mirror of https://gitlab.com/QEF/q-e.git
355 lines
13 KiB
Plaintext
355 lines
13 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13615) starts on 25Jul2017 at 10:50:16
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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 1 processors
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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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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 121 121 43 869 869 181
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 3.00
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 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)= 7.500000 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 Al read from file:
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../../pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 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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Al 3.00 26.98000 Al( 1.00)
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48 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 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062
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k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500
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k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
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k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500
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k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250
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k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375
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k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500
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k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500
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k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500
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k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500
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k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500
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k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750
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k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375
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k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500
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k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500
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k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500
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k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750
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k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375
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k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500
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k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750
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k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188
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k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500
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k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000
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k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500
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k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500
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k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
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k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500
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k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750
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k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375
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Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 1.05 MB
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Initial potential from superposition of free atoms
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starting charge 2.99794, renormalised to 3.00000
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Starting wfc are 4 randomized atomic wfcs + 2 random wfc
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total cpu time spent up to now is 0.0 secs
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per-process dynamical memory: 3.7 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 15.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.4
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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 = 1.97E-04, avg # of iterations = 1.4
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total cpu time spent up to now is 0.1 secs
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total energy = -4.18634655 Ry
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Harris-Foulkes estimate = -4.18713713 Ry
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estimated scf accuracy < 0.00591263 Ry
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iteration # 2 ecut= 15.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.97E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.2 secs
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total energy = -4.18634183 Ry
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Harris-Foulkes estimate = -4.18637061 Ry
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estimated scf accuracy < 0.00046100 Ry
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iteration # 3 ecut= 15.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.54E-05, avg # of iterations = 1.3
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total cpu time spent up to now is 0.2 secs
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total energy = -4.18634462 Ry
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Harris-Foulkes estimate = -4.18634454 Ry
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estimated scf accuracy < 0.00000029 Ry
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iteration # 4 ecut= 15.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.75E-09, avg # of iterations = 1.8
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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 = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
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-3.1904 21.1791 21.1791 22.5559 22.5559 22.5559
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k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev):
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-2.7432 16.7424 20.1788 20.1788 23.2673 24.1714
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k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev):
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-1.4192 11.7921 19.3971 19.3971 22.9597 23.3426
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k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev):
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0.7472 7.4148 19.3063 19.3063 21.3010 21.3010
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k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev):
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3.5959 3.8201 19.8996 19.8996 19.9676 19.9676
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k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev):
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-2.5963 18.3809 18.3809 18.5807 21.4898 23.2598
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k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev):
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-1.5646 13.6745 17.3092 18.8466 20.1249 22.7024
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k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev):
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0.3184 9.1428 16.9626 17.6720 18.7359 24.8907
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k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev):
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3.0030 5.2356 16.0319 17.3393 19.1716 23.3119
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k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev):
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2.0232 6.4566 15.1468 18.4483 20.3702 22.4444
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k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev):
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-0.4008 10.5631 15.0570 20.2786 22.2917 22.3017
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k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev):
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-2.0060 14.8067 16.1745 22.3349 22.5310 23.9986
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k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev):
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-0.8352 15.7883 15.9791 15.9791 16.6948 19.6305
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k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev):
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0.7484 11.5552 13.9820 15.3797 16.8431 20.9945
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k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev):
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3.1397 7.5222 12.0332 15.5077 17.2170 24.6967
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k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev):
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4.1106 6.2837 10.9030 16.3666 18.2368 26.3744
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k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev):
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1.4601 9.5229 11.1704 17.9584 19.9899 25.7819
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k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev):
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2.0191 10.9279 14.0595 14.5356 14.5356 18.2073
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k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev):
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4.0824 8.6645 10.5465 14.4188 15.7415 20.0602
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k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev):
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6.3730 6.8679 7.9529 15.0260 16.6758 24.2857
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k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev):
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5.3322 6.6439 13.4761 14.0562 14.0562 17.6954
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k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev):
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-0.2570 12.1642 13.7101 17.2559 20.6545 22.4777
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k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev):
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1.8823 8.4268 12.9754 15.1041 21.3116 23.4585
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k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev):
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4.6529 4.9627 13.3015 13.9658 21.8092 22.3648
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k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev):
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2.5826 10.5748 11.2912 12.4298 19.1119 21.2514
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k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev):
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5.1677 7.3413 9.7861 12.0722 20.3586 24.5660
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k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev):
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4.2439 7.9411 9.5098 13.1695 21.6037 24.9640
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k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev):
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5.8512 7.2030 10.0444 11.7573 18.5864 20.8033
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k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev):
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7.4162 7.4162 8.3730 9.6362 24.4638 24.8674
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the Fermi energy is 8.1777 ev
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! total energy = -4.18634465 Ry
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Harris-Foulkes estimate = -4.18634465 Ry
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estimated scf accuracy < 3.7E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 2.93961046 Ry
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hartree contribution = 0.01002921 Ry
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xc contribution = -1.63479858 Ry
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ewald contribution = -5.50183453 Ry
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smearing contrib. (-TS) = 0.00064879 Ry
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convergence has been achieved in 4 iterations
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Writing output data file aluminum.save
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init_run : 0.04s CPU 0.02s WALL ( 1 calls)
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electrons : 0.39s CPU 0.20s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.03s CPU 0.02s 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 : 0.33s CPU 0.17s WALL ( 5 calls)
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sum_band : 0.06s CPU 0.03s WALL ( 5 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 5 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
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Called by c_bands:
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init_us_2 : 0.02s CPU 0.01s WALL ( 319 calls)
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cegterg : 0.32s CPU 0.17s WALL ( 145 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.25s CPU 0.14s WALL ( 461 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 287 calls)
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cdiaghg : 0.06s CPU 0.02s WALL ( 403 calls)
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Called by h_psi:
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h_psi:pot : 0.24s CPU 0.14s WALL ( 461 calls)
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 461 calls)
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vloc_psi : 0.24s CPU 0.14s WALL ( 461 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 461 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 461 calls)
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fft : 0.00s CPU 0.00s WALL ( 21 calls)
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fftw : 0.26s CPU 0.15s WALL ( 5490 calls)
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Parallel routines
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fft_scatter : 0.02s CPU 0.01s WALL ( 5511 calls)
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PWSCF : 0.55s CPU 0.28s WALL
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This run was terminated on: 10:50:16 25Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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