mirror of https://gitlab.com/QEF/q-e.git
236 lines
8.7 KiB
Plaintext
236 lines
8.7 KiB
Plaintext
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Program PWSCF v.6.3 starts on 19Jan2019 at 9:20: 6
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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 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Reading input from lattice-ibrav13-kauto.in
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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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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 332 332 95 6290 6290 963
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Max 333 333 96 6291 6291 964
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Sum 1329 1329 383 25161 25161 3853
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bravais-lattice index = 13
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lattice parameter (alat) = 10.0000 a.u.
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unit-cell volume = 1492.4812 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 2.00
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number of Kohn-Sham states= 4
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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-08
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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)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
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celldm(4)= 0.100000 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) = ( 0.500000 0.000000 -1.000000 )
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a(2) = ( 0.150000 1.492481 0.000000 )
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a(3) = ( 0.500000 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 -0.100504 -0.500000 )
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b(2) = ( 0.000000 0.670025 0.000000 )
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b(3) = ( 1.000000 -0.100504 0.500000 )
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PseudoPot. # 1 for H read from file:
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/home/giannozz/q-e/test-suite/..//pseudo/H.pz-vbc.UPF
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MD5 check sum: b4742c37e165d3c4b97552e3cd66ffd5
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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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atomic species valence mass pseudopotential
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H 1.00 1.00080 H ( 1.00)
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4 Sym. Ops., with inversion, 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) = ( 0.0000000 0.0000000 -0.0661404 )
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2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
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number of k points= 3
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.5000000 0.1172544 0.0000000), wk = 0.5000000
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k( 2) = ( 0.0000000 0.1675063 -0.2500000), wk = 1.0000000
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k( 3) = ( 0.5000000 -0.2177582 0.0000000), wk = 0.5000000
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Dense grid: 25161 G-vectors FFT dimensions: ( 36, 48, 36)
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Estimated max dynamical RAM per process > 4.27 MB
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Estimated total dynamical RAM > 17.09 MB
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Initial potential from superposition of free atoms
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starting charge 1.99995, renormalised to 2.00000
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negative rho (up, down): 1.481E-03 0.000E+00
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Starting wfcs are 2 randomized atomic wfcs + 2 random wfcs
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total cpu time spent up to now is 0.5 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 = 7.0
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negative rho (up, down): 4.228E-04 0.000E+00
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total cpu time spent up to now is 0.6 secs
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total energy = -2.22007206 Ry
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Harris-Foulkes estimate = -2.29022704 Ry
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estimated scf accuracy < 0.13314102 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 = 6.66E-03, avg # of iterations = 1.0
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negative rho (up, down): 6.676E-05 0.000E+00
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total cpu time spent up to now is 0.7 secs
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total energy = -2.23113448 Ry
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Harris-Foulkes estimate = -2.23156677 Ry
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estimated scf accuracy < 0.00094993 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 = 4.75E-05, avg # of iterations = 4.7
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negative rho (up, down): 7.157E-07 0.000E+00
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total cpu time spent up to now is 0.8 secs
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total energy = -2.23131937 Ry
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Harris-Foulkes estimate = -2.23131518 Ry
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estimated scf accuracy < 0.00000855 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 = 4.28E-07, avg # of iterations = 3.3
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total cpu time spent up to now is 0.9 secs
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total energy = -2.23131984 Ry
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Harris-Foulkes estimate = -2.23131999 Ry
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estimated scf accuracy < 0.00000039 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 = 1.97E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 1.0 secs
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End of self-consistent calculation
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k = 0.5000 0.1173 0.0000 ( 3175 PWs) bands (ev):
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-10.2133 0.5811 0.9993 1.7326
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k = 0.0000 0.1675-0.2500 ( 3139 PWs) bands (ev):
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-10.2229 -0.0915 0.7594 1.8039
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k = 0.5000-0.2178 0.0000 ( 3141 PWs) bands (ev):
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-10.2119 0.6715 0.9605 1.4582
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highest occupied, lowest unoccupied level (ev): -10.2119 -0.0915
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! total energy = -2.23131988 Ry
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Harris-Foulkes estimate = -2.23131988 Ry
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estimated scf accuracy < 7.3E-10 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -3.20422857 Ry
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hartree contribution = 1.70913778 Ry
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xc contribution = -1.31430751 Ry
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ewald contribution = 0.57807843 Ry
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convergence has been achieved in 5 iterations
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Writing output data file pwscf.save/
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init_run : 0.21s CPU 0.47s WALL ( 1 calls)
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electrons : 0.23s CPU 0.49s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
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potinit : 0.01s CPU 0.03s WALL ( 1 calls)
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hinit0 : 0.00s CPU 0.02s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.15s CPU 0.33s WALL ( 5 calls)
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sum_band : 0.03s CPU 0.07s WALL ( 5 calls)
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v_of_rho : 0.02s CPU 0.03s WALL ( 6 calls)
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mix_rho : 0.02s CPU 0.04s WALL ( 5 calls)
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Called by c_bands:
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cegterg : 0.15s CPU 0.32s WALL ( 15 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.12s CPU 0.27s WALL ( 69 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 51 calls)
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cdiaghg : 0.01s CPU 0.01s WALL ( 66 calls)
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Called by h_psi:
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h_psi:pot : 0.12s CPU 0.27s WALL ( 69 calls)
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vloc_psi : 0.11s CPU 0.27s WALL ( 69 calls)
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General routines
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fft : 0.01s CPU 0.03s WALL ( 17 calls)
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ffts : 0.00s CPU 0.00s WALL ( 5 calls)
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fftw : 0.12s CPU 0.29s WALL ( 488 calls)
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Parallel routines
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fft_scatt_xy : 0.01s CPU 0.02s WALL ( 510 calls)
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fft_scatt_yz : 0.07s CPU 0.23s WALL ( 510 calls)
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PWSCF : 0.47s CPU 1.00s WALL
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This run was terminated on: 9:20: 7 19Jan2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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