mirror of https://gitlab.com/QEF/q-e.git
533 lines
21 KiB
Plaintext
533 lines
21 KiB
Plaintext
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Program PWSCF v.7.0 starts on 25Jan2022 at 14:37:26
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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164 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 4
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Message from routine setup:
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using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
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R & G space division: proc/nbgrp/npool/nimage = 4
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 975 975 244 44983 44983 5620
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Max 977 977 245 44984 44984 5623
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Sum 3905 3905 979 179933 179933 22489
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Using Slab Decomposition
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bravais-lattice index = 0
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lattice parameter (alat) = 17.9792 a.u.
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unit-cell volume = 4410.1647 (a.u.)^3
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number of atoms/cell = 3
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number of atomic types = 2
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number of electrons = 8.00 (up: 4.00, down: 4.00)
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 45.0000 Ry
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charge density cutoff = 180.0000 Ry
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scf convergence threshold = 5.0E-13
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Assuming isolated system, Martyna-Tuckerman method
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celldm(1)= 17.979232 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 0.840848 0.000000 )
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a(3) = ( 0.000000 0.000000 0.902451 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.189275 0.000000 )
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b(3) = ( 0.000000 0.000000 1.108093 )
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PseudoPot. # 1 for H read from file:
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/home/nicola/Scrivania/CODES/git/koopmans/quantum_espresso/qe_koopmans/pseudo/H_ONCV_PBE-1.0.upf
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MD5 check sum: 10f92816c437af099bca1a183851adc8
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Pseudo is Norm-conserving, Zval = 1.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 602 points, 2 beta functions with:
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l(1) = 0
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l(2) = 0
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PseudoPot. # 2 for O read from file:
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/home/nicola/Scrivania/CODES/git/koopmans/quantum_espresso/qe_koopmans/pseudo/O_ONCV_PBE-1.0.upf
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MD5 check sum: 80a85145cbbb6f60b39549a50e3ff56c
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Pseudo is Norm-conserving, Zval = 6.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 602 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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atomic species valence mass pseudopotential
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H 1.00 1.00000 H ( 1.00)
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O 6.00 1.00000 O ( 1.00)
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Starting magnetic structure
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atomic species magnetization
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H 0.000
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O 0.000
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2 Sym. Ops. (no inversion) found ( 1 have fractional translation)
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 inv. 180 deg rotation - cart. axis [0,1,0]
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cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 )
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( 0 -1 0 ) ( 0.5000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.4204242 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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Cartesian axes
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site n. atom positions (alat units)
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1 O tau( 1) = ( 0.7102121 0.6306363 0.6203692 )
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2 H tau( 2) = ( 0.7897879 0.6306363 0.6819719 )
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3 H tau( 3) = ( 0.6306363 0.6306363 0.6819719 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 O tau( 1) = ( 0.7102121 0.7500000 0.6874270 )
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2 H tau( 2) = ( 0.7897879 0.7500000 0.7556885 )
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3 H tau( 3) = ( 0.6306363 0.7500000 0.7556885 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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Dense grid: 179933 G-vectors FFT dimensions: ( 80, 72, 72)
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Dynamical RAM for wfc: 0.69 MB
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Dynamical RAM for wfc (w. buffer): 2.06 MB
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Dynamical RAM for str. fact: 1.37 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 1.03 MB
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Dynamical RAM for qrad: 0.62 MB
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Dynamical RAM for rho,v,vnew: 8.86 MB
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Dynamical RAM for rhoin: 2.95 MB
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Dynamical RAM for rho*nmix: 21.96 MB
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Dynamical RAM for G-vectors: 2.92 MB
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Dynamical RAM for h,s,v(r/c): 0.01 MB
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Dynamical RAM for <psi|beta>: 0.00 MB
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Dynamical RAM for psi: 1.37 MB
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Dynamical RAM for hpsi: 1.37 MB
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Dynamical RAM for wfcinit/wfcrot: 1.37 MB
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Estimated static dynamical RAM per process > 26.62 MB
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Estimated max dynamical RAM per process > 51.34 MB
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Estimated total dynamical RAM > 205.36 MB
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Generating pointlists ...
