mirror of https://gitlab.com/QEF/q-e.git
366 lines
15 KiB
Plaintext
366 lines
15 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15:35:13
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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 2 processors
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R & G space division: proc/nbgrp/npool/nimage = 2
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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 174 174 54 12296 12296 2232
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Max 175 175 55 12311 12311 2237
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Sum 349 349 109 24607 24607 4469
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Title:
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AlAs 110 surface slab, relaxed (central plane fixed)
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bravais-lattice index = 8
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lattice parameter (alat) = 7.4246 a.u.
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unit-cell volume = 3472.8750 (a.u.)^3
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number of atoms/cell = 14
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number of atomic types = 2
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number of electrons = 56.00
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number of Kohn-Sham states= 28
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kinetic-energy cutoff = 14.0000 Ry
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charge density cutoff = 56.0000 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 = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 7.424621 celldm(2)= 1.414214 celldm(3)= 6.000000
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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) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.414214 0.000000 )
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a(3) = ( 0.000000 0.000000 6.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 0.707107 0.000000 )
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b(3) = ( 0.000000 0.000000 0.166667 )
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PseudoPot. # 1 for Al read from file:
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/home/pietro/espresso-svn/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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PseudoPot. # 2 for As read from file:
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/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
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MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 525 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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As 5.00 74.92000 As( 1.00)
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4 Sym. Ops. (no inversion) found ( 2 have fractional translation)
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Cartesian axes
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site n. atom positions (alat units)
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1 As tau( 1) = ( 0.0000000 -0.0447772 -0.0581587 )
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2 Al tau( 2) = ( 0.5000000 0.2514603 0.1135255 )
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3 As tau( 3) = ( 0.5000000 0.7122790 0.5041839 )
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4 Al tau( 4) = ( 0.0000000 1.0676335 0.4804606 )
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5 As tau( 5) = ( 0.0000000 -0.0039371 0.9958267 )
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6 Al tau( 6) = ( 0.5000000 0.3514010 1.0042202 )
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7 As tau( 7) = ( 0.0000000 -0.0039371 2.0041733 )
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8 Al tau( 8) = ( 0.5000000 0.3514010 1.9957798 )
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9 As tau( 9) = ( 0.5000000 0.7122790 2.4958161 )
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10 Al tau( 10) = ( 0.0000000 1.0676335 2.5195394 )
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11 As tau( 11) = ( 0.0000000 -0.0447772 3.0581587 )
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12 Al tau( 12) = ( 0.5000000 0.2514603 2.8864745 )
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13 As tau( 13) = ( 0.5000000 0.7071068 1.5000000 )
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14 Al tau( 14) = ( 0.0000000 1.0606602 1.5000000 )
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number of k points= 8
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1666667
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k( 2) = ( 0.0000000 -0.3535534 0.0000000), wk = 0.1666667
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k( 3) = ( 0.1666667 0.0000000 0.0000000), wk = 0.3333333
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k( 4) = ( 0.1666667 -0.3535534 0.0000000), wk = 0.3333333
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k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.3333333
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k( 6) = ( 0.3333333 -0.3535534 0.0000000), wk = 0.3333333
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k( 7) = ( -0.5000000 0.0000000 0.0000000), wk = 0.1666667
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k( 8) = ( -0.5000000 -0.3535534 0.0000000), wk = 0.1666667
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Dense grid: 24607 G-vectors FFT dimensions: ( 18, 25, 108)
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Estimated max dynamical RAM per process > 17.04MB
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Estimated total allocated dynamical RAM > 34.08MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.001931
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starting charge 55.98419, renormalised to 56.00000
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negative rho (up, down): 1.931E-03 0.000E+00
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Starting wfc are 56 randomized atomic wfcs
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total cpu time spent up to now is 0.8 secs
