mirror of https://gitlab.com/QEF/q-e.git
364 lines
14 KiB
Plaintext
364 lines
14 KiB
Plaintext
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Program PWSCF v.6.1 starts on 16Mar2017 at 20:47:35
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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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K-points division: npool = 4
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Reading input from al.scf.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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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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[opt_tetra] Optimized tetrahedron method is 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 301 301 109 3479 3479 749
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bravais-lattice index = 2
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lattice parameter (alat) = 7.6282 a.u.
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unit-cell volume = 110.9709 (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 = 40.0000 Ry
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charge density cutoff = 150.0000 Ry
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convergence threshold = 1.0E-06
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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 = PBE ( 1 4 3 4 0 0)
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celldm(1)= 7.628217 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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/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
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MD5 check sum: 6479f6627750700cef6db36d98bbe09a
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Pseudo is Ultrasoft + core correction, Zval = 3.0
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Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
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Using radial grid of 1135 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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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 (tetrahedron method)
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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: 3479 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 3.16MB
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Estimated total allocated dynamical RAM > 12.63MB
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Check: negative/imaginary core charge= -0.000013 0.000000
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Initial potential from superposition of free atoms
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starting charge 2.99771, 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 1.1 secs
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per-process dynamical memory: 8.1 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 40.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 5.0
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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 = 2.05E-04, avg # of iterations = 2.2
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total cpu time spent up to now is 2.5 secs
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total energy = -5.47021992 Ry
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Harris-Foulkes estimate = -5.47149311 Ry
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estimated scf accuracy < 0.00584382 Ry
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iteration # 2 ecut= 40.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.95E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 3.1 secs
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total energy = -5.47017950 Ry
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Harris-Foulkes estimate = -5.47028036 Ry
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estimated scf accuracy < 0.00043623 Ry
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iteration # 3 ecut= 40.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.45E-05, avg # of iterations = 1.7
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total cpu time spent up to now is 3.5 secs
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total energy = -5.47019933 Ry
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Harris-Foulkes estimate = -5.47019962 Ry
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estimated scf accuracy < 0.00000114 Ry
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iteration # 4 ecut= 40.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.80E-08, avg # of iterations = 3.2
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total cpu time spent up to now is 3.9 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 459 PWs) bands (ev):
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-3.2168 20.5869 20.5869 22.0696 22.0696 22.0696
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k =-0.1250 0.1250-0.1250 ( 489 PWs) bands (ev):
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-2.7916 16.2751 19.6385 19.6385 22.6820 23.6151
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k =-0.2500 0.2500-0.2500 ( 483 PWs) bands (ev):
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-1.5234 11.3910 18.8709 18.8709 22.3237 22.7233
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k =-0.3750 0.3750-0.3750 ( 477 PWs) bands (ev):
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0.5660 7.0762 18.7796 18.7796 20.7300 20.7301
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k = 0.5000-0.5000 0.5000 ( 476 PWs) bands (ev):
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3.3326 3.5625 19.3730 19.3730 19.4242 19.4242
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k = 0.0000 0.2500 0.0000 ( 487 PWs) bands (ev):
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-2.6501 17.8754 17.8754 18.1149 20.9207 22.6045
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k =-0.1250 0.3750-0.1250 ( 482 PWs) bands (ev):
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-1.6638 13.2560 16.8083 18.3251 19.5722 22.1132
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k =-0.2500 0.5000-0.2500 ( 471 PWs) bands (ev):
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0.1502 8.7801 16.4595 17.1806 18.1735 24.2122
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k = 0.6250-0.3750 0.6250 ( 473 PWs) bands (ev):
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2.7578 4.9391 15.5532 16.8332 18.6102 22.6928
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k = 0.5000-0.2500 0.5000 ( 469 PWs) bands (ev):
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1.8045 6.1367 14.6707 17.9307 19.7961 21.8463
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k = 0.3750-0.1250 0.3750 ( 474 PWs) bands (ev):
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-0.5447 10.1847 14.5723 19.7345 21.6867 21.6897
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k = 0.2500 0.0000 0.2500 ( 481 PWs) bands (ev):
