mirror of https://gitlab.com/QEF/q-e.git
243 lines
8.8 KiB
Plaintext
243 lines
8.8 KiB
Plaintext
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Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 7:13
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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 lattice-ibrav10.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 H.pz-vbc.UPF: wavefunction(s) 1S renormalized
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gamma-point specific algorithms are used
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warning: symmetry operation # 2 not compatible with FFT grid.
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0 -1 1
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0 -1 0
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1 -1 0
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warning: symmetry operation # 3 not compatible with FFT grid.
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-1 0 0
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-1 0 1
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-1 1 0
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warning: symmetry operation # 4 not compatible with FFT grid.
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0 1 -1
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1 0 -1
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0 0 -1
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warning: symmetry operation # 6 not compatible with FFT grid.
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0 1 -1
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0 1 0
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-1 1 0
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warning: symmetry operation # 7 not compatible with FFT grid.
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1 0 0
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1 0 -1
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1 -1 0
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warning: symmetry operation # 8 not compatible with FFT grid.
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0 -1 1
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-1 0 1
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0 0 1
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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 777 777 191 12719 12719 1575
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Tot 389 389 96
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bravais-lattice index = 10
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lattice parameter (alat) = 10.0000 a.u.
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unit-cell volume = 750.0000 (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 = 2.00
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number of Kohn-Sham states= 1
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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 PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
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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 1.000000 )
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a(2) = ( 0.500000 0.750000 0.000000 )
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a(3) = ( 0.000000 0.750000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 -0.666667 0.500000 )
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b(2) = ( 1.000000 0.666667 -0.500000 )
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b(3) = ( -1.000000 0.666667 0.500000 )
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PseudoPot. # 1 for H read from file:
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/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/H.pz-vbc.UPF
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MD5 check sum: 90becb985b714f09656c73597998d266
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Pseudo is Norm-conserving, Zval = 1.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 131 points, 0 beta functions with:
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atomic species valence mass pseudopotential
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H 1.00 1.00080 H ( 1.00)
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2 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 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
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2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
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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: 6360 G-vectors FFT dimensions: ( 36, 30, 40)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.01 Mb ( 788, 1)
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NL pseudopotentials 0.00 Mb ( 788, 0)
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Each V/rho on FFT grid 0.66 Mb ( 43200)
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Each G-vector array 0.05 Mb ( 6360)
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G-vector shells 0.01 Mb ( 816)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.02 Mb ( 788, 4)
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Each subspace H/S matrix 0.00 Mb ( 4, 4)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 0, 1)
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Arrays for rho mixing 5.27 Mb ( 43200, 8)
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Initial potential from superposition of free atoms
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starting charge 1.99995, renormalised to 2.00000
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negative rho (up, down): 4.112E-06 0.000E+00
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Starting wfc are 2 randomized atomic wfcs
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total cpu time spent up to now is 0.0 secs
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per-process dynamical memory: 4.7 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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negative rho (up, down): 1.437E-08 0.000E+00
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total cpu time spent up to now is 0.1 secs
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total energy = -2.22577718 Ry
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Harris-Foulkes estimate = -2.29299353 Ry
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estimated scf accuracy < 0.12836257 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 = 6.42E-03, 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 = -2.23746014 Ry
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Harris-Foulkes estimate = -2.23772885 Ry
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estimated scf accuracy < 0.00065057 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 = 3.25E-05, 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 = -2.23798757 Ry
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Harris-Foulkes estimate = -2.23798666 Ry
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estimated scf accuracy < 0.00003211 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 = 1.61E-06, 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 = -2.23799015 Ry
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Harris-Foulkes estimate = -2.23798872 Ry
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estimated scf accuracy < 0.00000270 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 = 1.35E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 0.1 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 788 PWs) bands (ev):
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-10.2560
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highest occupied level (ev): -10.2560
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! total energy = -2.23799053 Ry
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Harris-Foulkes estimate = -2.23799071 Ry
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estimated scf accuracy < 0.00000030 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -2.59656377 Ry
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hartree contribution = 1.39337782 Ry
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xc contribution = -1.29969771 Ry
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ewald contribution = 0.26489313 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 : 0.02s CPU 0.03s WALL ( 1 calls)
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electrons : 0.07s CPU 0.08s 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 : 0.01s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.02s CPU 0.02s WALL ( 5 calls)
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sum_band : 0.01s CPU 0.01s WALL ( 5 calls)
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v_of_rho : 0.04s CPU 0.04s WALL ( 6 calls)
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mix_rho : 0.01s CPU 0.01s WALL ( 5 calls)
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Called by c_bands:
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regterg : 0.02s CPU 0.02s WALL ( 5 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.02s CPU 0.02s WALL ( 14 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 8 calls)
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rdiaghg : 0.00s CPU 0.00s WALL ( 13 calls)
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Called by h_psi:
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General routines
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fft : 0.03s CPU 0.03s WALL ( 23 calls)
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fftw : 0.02s CPU 0.02s WALL ( 33 calls)
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davcio : 0.00s CPU 0.00s WALL ( 1 calls)
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PWSCF : 0.12s CPU 0.15s WALL
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This run was terminated on: 12: 7:13 8Jan2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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