mirror of https://gitlab.com/QEF/q-e.git
274 lines
10 KiB
Plaintext
274 lines
10 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13237) starts on 10Jan2017 at 16:32:32
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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 235 235 85 2277 2277 531
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Title:
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TDDFPT-EELS Example Si (NC PP)
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2630 a.u.
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unit-cell volume = 270.2521 (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 = 16.0000 Ry
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charge density cutoff = 64.0000 Ry
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convergence threshold = 1.0E-10
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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)= 10.263048 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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./Si.pz-vbc.UPF
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MD5 check sum: c7253077ba58528355163ec29b6b8d4c
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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 28.08000 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= 6
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cart. coord. in units 2pi/alat
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k( 1) = ( -0.1666667 0.1666667 0.1666667), wk = 0.1481481
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k( 2) = ( 0.5000000 -0.5000000 0.8333333), wk = 0.4444444
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k( 3) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.4444444
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k( 4) = ( -0.1666667 -1.1666667 0.1666667), wk = 0.4444444
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k( 5) = ( -0.5000000 -0.8333333 -0.1666667), wk = 0.4444444
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k( 6) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0740741
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Dense grid: 2277 G-vectors FFT dimensions: ( 20, 20, 20)
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Estimated max dynamical RAM per process > 1.70MB
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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: 10.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 16.00 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 = 7.53E-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 = -15.83439599 Ry
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Harris-Foulkes estimate = -15.85452349 Ry
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estimated scf accuracy < 0.05977403 Ry
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iteration # 2 ecut= 16.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.47E-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 = -15.83728935 Ry
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Harris-Foulkes estimate = -15.83760665 Ry
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estimated scf accuracy < 0.00215798 Ry
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iteration # 3 ecut= 16.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.70E-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 = -15.83768963 Ry
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Harris-Foulkes estimate = -15.83771840 Ry
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estimated scf accuracy < 0.00006534 Ry
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iteration # 4 ecut= 16.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.17E-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 = -15.83770515 Ry
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Harris-Foulkes estimate = -15.83770771 Ry
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estimated scf accuracy < 0.00000576 Ry
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iteration # 5 ecut= 16.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.20E-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 = -15.83770599 Ry
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Harris-Foulkes estimate = -15.83770602 Ry
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estimated scf accuracy < 0.00000005 Ry
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iteration # 6 ecut= 16.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.60E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 0.2 secs
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total energy = -15.83770602 Ry
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Harris-Foulkes estimate = -15.83770602 Ry
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estimated scf accuracy < 9.5E-10 Ry
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iteration # 7 ecut= 16.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.19E-11, avg # of iterations = 2.5
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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 =-0.1667 0.1667 0.1667 ( 295 PWs) bands (ev):
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-5.5000 3.6872 5.6150 5.6150
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k = 0.5000-0.5000 0.8333 ( 295 PWs) bands (ev):
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-3.7489 0.0654 3.0016 4.7602
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k = 0.1667-0.1667 0.5000 ( 294 PWs) bands (ev):
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-4.5613 1.6455 4.0639 4.3088
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k =-0.1667-1.1667 0.1667 ( 290 PWs) bands (ev):
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-2.7894 -0.4621 2.4051 3.4960
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k =-0.5000-0.8333-0.1667 ( 286 PWs) bands (ev):
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-2.5745 -0.7519 2.0277 3.2815
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k = 0.5000-0.5000-0.5000 ( 272 PWs) bands (ev):
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-3.5083 -0.9101 4.8631 4.8631
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highest occupied level (ev): 5.6150
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! total energy = -15.83770602 Ry
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Harris-Foulkes estimate = -15.83770602 Ry
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estimated scf accuracy < 2.7E-12 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.65945393 Ry
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hartree contribution = 1.09318458 Ry
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xc contribution = -4.79440462 Ry
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ewald contribution = -16.79593991 Ry
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convergence has been achieved in 7 iterations
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Writing output data file Si.save
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init_run : 0.04s CPU 0.04s WALL ( 1 calls)
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electrons : 0.11s CPU 0.11s 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 0.08s WALL ( 8 calls)
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sum_band : 0.02s CPU 0.02s WALL ( 8 calls)
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v_of_rho : 0.01s CPU 0.00s WALL ( 8 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 8 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.01s WALL ( 102 calls)
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cegterg : 0.08s CPU 0.08s WALL ( 48 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 ( 152 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 98 calls)
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cdiaghg : 0.01s CPU 0.01s WALL ( 140 calls)
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Called by h_psi:
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h_psi:pot : 0.07s CPU 0.07s WALL ( 152 calls)
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 152 calls)
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vloc_psi : 0.06s CPU 0.06s WALL ( 152 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 152 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 152 calls)
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fft : 0.00s CPU 0.00s WALL ( 33 calls)
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fftw : 0.06s CPU 0.06s WALL ( 1332 calls)
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davcio : 0.00s CPU 0.00s WALL ( 6 calls)
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Parallel routines
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fft_scatter : 0.01s CPU 0.01s WALL ( 1365 calls)
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PWSCF : 0.21s CPU 0.21s WALL
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This run was terminated on: 16:32:32 10Jan2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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