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-2.0857 14.4025 15.6581 21.6879 22.0152 23.3328
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k = 0.0000 0.5000 0.0000 ( 480 PWs) bands (ev):
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-0.9635 15.4326 15.4789 15.4789 16.2180 18.9832
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k =-0.1250 0.6250-0.1250 ( 474 PWs) bands (ev):
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0.5643 11.1728 13.5404 14.8794 16.3488 20.3923
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k = 0.7500-0.2500 0.7500 ( 472 PWs) bands (ev):
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2.8885 7.1871 11.6105 15.0065 16.6956 24.0684
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k = 0.6250-0.1250 0.6250 ( 467 PWs) bands (ev):
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3.8394 5.9631 10.4857 15.8607 17.6899 25.6231
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k = 0.5000 0.0000 0.5000 ( 481 PWs) bands (ev):
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1.2550 9.1827 10.7079 17.4424 19.4107 24.9530
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k = 0.0000 0.7500 0.0000 ( 464 PWs) bands (ev):
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1.7974 10.5371 13.7677 14.0330 14.0330 17.5496
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k = 0.8750-0.1250 0.8750 ( 466 PWs) bands (ev):
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3.8045 8.3185 10.1612 13.9145 15.2793 19.4527
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k = 0.7500 0.0000 0.7500 ( 470 PWs) bands (ev):
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6.0501 6.5765 7.5553 14.5228 16.1678 23.6525
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k = 0.0000-1.0000 0.0000 ( 468 PWs) bands (ev):
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5.0090 6.3449 13.2083 13.5513 13.5513 17.0376
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k =-0.2500 0.5000 0.0000 ( 478 PWs) bands (ev):
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-0.4056 11.7983 13.2173 16.7444 20.1052 21.8940
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k = 0.6250-0.3750 0.8750 ( 474 PWs) bands (ev):
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1.6661 8.0794 12.5339 14.6043 20.7374 22.8322
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k = 0.5000-0.2500 0.7500 ( 476 PWs) bands (ev):
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4.3826 4.6562 12.9214 13.4163 21.2650 21.6987
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k = 0.7500-0.2500 1.0000 ( 471 PWs) bands (ev):
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2.3442 10.2296 10.9422 11.8632 18.6082 20.6420
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k = 0.6250-0.1250 0.8750 ( 477 PWs) bands (ev):
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4.8734 7.0120 9.4066 11.5826 19.8016 23.9534
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k = 0.5000 0.0000 0.7500 ( 479 PWs) bands (ev):
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3.9708 7.6150 9.1034 12.6885 21.0221 24.2682
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k =-0.2500-1.0000 0.0000 ( 470 PWs) bands (ev):
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5.5293 6.8866 9.7062 11.2393 18.0978 20.1862
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k =-0.5000-1.0000 0.0000 ( 464 PWs) bands (ev):
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7.0930 7.0930 8.1071 9.0719 23.7931 24.3291
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the Fermi energy is 7.8972 ev
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! total energy = -5.47020034 Ry
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Harris-Foulkes estimate = -5.47020036 Ry
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estimated scf accuracy < 0.00000006 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 2.96475254 Ry
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hartree contribution = 0.00619760 Ry
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xc contribution = -3.03179205 Ry
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ewald contribution = -5.40935843 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 : 0.53s CPU 0.74s WALL ( 1 calls)
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electrons : 1.97s CPU 2.85s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.03s CPU 0.10s WALL ( 1 calls)
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potinit : 0.02s CPU 0.05s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.66s CPU 1.21s WALL ( 5 calls)
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sum_band : 1.22s CPU 1.45s WALL ( 5 calls)
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v_of_rho : 0.09s CPU 0.09s WALL ( 5 calls)
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newd : 0.03s CPU 0.02s WALL ( 5 calls)
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mix_rho : 0.00s CPU 0.01s WALL ( 5 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.03s WALL ( 88 calls)
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cegterg : 0.62s CPU 0.79s WALL ( 40 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 40 calls)
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addusdens : 0.02s CPU 0.03s WALL ( 5 calls)
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Called by *egterg:
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h_psi : 0.55s CPU 0.73s WALL ( 176 calls)
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s_psi : 0.00s CPU 0.01s WALL ( 176 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 128 calls)
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cdiaghg : 0.05s CPU 0.05s WALL ( 160 calls)
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Called by h_psi:
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h_psi:pot : 0.55s CPU 0.72s WALL ( 176 calls)
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h_psi:calbec : 0.02s CPU 0.01s WALL ( 176 calls)
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vloc_psi : 0.53s CPU 0.69s WALL ( 176 calls)
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add_vuspsi : 0.00s CPU 0.02s WALL ( 176 calls)
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General routines
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calbec : 0.02s CPU 0.03s WALL ( 216 calls)
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fft : 0.06s CPU 0.08s WALL ( 67 calls)
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fftw : 0.53s CPU 0.71s WALL ( 1660 calls)
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davcio : 0.00s CPU 0.00s WALL ( 8 calls)
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Parallel routines
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fft_scatter : 0.02s CPU 0.04s WALL ( 1727 calls)
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PWSCF : 2.91s CPU 4.33s WALL
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This run was terminated on: 20:47:39 16Mar2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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