mirror of https://gitlab.com/QEF/q-e.git
304 lines
11 KiB
Plaintext
304 lines
11 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:16
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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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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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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/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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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 > 0.51Mb
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Estimated total allocated dynamical RAM > 2.03Mb
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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 wfc are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.1 secs
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per-process dynamical memory: 3.9 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 18.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 7.76E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.1 secs
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total energy = -15.84096534 Ry
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Harris-Foulkes estimate = -15.86196485 Ry
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estimated scf accuracy < 0.06142089 Ry
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iteration # 2 ecut= 18.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.68E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.1 secs
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total energy = -15.84406358 Ry
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Harris-Foulkes estimate = -15.84436742 Ry
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estimated scf accuracy < 0.00214211 Ry
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iteration # 3 ecut= 18.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.68E-05, avg # of iterations = 2.5
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total cpu time spent up to now is 0.1 secs
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total energy = -15.84451017 Ry
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Harris-Foulkes estimate = -15.84454189 Ry
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estimated scf accuracy < 0.00007015 Ry
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iteration # 4 ecut= 18.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.77E-07, avg # of iterations = 2.3
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total cpu time spent up to now is 0.1 secs
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total energy = -15.84452626 Ry
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Harris-Foulkes estimate = -15.84452921 Ry
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estimated scf accuracy < 0.00000654 Ry
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iteration # 5 ecut= 18.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.17E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 0.1 secs
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total energy = -15.84452724 Ry
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Harris-Foulkes estimate = -15.84452726 Ry
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estimated scf accuracy < 0.00000006 Ry
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iteration # 6 ecut= 18.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.93E-10, avg # of iterations = 2.7
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total cpu time spent up to now is 0.2 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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-5.6039 4.6467 5.9568 5.9568
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k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev):
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-5.0584 3.0175 4.9012 4.9909
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k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev):
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-3.9883 1.3106 3.5165 3.9919
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k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev):
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-2.4616 -0.5936 2.7226 3.5069
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k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev):
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-4.5395 1.5909 3.8905 5.4636
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k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev):
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-3.5491 0.3750 2.8565 4.2745
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k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev):
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-2.2719 -0.7033 2.0783 3.2106
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k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev):
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-2.8220 -0.4390 2.1614 4.3230
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k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev):
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-4.0849 0.2304 5.1432 5.1432
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k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev):
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-3.3347 -0.5842 3.9340 4.6556
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highest occupied level (ev): 5.9568
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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 < 8.1E-10 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.79352680 Ry
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hartree contribution = 1.07664155 Ry
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xc contribution = -4.81493694 Ry
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ewald contribution = -16.89975867 Ry
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convergence has been achieved in 6 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= -10.24
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-0.00006959 0.00000000 0.00000000 -10.24 0.00 0.00
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0.00000000 -0.00006959 -0.00000000 0.00 -10.24 -0.00
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0.00000000 -0.00000000 -0.00006959 0.00 -0.00 -10.24
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Writing output data file silicon.save
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init_run : 0.02s CPU 0.03s WALL ( 1 calls)
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electrons : 0.10s CPU 0.12s WALL ( 1 calls)
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forces : 0.00s CPU 0.01s 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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Called by electrons:
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c_bands : 0.08s CPU 0.09s WALL ( 7 calls)
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sum_band : 0.01s CPU 0.02s WALL ( 7 calls)
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v_of_rho : 0.01s CPU 0.00s WALL ( 7 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 170 calls)
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cegterg : 0.08s CPU 0.08s WALL ( 70 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.07s CPU 0.07s WALL ( 215 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 135 calls)
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cdiaghg : 0.00s CPU 0.01s WALL ( 195 calls)
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Called by h_psi:
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h_psi:pot : 0.07s CPU 0.07s WALL ( 215 calls)
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h_psi:calbec : 0.01s CPU 0.00s WALL ( 215 calls)
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vloc_psi : 0.06s CPU 0.06s WALL ( 215 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 215 calls)
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General routines
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calbec : 0.01s CPU 0.00s WALL ( 265 calls)
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fft : 0.00s CPU 0.00s WALL ( 34 calls)
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fftw : 0.06s CPU 0.06s WALL ( 1952 calls)
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davcio : 0.00s CPU 0.00s WALL ( 10 calls)
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Parallel routines
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fft_scatter : 0.01s CPU 0.04s WALL ( 1986 calls)
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PWSCF : 0.25s CPU 0.29s WALL
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This run was terminated on: 13:23:16 6Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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