mirror of https://gitlab.com/QEF/q-e.git
232 lines
8.5 KiB
Plaintext
232 lines
8.5 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 7: 7
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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 eval_infix-2.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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file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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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 1597 793 193 47833 16879 2103
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bravais-lattice index = 1
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lattice parameter (alat) = 10.0000 a.u.
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unit-cell volume = 1000.0000 (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 = 6.00
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.2500
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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)= 10.000000 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) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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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 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for O read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-rrkjus.UPF
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MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1269 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 15.99994 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: 23917 G-vectors FFT dimensions: ( 45, 45, 45)
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Smooth grid: 8440 G-vectors FFT dimensions: ( 32, 32, 32)
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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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Estimated max dynamical RAM per process > 32.88 MB
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Initial potential from superposition of free atoms
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starting charge 6.00000, renormalised to 6.00000
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negative rho (up, down): 1.042E-05 0.000E+00
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Starting wfc are 4 randomized atomic wfcs + 2 random wfc
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total cpu time spent up to now is 0.6 secs
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per-process dynamical memory: 12.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.25
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 7.0
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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 = 4.63E-06, avg # of iterations = 8.0
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negative rho (up, down): 8.610E-06 0.000E+00
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total cpu time spent up to now is 0.7 secs
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total energy = -31.29442832 Ry
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Harris-Foulkes estimate = -31.29443512 Ry
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estimated scf accuracy < 0.00028054 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.25
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Davidson diagonalization with overlap
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ethr = 4.68E-06, avg # of iterations = 1.0
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negative rho (up, down): 1.189E-04 0.000E+00
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total cpu time spent up to now is 0.8 secs
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total energy = -31.29444080 Ry
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Harris-Foulkes estimate = -31.29443336 Ry
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estimated scf accuracy < 0.00012407 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.25
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Davidson diagonalization with overlap
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ethr = 2.07E-06, avg # of iterations = 2.0
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negative rho (up, down): 2.078E-04 0.000E+00
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total cpu time spent up to now is 0.9 secs
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total energy = -31.29445412 Ry
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Harris-Foulkes estimate = -31.29445131 Ry
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estimated scf accuracy < 0.00001255 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.25
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Davidson diagonalization with overlap
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ethr = 2.09E-07, avg # of iterations = 2.0
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negative rho (up, down): 7.079E-06 0.000E+00
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total cpu time spent up to now is 1.0 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
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-23.0773 -8.4543 -8.4543 -8.4542 -0.4304 4.4889
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highest occupied, lowest unoccupied level (ev): -8.4542 -0.4304
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! total energy = -31.29446109 Ry
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Harris-Foulkes estimate = -31.29445540 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 = -31.95314397 Ry
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hartree contribution = 17.14603573 Ry
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xc contribution = -6.27308185 Ry
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ewald contribution = -10.21427100 Ry
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convergence has been achieved in 4 iterations
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Writing output data file pwscf.save
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init_run : 0.50s CPU 0.52s WALL ( 1 calls)
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electrons : 0.39s CPU 0.41s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.00s 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 : 0.06s CPU 0.06s WALL ( 5 calls)
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sum_band : 0.16s CPU 0.16s WALL ( 5 calls)
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v_of_rho : 0.08s CPU 0.08s WALL ( 5 calls)
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newd : 0.10s CPU 0.10s WALL ( 5 calls)
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mix_rho : 0.02s CPU 0.02s WALL ( 5 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 11 calls)
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regterg : 0.06s CPU 0.06s WALL ( 5 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 5 calls)
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addusdens : 0.09s CPU 0.10s WALL ( 5 calls)
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Called by *egterg:
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h_psi : 0.04s CPU 0.05s WALL ( 26 calls)
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s_psi : 0.00s CPU 0.00s WALL ( 26 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
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rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls)
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Called by h_psi:
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h_psi:pot : 0.04s CPU 0.05s WALL ( 26 calls)
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 26 calls)
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vloc_psi : 0.04s CPU 0.04s WALL ( 26 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 26 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 31 calls)
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fft : 0.10s CPU 0.12s WALL ( 44 calls)
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ffts : 0.00s CPU 0.01s WALL ( 10 calls)
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fftw : 0.03s CPU 0.04s WALL ( 111 calls)
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interpolate : 0.04s CPU 0.04s WALL ( 10 calls)
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PWSCF : 1.04s CPU 1.07s WALL
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This run was terminated on: 10: 7: 8 12Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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