of iterations used = 8 TF mixing Exchange-correlation =SLA PW PBX PBC ( 1 4 3 4θθ) ceudn(4) 0.000000 celldn( 5) 0.000088 celldn(6) crystal axes: (cart. coord. in untts of alat) Ο.000000 rectprocal axes: (cart. coord. in units 2 pi/alat) Rainbow Terminal
lattice: sh-H110M-DS2: /Documents/new simulations/nbnb_ nbnb
 Progran PHSCF v.6.2 (svn rev. 14038) starts on 7Aug
 This program is part of the open-sour
 for quantum sinulation of materials; please cite
 ce Quantum ESPRES
 "P. Gannozzt et al., J. Phys. :Condens. Matter 21 3
 "P. Giannozzi et al., J. Phys. :Condens. Matter 29 4
 URL http://www.quantum-espresso.org",
 in publications or presentations arising from this work.
 http://www.quantum-espresso.org/quote
 Parallel version (MPI), running on
 2 processors
 MPI processes distributed on 1 nodes
 R & G space division: proc/nbgrp/npool/ninage
 Waiting for input...
 Reading input from standard input
 2
 Current dimensions of program PWSCF are:
 Max number of different atonic species (ntypx)10
 Max number of k-points (npk) = 40000
 Max angular monentun in pseudopotentials (lmaxx)
 file Nb.pbe-spn-kjpaw psl.1.0.0.UPF: wavefunction(s) 49
 Subspace diagonalization in iterative solution of the eigenvalue pr
 a serial algorithn will be used
 Parallelization info
 sticks:
 dense smooth
 densesmooth
 PW
 7180 1852
 71811853
 14361 14361 37θ5
 G-vecS
 Max
 sum
 7180
 7181
 647115647115 84548
 647116 647116 84553
 1294231 1294231 169101
 bravais lattice index
 lettice parameter (alat)
 = 46272.2229 (a.u.n3
 sit-cell volume
 number of atoms/cell
 number of atomic types
 number of electrons
 number of Kohn-Sham states=
 kinetic-energy cutoff
 charge density cutoff
 convergence threshold
 mixing beta
 28
 364 . θθ
 218
 35.0000 Ry
 0.8000
 numbe「of iterations used =
 8 TF
 mixing
 Exchange-correlation
 =SLA PW PBX PBC ( 1 4 3 4θθ)
 ceudn(4) 0.000000 celldn( 5) 0.000088 celldn(6)
 crystal axes: (cart. coord. in untts of alat)
 Ο.000000
 rectprocal axes: (cart. coord. in units 2 pi/alat)
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