mirror of https://gitlab.com/QEF/q-e.git
239 lines
8.9 KiB
Plaintext
239 lines
8.9 KiB
Plaintext
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Program PWSCF v.6.3 starts on 19Jan2019 at 9:19:56
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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-ibrav11-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 248 248 72 6329 6329 1005
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Max 249 249 73 6331 6331 1009
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Sum 993 993 289 25319 25319 4025
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bravais-lattice index = 11
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lattice parameter (alat) = 10.0000 a.u.
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unit-cell volume = 1500.0000 (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)= 0.000000 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) = ( 0.500000 0.750000 1.000000 )
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a(2) = ( -0.500000 0.750000 1.000000 )
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a(3) = ( -0.500000 -0.750000 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 0.500000 )
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b(2) = ( -1.000000 0.666667 0.000000 )
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b(3) = ( 0.000000 -0.666667 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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8 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= 4
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.2500000), wk = 0.5000000
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k( 2) = ( 0.0000000 0.3333333 0.0000000), wk = 0.5000000
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k( 3) = ( 0.5000000 -0.3333333 0.2500000), wk = 0.5000000
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k( 4) = ( 0.5000000 0.0000000 0.0000000), wk = 0.5000000
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Dense grid: 25319 G-vectors FFT dimensions: ( 45, 45, 45)
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Estimated max dynamical RAM per process > 4.94 MB
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Estimated total dynamical RAM > 19.76 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): 1.236E-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 0.4 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 = 6.2
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negative rho (up, down): 3.414E-04 0.000E+00
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total cpu time spent up to now is 0.7 secs
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total energy = -2.21995501 Ry
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Harris-Foulkes estimate = -2.29012290 Ry
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estimated scf accuracy < 0.13314323 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): 3.908E-05 0.000E+00
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total cpu time spent up to now is 0.8 secs
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total energy = -2.23105777 Ry
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Harris-Foulkes estimate = -2.23148463 Ry
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estimated scf accuracy < 0.00093283 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 = 4.66E-05, avg # of iterations = 5.5
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total cpu time spent up to now is 1.0 secs
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total energy = -2.23121058 Ry
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Harris-Foulkes estimate = -2.23120435 Ry
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estimated scf accuracy < 0.00000853 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 = 4.26E-07, avg # of iterations = 4.0
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total cpu time spent up to now is 1.2 secs
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total energy = -2.23121090 Ry
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Harris-Foulkes estimate = -2.23121107 Ry
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estimated scf accuracy < 0.00000035 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 = 1.74E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 1.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.2500 ( 3140 PWs) bands (ev):
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-10.2111 -0.1920 1.3987 1.4232
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k = 0.0000 0.3333 0.0000 ( 3140 PWs) bands (ev):
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-10.2121 0.1052 0.4638 1.5519
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k = 0.5000-0.3333 0.2500 ( 3196 PWs) bands (ev):
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-10.2052 0.8598 0.9604 1.3525
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k = 0.5000 0.0000 0.0000 ( 3172 PWs) bands (ev):
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-10.2007 0.5378 0.9937 2.0902
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highest occupied, lowest unoccupied level (ev): -10.2007 -0.1920
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! total energy = -2.23121093 Ry
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Harris-Foulkes estimate = -2.23121093 Ry
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estimated scf accuracy < 4.7E-10 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -3.11188518 Ry
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hartree contribution = 1.66372013 Ry
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xc contribution = -1.31429583 Ry
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ewald contribution = 0.53124995 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 : 0.19s CPU 0.40s WALL ( 1 calls)
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electrons : 0.43s CPU 0.91s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.02s CPU 0.04s WALL ( 1 calls)
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potinit : 0.01s CPU 0.03s WALL ( 1 calls)
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hinit0 : 0.00s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.32s CPU 0.66s WALL ( 5 calls)
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sum_band : 0.06s CPU 0.13s WALL ( 5 calls)
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v_of_rho : 0.03s CPU 0.05s 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 : 0.32s CPU 0.65s WALL ( 20 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.27s CPU 0.58s WALL ( 95 calls)
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g_psi : 0.00s CPU 0.01s WALL ( 71 calls)
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cdiaghg : 0.01s CPU 0.02s WALL ( 91 calls)
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Called by h_psi:
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h_psi:pot : 0.27s CPU 0.57s WALL ( 95 calls)
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vloc_psi : 0.27s CPU 0.57s WALL ( 95 calls)
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General routines
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fft : 0.01s CPU 0.05s WALL ( 17 calls)
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ffts : 0.01s CPU 0.00s WALL ( 5 calls)
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fftw : 0.24s CPU 0.61s WALL ( 654 calls)
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Parallel routines
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fft_scatt_xy : 0.05s CPU 0.05s WALL ( 676 calls)
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fft_scatt_yz : 0.07s CPU 0.46s WALL ( 676 calls)
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PWSCF : 0.64s CPU 1.36s WALL
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This run was terminated on: 9:19:58 19Jan2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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