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per-process dynamical memory: 18.4 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 14.00 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 = 9.99E-04, avg # of iterations = 2.6
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negative rho (up, down): 4.586E-04 0.000E+00
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total cpu time spent up to now is 2.6 secs
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total energy = -118.56704077 Ry
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Harris-Foulkes estimate = -118.83964576 Ry
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estimated scf accuracy < 0.56782001 Ry
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iteration # 2 ecut= 14.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.01E-03, avg # of iterations = 2.4
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negative rho (up, down): 1.468E-04 0.000E+00
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total cpu time spent up to now is 3.6 secs
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total energy = -118.62428989 Ry
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Harris-Foulkes estimate = -118.70549134 Ry
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estimated scf accuracy < 0.13393044 Ry
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iteration # 3 ecut= 14.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.39E-04, avg # of iterations = 4.0
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negative rho (up, down): 8.683E-05 0.000E+00
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total cpu time spent up to now is 4.8 secs
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total energy = -118.60115755 Ry
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Harris-Foulkes estimate = -118.73295595 Ry
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estimated scf accuracy < 0.45978036 Ry
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iteration # 4 ecut= 14.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.39E-04, avg # of iterations = 3.6
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negative rho (up, down): 2.390E-06 0.000E+00
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total cpu time spent up to now is 5.9 secs
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total energy = -118.67028720 Ry
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Harris-Foulkes estimate = -118.67958271 Ry
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estimated scf accuracy < 0.03263604 Ry
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iteration # 5 ecut= 14.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.83E-05, avg # of iterations = 2.4
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total cpu time spent up to now is 6.8 secs
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total energy = -118.67420875 Ry
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Harris-Foulkes estimate = -118.67548060 Ry
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estimated scf accuracy < 0.00278690 Ry
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iteration # 6 ecut= 14.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.98E-06, avg # of iterations = 3.2
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total cpu time spent up to now is 7.9 secs
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total energy = -118.67498031 Ry
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Harris-Foulkes estimate = -118.67512902 Ry
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estimated scf accuracy < 0.00030921 Ry
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iteration # 7 ecut= 14.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.52E-07, avg # of iterations = 2.9
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total cpu time spent up to now is 8.9 secs
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total energy = -118.67505787 Ry
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Harris-Foulkes estimate = -118.67506849 Ry
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estimated scf accuracy < 0.00002852 Ry
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iteration # 8 ecut= 14.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.09E-08, avg # of iterations = 2.9
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total cpu time spent up to now is 9.9 secs
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total energy = -118.67506391 Ry
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Harris-Foulkes estimate = -118.67506477 Ry
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estimated scf accuracy < 0.00000239 Ry
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iteration # 9 ecut= 14.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.27E-09, avg # of iterations = 3.4
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total cpu time spent up to now is 11.0 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 3109 PWs) bands (ev):
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-11.3327 -10.9797 -10.4128 -9.7723 -9.3950 -9.2154 -9.1952 -4.8431
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-4.5602 -4.0424 -3.5072 -2.9281 -2.5710 -2.4560 -1.8614 -1.5436
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-1.4443 -1.2939 -1.1272 -0.6393 -0.5779 -0.3198 -0.0981 0.3073
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0.3429 0.4718 0.5790 0.6736
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k = 0.0000-0.3536 0.0000 ( 3100 PWs) bands (ev):
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-10.5644 -10.4828 -10.3313 -10.1894 -10.0694 -9.6557 -9.6040 -4.9032
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-4.6861 -4.1706 -3.6935 -3.1366 -2.5626 -2.2164 -0.8113 -0.6444
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-0.6411 -0.6008 -0.5779 -0.4627 -0.4127 -0.3662 -0.3244 -0.2555
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-0.0539 -0.0096 0.0737 0.2514
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k = 0.1667 0.0000 0.0000 ( 3105 PWs) bands (ev):
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-11.1464 -10.7907 -10.2390 -9.6335 -9.3261 -9.1568 -9.1303 -4.7114
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-4.4879 -4.0712 -3.5463 -2.8890 -2.5405 -2.4405 -2.3524 -2.0758
