mirror of https://gitlab.com/QEF/q-e.git
255 lines
9.2 KiB
Plaintext
255 lines
9.2 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:13: 0
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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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Serial version
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Reading input from paw-atom_tqr.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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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 2335 2335 583 74249 74249 9377
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bravais-lattice index = 2
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lattice parameter (alat) = 26.0000 a.u.
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unit-cell volume = 4394.0000 (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 = 11.00
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number of Kohn-Sham states= 9
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 100.0000 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 PW PBX PBC ( 1 4 3 4 0 0)
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celldm(1)= 26.000000 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 Cu read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/Cu.pbe-kjpaw.UPF
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MD5 check sum: 92cd914fcb04cfd737edc2091ad11b5d
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Pseudo is Projector augmented-wave + core cor, Zval = 11.0
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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 1199 points, 6 beta functions with:
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l(1) = 2
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l(2) = 2
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l(3) = 0
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l(4) = 0
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l(5) = 1
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l(6) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Cu 11.00 1.00000 Cu( 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 Cu 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: 37125 G-vectors FFT dimensions: ( 60, 60, 60)
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Real space treatment of Q(r)
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Occupations read from input
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2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 0.0000 0.0000
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0.0000
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Estimated max dynamical RAM per process > 47.16 MB
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Check: negative/imaginary core charge= -0.000001 0.000000
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Initializing real-space augmentation for DENSE grid
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.011950
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starting charge 10.99972, renormalised to 11.00000
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negative rho (up, down): 1.195E-02 0.000E+00
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Starting wfc are 9 randomized atomic wfcs
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total cpu time spent up to now is 2.4 secs
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per-process dynamical memory: 31.4 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 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 = 3.05E-07, avg # of iterations = 5.0
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negative rho (up, down): 1.111E-02 0.000E+00
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total cpu time spent up to now is 3.5 secs
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total energy = -212.94097251 Ry
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Harris-Foulkes estimate = -212.94296452 Ry
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estimated scf accuracy < 0.00040629 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.69E-06, avg # of iterations = 4.0
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negative rho (up, down): 1.094E-02 0.000E+00
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total cpu time spent up to now is 4.4 secs
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total energy = -212.94178193 Ry
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Harris-Foulkes estimate = -212.94315767 Ry
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estimated scf accuracy < 0.00233226 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.69E-06, avg # of iterations = 3.0
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negative rho (up, down): 1.073E-02 0.000E+00
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total cpu time spent up to now is 5.2 secs
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total energy = -212.94203712 Ry
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Harris-Foulkes estimate = -212.94217360 Ry
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estimated scf accuracy < 0.00024359 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.21E-06, avg # of iterations = 2.0
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negative rho (up, down): 1.071E-02 0.000E+00
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total cpu time spent up to now is 5.9 secs
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total energy = -212.94205860 Ry
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Harris-Foulkes estimate = -212.94206698 Ry
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estimated scf accuracy < 0.00001334 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.21E-07, avg # of iterations = 3.0
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negative rho (up, down): 1.073E-02 0.000E+00
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total cpu time spent up to now is 6.6 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 4689 PWs) bands (ev):
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-4.6469 -4.6469 -4.6469 -4.6461 -4.6461 -4.2663 -0.2040 -0.2038
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-0.2037
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highest occupied, lowest unoccupied level (ev): -4.2663 -0.2040
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! total energy = -212.94206133 Ry
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Harris-Foulkes estimate = -212.94206145 Ry
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estimated scf accuracy < 0.00000016 Ry
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total all-electron energy = -3309.699079 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -135.98827265 Ry
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hartree contribution = 59.88860036 Ry
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xc contribution = -19.39965368 Ry
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ewald contribution = -21.33724282 Ry
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one-center paw contrib. = -96.10549254 Ry
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convergence has been achieved in 5 iterations
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Writing output data file pwscf.save
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init_run : 2.01s CPU 2.04s WALL ( 1 calls)
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electrons : 4.19s CPU 4.21s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.06s CPU 0.07s WALL ( 1 calls)
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potinit : 0.52s CPU 0.53s WALL ( 1 calls)
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realus : 0.03s CPU 0.03s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.35s CPU 1.35s WALL ( 6 calls)
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sum_band : 0.31s CPU 0.31s WALL ( 6 calls)
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v_of_rho : 1.28s CPU 1.30s WALL ( 6 calls)
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newd : 0.01s CPU 0.01s WALL ( 6 calls)
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PAW_pot : 1.64s CPU 1.65s WALL ( 6 calls)
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mix_rho : 0.06s CPU 0.06s WALL ( 6 calls)
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Called by c_bands:
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init_us_2 : 0.02s CPU 0.04s WALL ( 13 calls)
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regterg : 1.30s CPU 1.31s WALL ( 6 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 6 calls)
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addusdens : 0.01s CPU 0.01s WALL ( 6 calls)
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Called by *egterg:
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h_psi : 1.17s CPU 1.16s WALL ( 26 calls)
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s_psi : 0.03s CPU 0.03s WALL ( 26 calls)
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g_psi : 0.01s CPU 0.01s WALL ( 19 calls)
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rdiaghg : 0.01s CPU 0.00s WALL ( 24 calls)
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Called by h_psi:
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h_psi:pot : 1.16s CPU 1.16s WALL ( 26 calls)
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h_psi:calbec : 0.04s CPU 0.05s WALL ( 26 calls)
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vloc_psi : 1.10s CPU 1.09s WALL ( 26 calls)
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add_vuspsi : 0.03s CPU 0.03s WALL ( 26 calls)
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General routines
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calbec : 0.04s CPU 0.06s WALL ( 32 calls)
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fft : 0.48s CPU 0.48s WALL ( 68 calls)
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fftw : 1.08s CPU 1.08s WALL ( 248 calls)
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PWSCF : 6.69s CPU 6.74s WALL
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This run was terminated on: 10:13: 7 12Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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