mirror of https://gitlab.com/QEF/q-e.git
297 lines
11 KiB
Plaintext
297 lines
11 KiB
Plaintext
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Program PWSCF v.6.3 starts on 26Jul2018 at 12:41:51
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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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Waiting for input...
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Reading input from standard input
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Message from routine read_cards :
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DEPRECATED: no units specified in ATOMIC_POSITIONS card
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Message from routine read_cards :
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ATOMIC_POSITIONS: units set to alat
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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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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 63 63 21 682 682 132
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Max 64 64 22 686 686 135
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Sum 253 253 85 2733 2733 531
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2000 a.u.
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unit-cell volume = 265.3020 (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 = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 18.0000 Ry
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charge density cutoff = 72.0000 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)= 10.200000 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) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Si read from file:
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/home/degironc/QE/gitlab/fork/q-e/pseudo/Si.pz-vbc.UPF
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MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08600 Si( 1.00)
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48 Sym. Ops., with inversion, found (24 have fractional translation)
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 10
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
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k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
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k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
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k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
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k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
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k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
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k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
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k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
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k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
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k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
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Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)
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Estimated max dynamical RAM per process > 0.61 MB
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Estimated total dynamical RAM > 2.42 MB
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Initial potential from superposition of free atoms
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starting charge 7.99901, renormalised to 8.00000
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Starting wfcs are 8 randomized atomic 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= 18.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 1.00E-02, avg # of iterations = 4.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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PPCG style diagonalization
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ethr = 7.71E-04, avg # of iterations = 1.2
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total cpu time spent up to now is 0.1 secs
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total energy = -15.84087318 Ry
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Harris-Foulkes estimate = -15.86202006 Ry
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estimated scf accuracy < 0.06187281 Ry
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iteration # 2 ecut= 18.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 7.73E-04, avg # of iterations = 4.5
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total cpu time spent up to now is 0.2 secs
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total energy = -15.84449359 Ry
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Harris-Foulkes estimate = -15.84471627 Ry
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estimated scf accuracy < 0.00178478 Ry
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iteration # 3 ecut= 18.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 2.23E-05, avg # of iterations = 4.5
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total cpu time spent up to now is 0.2 secs
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total energy = -15.84452644 Ry
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Harris-Foulkes estimate = -15.84453183 Ry
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estimated scf accuracy < 0.00005319 Ry
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iteration # 4 ecut= 18.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 6.65E-07, avg # of iterations = 4.0
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total cpu time spent up to now is 0.2 secs
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total energy = -15.84452724 Ry
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Harris-Foulkes estimate = -15.84452723 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 5 ecut= 18.00 Ry beta= 0.70
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PPCG style diagonalization
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ethr = 5.47E-10, avg # of iterations = 5.9
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total cpu time spent up to now is 0.3 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev):
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-5.6037 4.6469 5.9570 5.9570
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k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev):
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-5.0582 3.0177 4.9014 4.9911
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k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev):
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-3.9881 1.3108 3.5167 3.9921
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k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev):
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-2.4613 -0.5934 2.7228 3.5071
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k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev):
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-4.5394 1.5911 3.8907 5.4639
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k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev):
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-3.5489 0.3752 2.8566 4.2747
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k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev):
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-2.2717 -0.7031 2.0785 3.2108
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k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev):
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-2.8218 -0.4388 2.1615 4.3232
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k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev):
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-4.0847 0.2306 5.1434 5.1434
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k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev):
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-3.3345 -0.5841 3.9342 4.6558
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highest occupied level (ev): 5.9570
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! total energy = -15.84452726 Ry
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Harris-Foulkes estimate = -15.84452726 Ry
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estimated scf accuracy < 9.0E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.79356317 Ry
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hartree contribution = 1.07658365 Ry
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xc contribution = -4.81491542 Ry
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ewald contribution = -16.89975867 Ry
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convergence has been achieved in 5 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
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atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
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Total force = 0.000000 Total SCF correction = 0.000000
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= -10.28
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-0.00006989 -0.00000000 -0.00000000 -10.28 -0.00 -0.00
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-0.00000000 -0.00006989 0.00000000 -0.00 -10.28 0.00
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-0.00000000 0.00000000 -0.00006989 -0.00 0.00 -10.28
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Writing output data file silicon.save/
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init_run : 0.02s CPU 0.02s WALL ( 1 calls)
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electrons : 0.15s CPU 0.17s WALL ( 1 calls)
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forces : 0.00s CPU 0.00s WALL ( 1 calls)
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stress : 0.01s CPU 0.01s 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 : 0.00s CPU 0.00s WALL ( 1 calls)
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hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.13s CPU 0.14s WALL ( 6 calls)
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sum_band : 0.02s CPU 0.02s WALL ( 6 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 150 calls)
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ppcg_k : 0.11s CPU 0.12s WALL ( 60 calls)
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wfcrot : 0.02s CPU 0.02s WALL ( 50 calls)
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Called by sum_band:
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Called by ppcg_*:
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h_psi : 0.06s CPU 0.09s WALL ( 252 calls)
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cdiaghg : 0.01s CPU 0.00s WALL ( 103 calls)
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Called by h_psi:
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h_psi:pot : 0.06s CPU 0.09s WALL ( 252 calls)
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h_psi:calbec : 0.01s CPU 0.01s WALL ( 252 calls)
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vloc_psi : 0.06s CPU 0.08s WALL ( 252 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 252 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 302 calls)
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fft : 0.00s CPU 0.00s WALL ( 24 calls)
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ffts : 0.00s CPU 0.00s WALL ( 6 calls)
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fftw : 0.06s CPU 0.08s WALL ( 2326 calls)
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Parallel routines
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fft_scatt_xy : 0.00s CPU 0.01s WALL ( 2356 calls)
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fft_scatt_yz : 0.02s CPU 0.02s WALL ( 2356 calls)
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PWSCF : 0.27s CPU 0.29s WALL
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This run was terminated on: 12:41:52 26Jul2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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