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new r_m : 0.0415 (alat units) 0.7463 (a.u.) for type 1
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new r_m : 0.0415 (alat units) 0.7463 (a.u.) for type 2
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Initial potential from superposition of free atoms
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starting charge 7.9948, renormalised to 8.0000
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negative rho (up, down): 3.882E-03 3.882E-03
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Starting wfcs are random
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total cpu time spent up to now is 1.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 45.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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72 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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235 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.00E-02, avg # of iterations = 13.5
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negative rho (up, down): 7.419E-04 9.060E-04
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total cpu time spent up to now is 2.7 secs
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total energy = -34.10257755 Ry
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estimated scf accuracy < 0.24863044 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 0.09 Bohr mag/cell
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iteration # 2 ecut= 45.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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96 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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164 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.11E-03, avg # of iterations = 2.0
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negative rho (up, down): 2.405E-04 3.051E-04
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total cpu time spent up to now is 3.2 secs
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total energy = -34.15776368 Ry
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estimated scf accuracy < 0.03924515 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 0.02 Bohr mag/cell
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iteration # 3 ecut= 45.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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99 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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153 MiB available memory on the node where the printing process lives
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------------------
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ethr = 4.91E-04, avg # of iterations = 10.0
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negative rho (up, down): 8.080E-06 1.170E-05
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total cpu time spent up to now is 4.0 secs
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total energy = -34.16647676 Ry
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estimated scf accuracy < 0.00183134 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 0.01 Bohr mag/cell
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iteration # 4 ecut= 45.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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101 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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147 MiB available memory on the node where the printing process lives
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------------------
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ethr = 2.29E-05, avg # of iterations = 15.0
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negative rho (up, down): 3.235E-07 4.698E-07
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total cpu time spent up to now is 5.0 secs
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total energy = -34.16685329 Ry
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estimated scf accuracy < 0.00001671 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 0.01 Bohr mag/cell
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iteration # 5 ecut= 45.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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104 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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141 MiB available memory on the node where the printing process lives
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------------------
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c_bands: 1 eigenvalues not converged
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c_bands: 1 eigenvalues not converged
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ethr = 2.09E-07, avg # of iterations = 20.0
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total cpu time spent up to now is 6.2 secs
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total energy = -34.16686640 Ry
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estimated scf accuracy < 0.00000390 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 6 ecut= 45.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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107 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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149 MiB available memory on the node where the printing process lives
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------------------
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ethr = 4.87E-08, avg # of iterations = 2.5
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total cpu time spent up to now is 6.9 secs
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total energy = -34.16686773 Ry
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estimated scf accuracy < 0.00000017 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 7 ecut= 45.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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110 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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149 MiB available memory on the node where the printing process lives
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------------------
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ethr = 2.08E-09, avg # of iterations = 2.5
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total cpu time spent up to now is 7.5 secs
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total energy = -34.16686784 Ry
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estimated scf accuracy < 0.00000005 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 8 ecut= 45.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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113 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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159 MiB available memory on the node where the printing process lives
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------------------
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ethr = 5.65E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 8.1 secs
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total energy = -34.16686786 Ry
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estimated scf accuracy < 2.6E-09 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 9 ecut= 45.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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115 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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148 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.28E-11, avg # of iterations = 3.0
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total cpu time spent up to now is 8.8 secs
