mirror of https://gitlab.com/QEF/q-e.git
277 lines
10 KiB
Plaintext
277 lines
10 KiB
Plaintext
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Program PWSCF v.6.3 starts on 6Sep2018 at 12:17:10
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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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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 8 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 8
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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) = 3
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file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
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gamma-point specific algorithms are used
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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 396 396 98 16878 16878 2106
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Max 400 400 100 16882 16882 2112
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Sum 3181 3181 793 135043 135043 16879
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bravais-lattice index = 1
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lattice parameter (alat) = 20.0000 a.u.
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unit-cell volume = 8000.0000 (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
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number of Kohn-Sham states= 20
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 100.0000 Ry
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convergence threshold = 1.0E-10
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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 = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 20.000000 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 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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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 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for H read from file:
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/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/H.pz-vbc.UPF
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MD5 check sum: 214a6b95916d88b641f101a50f552131
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Pseudo is Norm-conserving, Zval = 1.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 131 points, 0 beta functions with:
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PseudoPot. # 2 for O read from file:
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/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/O.pz-mt.UPF
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MD5 check sum: 8c354c8a97a60fa5393ee8ece86a507f
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Pseudo is Norm-conserving, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 921 points, 1 beta functions with:
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l(1) = 0
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atomic species valence mass pseudopotential
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H 1.00 1.00800 H ( 1.00)
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O 6.00 15.99900 O ( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 H tau( 1) = ( 0.5792105 0.5762342 0.5060545 )
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2 H tau( 2) = ( 0.4328890 0.5762342 0.5060545 )
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3 O tau( 3) = ( 0.5060498 0.5189093 0.5060545 )
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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 = 2.0000000
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Dense grid: 67522 G-vectors FFT dimensions: ( 64, 64, 64)
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Estimated max dynamical RAM per process > 9.13 MB
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Estimated total dynamical RAM > 73.01 MB
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Initial potential from superposition of free atoms
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starting charge 7.99995, renormalised to 8.00000
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negative rho (up, down): 2.030E-01 0.000E+00
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Starting wfcs are 6 randomized atomic wfcs + 14 random wfcs
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total cpu time spent up to now is 0.1 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 14.0
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negative rho (up, down): 5.707E-02 0.000E+00
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total cpu time spent up to now is 0.2 secs
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total energy = -33.04069216 Ry
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Harris-Foulkes estimate = -33.09844025 Ry
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estimated scf accuracy < 0.13885386 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.74E-03, avg # of iterations = 1.0
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negative rho (up, down): 8.382E-03 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -33.04402342 Ry
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Harris-Foulkes estimate = -33.04800608 Ry
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estimated scf accuracy < 0.00920859 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.15E-04, avg # of iterations = 3.0
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negative rho (up, down): 2.003E-03 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -33.04468924 Ry
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Harris-Foulkes estimate = -33.04639440 Ry
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estimated scf accuracy < 0.00336101 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.20E-05, avg # of iterations = 9.0
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negative rho (up, down): 3.741E-05 0.000E+00
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total cpu time spent up to now is 0.4 secs
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total energy = -33.04542447 Ry
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Harris-Foulkes estimate = -33.04543139 Ry
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estimated scf accuracy < 0.00003342 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.18E-07, avg # of iterations = 4.0
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total cpu time spent up to now is 0.4 secs
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total energy = -33.04543375 Ry
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Harris-Foulkes estimate = -33.04543305 Ry
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estimated scf accuracy < 0.00000133 Ry
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iteration # 6 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.66E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 0.4 secs
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total energy = -33.04543393 Ry
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Harris-Foulkes estimate = -33.04543394 Ry
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estimated scf accuracy < 0.00000003 Ry
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iteration # 7 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.34E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 0.5 secs
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total energy = -33.04543394 Ry
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Harris-Foulkes estimate = -33.04543394 Ry
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estimated scf accuracy < 2.0E-09 Ry
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iteration # 8 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.51E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 0.5 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev):
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-27.6178 -12.6809 -9.4389 -6.8628 -1.1112 0.2555 0.7143 0.9649
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0.9737 1.0815 1.1323 1.7944 1.8940 2.1715 2.2089 2.2449
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2.2773 2.3581 2.4097 2.4643
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highest occupied, lowest unoccupied level (ev): -6.8628 -1.1112
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! total energy = -33.04543394 Ry
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Harris-Foulkes estimate = -33.04543394 Ry
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estimated scf accuracy < 4.2E-11 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -61.40158680 Ry
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hartree contribution = 31.71293040 Ry
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xc contribution = -7.89810659 Ry
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ewald contribution = 4.54132905 Ry
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convergence has been achieved in 8 iterations
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Writing output data file H2O.save/
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init_run : 0.06s CPU 0.06s WALL ( 1 calls)
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electrons : 0.34s CPU 0.35s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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hinit0 : 0.01s CPU 0.02s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.25s CPU 0.26s WALL ( 8 calls)
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sum_band : 0.04s CPU 0.04s WALL ( 8 calls)
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v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls)
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mix_rho : 0.02s CPU 0.02s WALL ( 8 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 17 calls)
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regterg : 0.25s CPU 0.26s WALL ( 8 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.19s CPU 0.19s WALL ( 46 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 37 calls)
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rdiaghg : 0.03s CPU 0.03s WALL ( 45 calls)
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Called by h_psi:
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h_psi:pot : 0.18s CPU 0.19s WALL ( 46 calls)
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 46 calls)
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vloc_psi : 0.18s CPU 0.19s WALL ( 46 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 46 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 46 calls)
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fft : 0.02s CPU 0.02s WALL ( 26 calls)
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ffts : 0.01s CPU 0.01s WALL ( 8 calls)
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fftw : 0.18s CPU 0.19s WALL ( 610 calls)
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Parallel routines
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fft_scatt_xy : 0.04s CPU 0.04s WALL ( 644 calls)
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fft_scatt_yz : 0.06s CPU 0.05s WALL ( 644 calls)
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PWSCF : 0.48s CPU 0.51s WALL
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This run was terminated on: 12:17:11 6Sep2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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