mirror of https://gitlab.com/QEF/q-e.git
291 lines
11 KiB
Plaintext
291 lines
11 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 0: 1:27
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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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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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file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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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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Info: using nr1, nr2, nr3 values from input
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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 118 40 15 1683 362 82
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Max 119 41 16 1684 366 83
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Sum 475 163 61 6735 1459 331
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bravais-lattice index = 2
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lattice parameter (alat) = 6.7400 a.u.
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unit-cell volume = 76.5455 (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 = 27.0000 Ry
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charge density cutoff = 300.0000 Ry
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convergence threshold = 1.0E-09
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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)= 6.740000 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 C read from file:
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/home/pietro/espresso-svn/pseudo/C.pz-rrkjus.UPF
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MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
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Pseudo is Ultrasoft, 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 1425 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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C 4.00 12.01070 C ( 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 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C 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) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
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k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
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k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
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k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
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k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
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k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
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k( 8) = ( -0.1250000 -0.8750000 0.1250000), 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 1.1250000), wk = 0.1875000
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Dense grid: 6735 G-vectors FFT dimensions: ( 32, 32, 32)
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Smooth grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 1.30Mb
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Estimated total allocated dynamical RAM > 5.20Mb
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Initial potential from superposition of free atoms
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starting charge 7.99992, 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 0.2 secs
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per-process dynamical memory: 6.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 27.00 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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total cpu time spent up to now is 0.3 secs
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total energy = -22.84000531 Ry
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Harris-Foulkes estimate = -22.90707940 Ry
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estimated scf accuracy < 0.12587023 Ry
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iteration # 2 ecut= 27.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.57E-03, avg # of iterations = 1.9
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total cpu time spent up to now is 0.3 secs
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total energy = -22.85119258 Ry
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Harris-Foulkes estimate = -22.85199449 Ry
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estimated scf accuracy < 0.00241619 Ry
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iteration # 3 ecut= 27.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.02E-05, avg # of iterations = 3.0
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total cpu time spent up to now is 0.3 secs
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total energy = -22.85264582 Ry
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Harris-Foulkes estimate = -22.85268004 Ry
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estimated scf accuracy < 0.00008749 Ry
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iteration # 4 ecut= 27.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.09E-06, avg # of iterations = 2.8
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total cpu time spent up to now is 0.3 secs
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total energy = -22.85267410 Ry
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Harris-Foulkes estimate = -22.85267642 Ry
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estimated scf accuracy < 0.00000567 Ry
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iteration # 5 ecut= 27.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.09E-08, avg # of iterations = 2.5
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total cpu time spent up to now is 0.3 secs
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total energy = -22.85267542 Ry
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Harris-Foulkes estimate = -22.85267549 Ry
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estimated scf accuracy < 0.00000015 Ry
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iteration # 6 ecut= 27.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.82E-09, avg # of iterations = 3.1
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total cpu time spent up to now is 0.4 secs
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End of self-consistent calculation
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k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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-7.7827 10.6912 12.4236 12.4236
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k =-0.3750 0.3750-0.1250 ( 181 PWs) bands (ev):
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-5.5206 5.3915 8.7413 11.2473
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k = 0.3750-0.3750 0.6250 ( 180 PWs) bands (ev):
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-2.4639 0.5847 8.9664 9.5633
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k = 0.1250-0.1250 0.3750 ( 177 PWs) bands (ev):
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-6.6422 8.0492 10.2076 11.0839
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k =-0.1250 0.6250 0.1250 ( 184 PWs) bands (ev):
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-4.4058 5.6716 7.8969 8.2341
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k = 0.6250-0.1250 0.8750 ( 186 PWs) bands (ev):
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-0.4375 2.0554 4.6832 6.7284
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k = 0.3750 0.1250 0.6250 ( 183 PWs) bands (ev):
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-3.3480 3.3283 6.8465 9.0100
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k =-0.1250-0.8750 0.1250 ( 186 PWs) bands (ev):
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-1.2048 2.5837 5.7348 7.1641
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k =-0.3750 0.3750 0.3750 ( 177 PWs) bands (ev):
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-4.4319 2.4871 10.5598 10.5598
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k = 0.3750-0.3750 1.1250 ( 181 PWs) bands (ev):
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-1.4666 1.5721 5.3845 8.8837
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highest occupied level (ev): 12.4236
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! total energy = -22.85267550 Ry
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Harris-Foulkes estimate = -22.85267550 Ry
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estimated scf accuracy < 3.0E-10 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 7.88012012 Ry
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hartree contribution = 1.91299700 Ry
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xc contribution = -7.07049033 Ry
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ewald contribution = -25.57530229 Ry
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convergence has been achieved in 6 iterations
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Writing output data file carbon.save
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init_run : 0.14s CPU 0.17s WALL ( 1 calls)
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electrons : 0.11s CPU 0.12s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
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potinit : 0.00s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.05s CPU 0.06s WALL ( 6 calls)
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sum_band : 0.04s CPU 0.04s WALL ( 6 calls)
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v_of_rho : 0.00s CPU 0.01s WALL ( 7 calls)
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newd : 0.02s CPU 0.01s WALL ( 7 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 ( 130 calls)
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cegterg : 0.05s CPU 0.05s WALL ( 60 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 60 calls)
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addusdens : 0.02s CPU 0.01s WALL ( 6 calls)
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Called by *egterg:
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h_psi : 0.04s CPU 0.04s WALL ( 223 calls)
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s_psi : 0.00s CPU 0.00s WALL ( 223 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 153 calls)
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cdiaghg : 0.00s CPU 0.01s WALL ( 213 calls)
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Called by h_psi:
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h_psi:pot : 0.04s CPU 0.04s WALL ( 223 calls)
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h_psi:calbec : 0.01s CPU 0.00s WALL ( 223 calls)
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vloc_psi : 0.03s CPU 0.03s WALL ( 223 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 223 calls)
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General routines
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calbec : 0.01s CPU 0.00s WALL ( 283 calls)
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fft : 0.01s CPU 0.01s WALL ( 58 calls)
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ffts : 0.00s CPU 0.00s WALL ( 13 calls)
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fftw : 0.02s CPU 0.02s WALL ( 1886 calls)
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interpolate : 0.00s CPU 0.00s WALL ( 13 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 : 0.02s CPU 0.01s WALL ( 1957 calls)
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PWSCF : 0.40s CPU 0.45s WALL
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This run was terminated on: 0: 1:27 7Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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