mirror of https://gitlab.com/QEF/q-e.git
231 lines
8.7 KiB
Plaintext
231 lines
8.7 KiB
Plaintext
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Program PWSCF v.4.99 starts on 6Jan2012 at 11:21:54
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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.php
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Serial version
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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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Reading input from /home/giannozz/trunk/espresso/tests/paw-atom_lda.in
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gamma-point specific algorithms are 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 2587 2587 649 86907 86907 10849
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Tot 1294 1294 325
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bravais-lattice index = 2
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lattice parameter (alat) = 25.0000 a.u.
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unit-cell volume = 3906.2500 (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 = 6.00
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 120.0000 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)
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EXX-fraction = 0.00
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celldm(1)= 25.000000 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 O read from file:
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/home/giannozz/trunk/espresso/pseudo/O.pz-kjpaw.UPF
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MD5 check sum: bb913733245261b4623cea235e432065
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Pseudo is Projector augmented-wave + core cor, Zval = 6.0
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Generated using "atomic" code by A. Dal Corso (espresso distribution)
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Shape of augmentation charge: BESSEL
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Using radial grid of 1095 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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O 6.00 1.00000 O( 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 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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Dense grid: 43454 G-vectors FFT dimensions: ( 64, 64, 64)
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Occupations read from input
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2.0000 1.3333 1.3333 1.3333 0.0000 0.0000
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.50 Mb ( 5425, 6)
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NL pseudopotentials 0.66 Mb ( 5425, 8)
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Each V/rho on FFT grid 4.00 Mb ( 262144)
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Each G-vector array 0.33 Mb ( 43454)
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G-vector shells 0.00 Mb ( 636)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.99 Mb ( 5425, 24)
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Each subspace H/S matrix 0.00 Mb ( 24, 24)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 6)
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Arrays for rho mixing 32.00 Mb ( 262144, 8)
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.015596
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starting charge 6.00000, renormalised to 6.00000
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negative rho (up, down): 0.156E-01 0.000E+00
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Starting wfc are 4 randomized atomic wfcs
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total cpu time spent up to now is 1.1 secs
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per-process dynamical memory: 35.7 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 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 = 1.56E-07, avg # of iterations = 19.0
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negative rho (up, down): 0.156E-01 0.000E+00
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total cpu time spent up to now is 2.2 secs
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total energy = -40.13459252 Ry
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Harris-Foulkes estimate = -40.13458585 Ry
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estimated scf accuracy < 0.00000993 Ry
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iteration # 2 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.65E-07, avg # of iterations = 2.0
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negative rho (up, down): 0.156E-01 0.000E+00
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total cpu time spent up to now is 2.6 secs
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total energy = -40.13459647 Ry
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Harris-Foulkes estimate = -40.13459691 Ry
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estimated scf accuracy < 0.00000279 Ry
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iteration # 3 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.65E-08, avg # of iterations = 2.0
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negative rho (up, down): 0.157E-01 0.000E+00
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total cpu time spent up to now is 2.9 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
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-23.5476 -9.0387 -9.0387 -9.0387 -0.7522 1.7757
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highest occupied, lowest unoccupied level (ev): -9.0387 -0.7522
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! total energy = -40.13459742 Ry
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Harris-Foulkes estimate = -40.13459701 Ry
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estimated scf accuracy < 0.00000001 Ry
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total all-electron energy = -148.934751 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -38.76818298 Ry
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hartree contribution = 20.83222753 Ry
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xc contribution = -6.33200302 Ry
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ewald contribution = -6.60220143 Ry
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one-center paw contrib. = -9.26443752 Ry
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convergence has been achieved in 3 iterations
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Writing output data file pwscf.save
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init_run : 0.90s CPU 0.92s WALL ( 1 calls)
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electrons : 1.75s CPU 1.78s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
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potinit : 0.08s CPU 0.09s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.98s CPU 0.98s WALL ( 4 calls)
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sum_band : 0.40s CPU 0.40s WALL ( 4 calls)
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v_of_rho : 0.15s CPU 0.16s WALL ( 4 calls)
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newd : 0.18s CPU 0.18s WALL ( 4 calls)
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mix_rho : 0.04s CPU 0.05s WALL ( 4 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.02s WALL ( 9 calls)
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regterg : 0.96s CPU 0.96s WALL ( 4 calls)
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Called by *egterg:
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h_psi : 0.92s CPU 0.93s WALL ( 33 calls)
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s_psi : 0.00s CPU 0.00s WALL ( 33 calls)
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g_psi : 0.01s CPU 0.01s WALL ( 28 calls)
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rdiaghg : 0.02s CPU 0.01s WALL ( 31 calls)
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Called by h_psi:
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add_vuspsi : 0.00s CPU 0.00s WALL ( 33 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 37 calls)
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fft : 0.21s CPU 0.20s WALL ( 26 calls)
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fftw : 0.82s CPU 0.82s WALL ( 118 calls)
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davcio : 0.00s CPU 0.00s WALL ( 3 calls)
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PAW routines
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PAW_pot : 0.03s CPU 0.03s WALL ( 4 calls)
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PAW_ddot : 0.01s CPU 0.01s WALL ( 6 calls)
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PAW_symme : 0.00s CPU 0.00s WALL ( 8 calls)
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PWSCF : 2.94s CPU 3.03s WALL
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This run was terminated on: 11:21:57 6Jan2012
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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