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total energy = -34.16686786 Ry
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estimated scf accuracy < 9.8E-10 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 10 ecut= 45.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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118 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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178 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.23E-11, avg # of iterations = 2.5
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total cpu time spent up to now is 9.4 secs
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total energy = -34.16686786 Ry
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estimated scf accuracy < 3.6E-11 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 11 ecut= 45.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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118 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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177 MiB available memory on the node where the printing process lives
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------------------
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ethr = 4.52E-13, avg # of iterations = 3.5
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total cpu time spent up to now is 10.0 secs
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total energy = -34.16686786 Ry
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estimated scf accuracy < 2.3E-12 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 12 ecut= 45.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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118 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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177 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.00E-13, avg # of iterations = 3.0
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Magnetic moment per site (integrated on atomic sphere of radius R)
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atom 1 (R=0.042) charge= 1.8068 magn= -0.0000
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atom 2 (R=0.042) charge= 0.4040 magn= 0.0000
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atom 3 (R=0.042) charge= 0.3993 magn= 0.0000
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total cpu time spent up to now is 10.6 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 22489 PWs) bands (ev):
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-25.6700 -13.2882 -9.3857 -7.2493 -1.1031 0.7109 0.7933 1.4578
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 22489 PWs) bands (ev):
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-25.6700 -13.2882 -9.3857 -7.2493 -1.1031 0.7109 0.7933 1.4559
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
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highest occupied, lowest unoccupied level (ev): -7.2493 -1.1031
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! total energy = -34.16686786 Ry
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estimated scf accuracy < 1.6E-13 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -82.16670649 Ry
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hartree contribution = 42.45184118 Ry
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xc contribution = -8.41559737 Ry
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ewald contribution = 13.96359482 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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convergence has been achieved in 12 iterations
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Writing all to output data dir /home/nicola/Scrivania/CODES/git/koopmans/quantum_espresso/qe_koopmans/tempdir/h2o.save/
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init_run : 0.92s CPU 1.19s WALL ( 1 calls)
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electrons : 8.83s CPU 9.42s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.09s CPU 0.10s WALL ( 1 calls)
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wfcinit:wfcr : 0.09s CPU 0.09s WALL ( 2 calls)
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potinit : 0.46s CPU 0.69s WALL ( 1 calls)
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hinit0 : 0.25s CPU 0.27s WALL ( 1 calls)
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Called by electrons:
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c_bands : 4.94s CPU 5.19s WALL ( 12 calls)
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sum_band : 1.17s CPU 1.24s WALL ( 12 calls)
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v_of_rho : 2.14s CPU 2.41s WALL ( 13 calls)
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v_h : 0.11s CPU 0.11s WALL ( 13 calls)
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v_xc : 2.03s CPU 2.29s WALL ( 13 calls)
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mix_rho : 0.62s CPU 0.79s WALL ( 12 calls)
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Called by c_bands:
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init_us_2 : 0.05s CPU 0.06s WALL ( 50 calls)
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init_us_2:cp : 0.05s CPU 0.06s WALL ( 50 calls)
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cegterg : 4.84s CPU 5.08s WALL ( 24 calls)
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Called by sum_band:
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|
sum_band:wei : 0.00s CPU 0.00s WALL ( 12 calls)
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|
sum_band:loo : 0.65s CPU 0.68s WALL ( 12 calls)
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|
sum_band:buf : 0.01s CPU 0.01s WALL ( 24 calls)
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|
sum_band:ini : 0.03s CPU 0.03s WALL ( 24 calls)
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Called by *egterg:
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|
cdiaghg : 0.03s CPU 0.03s WALL ( 183 calls)
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|
cegterg:over : 0.14s CPU 0.15s WALL ( 159 calls)
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|
cegterg:upda : 0.09s CPU 0.10s WALL ( 159 calls)
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|
cegterg:last : 0.14s CPU 0.14s WALL ( 85 calls)
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|
h_psi : 4.42s CPU 4.64s WALL ( 185 calls)
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|
g_psi : 0.02s CPU 0.02s WALL ( 159 calls)
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|
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Called by h_psi:
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|
h_psi:calbec : 0.10s CPU 0.11s WALL ( 185 calls)
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|
vloc_psi : 4.22s CPU 4.42s WALL ( 185 calls)
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|
add_vuspsi : 0.07s CPU 0.07s WALL ( 185 calls)
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|
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|
General routines
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|
calbec : 0.10s CPU 0.11s WALL ( 185 calls)
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|
fft : 1.36s CPU 1.56s WALL ( 245 calls)
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ffts : 0.14s CPU 0.17s WALL ( 24 calls)
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fftw : 3.91s CPU 4.10s WALL ( 1772 calls)
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Parallel routines
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|
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PWSCF : 9.81s CPU 10.71s WALL
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|
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|
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This run was terminated on: 14:37:36 25Jan2022
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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