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-1.7430 -1.5560 -1.5517 -1.3251 -0.9774 -0.8439 -0.5524 -0.5104
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-0.2679 -0.0994 0.1807 0.3546
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k = 0.1667-0.3536 0.0000 ( 3090 PWs) bands (ev):
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-10.4251 -10.3359 -10.1965 -10.0392 -9.9262 -9.5020 -9.4487 -4.7462
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-4.5311 -4.1346 -3.6519 -3.4845 -2.8993 -2.8447 -1.7004 -1.6059
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-1.5020 -1.4943 -1.2297 -1.2230 -0.7116 -0.5197 -0.3475 -0.2619
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-0.1679 -0.1633 0.2205 0.2517
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k = 0.3333 0.0000 0.0000 ( 3055 PWs) bands (ev):
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-10.6116 -10.2796 -9.8032 -9.3943 -9.3795 -9.0179 -8.9878 -4.5320
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-4.5314 -4.3856 -4.0347 -3.5642 -3.0934 -2.9685 -2.7600 -2.7305
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-2.2503 -1.9007 -1.8192 -1.4676 -1.2493 -1.1964 -1.0833 -0.7779
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-0.6689 -0.3963 -0.0927 0.2374
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k = 0.3333-0.3536 0.0000 ( 3056 PWs) bands (ev):
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-10.0835 -9.9692 -9.8704 -9.6828 -9.6137 -9.1320 -9.0952 -4.6356
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-4.5344 -4.4282 -4.3375 -4.2757 -3.8956 -3.7899 -2.6097 -2.5833
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-2.2847 -2.2807 -1.3326 -1.2997 -1.0728 -0.9948 -0.6428 -0.3772
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-0.3205 -0.1749 0.0963 0.2943
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k =-0.5000 0.0000 0.0000 ( 3048 PWs) bands (ev):
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-9.9804 -9.8388 -9.7693 -9.5265 -9.4778 -8.9379 -8.9046 -4.6750
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-4.6563 -4.2303 -4.1567 -4.0616 -4.0374 -3.9626 -2.4865 -2.3861
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-2.1180 -1.9093 -1.7403 -1.5759 -1.4912 -1.2229 -1.1384 -0.7666
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-0.6436 -0.5175 -0.0803 0.1753
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k =-0.5000-0.3536 0.0000 ( 3076 PWs) bands (ev):
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-9.8866 -9.7541 -9.6805 -9.4658 -9.4247 -8.9027 -8.8744 -5.1747
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-4.9860 -4.9346 -4.5651 -4.4122 -4.3646 -4.2309 -2.5960 -2.5915
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-2.1171 -2.0229 -1.7820 -1.6320 -1.2810 -0.9923 -0.7747 -0.5132
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-0.4460 -0.2644 0.1474 0.2905
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highest occupied level (ev): 0.6736
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! total energy = -118.67506451 Ry
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Harris-Foulkes estimate = -118.67506473 Ry
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estimated scf accuracy < 0.00000027 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -632.57090873 Ry
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hartree contribution = 330.04688322 Ry
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xc contribution = -33.43126572 Ry
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ewald contribution = 217.28022672 Ry
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convergence has been achieved in 9 iterations
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Writing output data file AlAs110.save
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init_run : 0.83s CPU 0.83s WALL ( 1 calls)
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electrons : 10.16s CPU 10.19s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.65s CPU 0.65s WALL ( 1 calls)
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potinit : 0.04s CPU 0.04s WALL ( 1 calls)
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Called by electrons:
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c_bands : 9.40s CPU 9.42s WALL ( 10 calls)
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sum_band : 0.72s CPU 0.72s WALL ( 10 calls)
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v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls)
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mix_rho : 0.02s CPU 0.02s WALL ( 10 calls)
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Called by c_bands:
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init_us_2 : 0.08s CPU 0.09s WALL ( 168 calls)
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cegterg : 9.27s CPU 9.30s WALL ( 80 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 5.71s CPU 5.76s WALL ( 323 calls)
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g_psi : 0.03s CPU 0.03s WALL ( 235 calls)
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cdiaghg : 0.70s CPU 0.68s WALL ( 307 calls)
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Called by h_psi:
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h_psi:pot : 5.68s CPU 5.72s WALL ( 323 calls)
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h_psi:calbec : 1.12s CPU 1.11s WALL ( 323 calls)
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vloc_psi : 3.66s CPU 3.67s WALL ( 323 calls)
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add_vuspsi : 0.90s CPU 0.94s WALL ( 323 calls)
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General routines
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calbec : 1.12s CPU 1.11s WALL ( 323 calls)
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fft : 0.03s CPU 0.02s WALL ( 41 calls)
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fftw : 3.96s CPU 3.91s WALL ( 15692 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 : 0.48s CPU 0.46s WALL ( 15733 calls)
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PWSCF : 11.04s CPU 11.07s WALL
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This run was terminated on: 15:35:24 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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