mirror of https://gitlab.com/QEF/q-e.git
188 lines
7.0 KiB
Plaintext
188 lines
7.0 KiB
Plaintext
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Program PWSCF v.3.2cvs starts ...
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Today is 4Sep2007 at 22: 3:13
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
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bravais-lattice index = 8
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lattice parameter (a_0) = 10.0000 a.u.
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unit-cell volume = 3000.0000 (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 (1100)
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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 a_0)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.500000 0.000000 )
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a(3) = ( 0.000000 0.000000 2.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 0.666667 0.000000 )
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b(3) = ( 0.000000 0.000000 0.500000 )
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PseudoPot. # 1 for H read from file H.vbc.UPF
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Pseudo is Norm-conserving, Zval = 1.0
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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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8 Sym.Ops. (with inversion)
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Cartesian axes
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site n. atom positions (a_0 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/a_0
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k( 1) = ( 0.2500000 0.1666667 0.1250000), wk = 2.0000000
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G cutoff = 253.3030 ( 50615 G-vectors) FFT grid: ( 32, 48, 64)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.10 Mb ( 6340, 1)
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NL pseudopotentials 0.00 Mb ( 6340, 0)
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Each V/rho on FFT grid 1.50 Mb ( 98304)
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Each G-vector array 0.39 Mb ( 50615)
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G-vector shells 0.01 Mb ( 1676)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.39 Mb ( 6340, 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 12.00 Mb ( 98304, 8)
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.004385
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starting charge 1.99995, renormalised to 2.00000
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negative rho (up, down): 0.439E-02 0.000E+00
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Starting wfc are 2 atomic wfcs
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total cpu time spent up to now is 0.30 secs
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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): 0.128E-02 0.000E+00
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total cpu time spent up to now is 0.47 secs
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total energy = -2.22014693 Ry
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Harris-Foulkes estimate = -2.29038542 Ry
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estimated scf accuracy < 0.13323728 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 = 6.66E-03, avg # of iterations = 1.0
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negative rho (up, down): 0.275E-03 0.000E+00
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total cpu time spent up to now is 0.62 secs
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total energy = -2.23113412 Ry
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Harris-Foulkes estimate = -2.23158327 Ry
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estimated scf accuracy < 0.00100476 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 = 5.02E-05, avg # of iterations = 2.0
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negative rho (up, down): 0.366E-04 0.000E+00
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total cpu time spent up to now is 0.80 secs
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total energy = -2.23142676 Ry
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Harris-Foulkes estimate = -2.23142786 Ry
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estimated scf accuracy < 0.00001141 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 = 5.71E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 0.91 secs
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End of self-consistent calculation
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k = 0.2500 0.1667 0.1250 ( 6340 PWs) bands (ev):
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-10.2884
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! total energy = -2.23142787 Ry
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Harris-Foulkes estimate = -2.23142780 Ry
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estimated scf accuracy < 0.00000039 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -3.69942189 Ry
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hartree contribution = 1.95207923 Ry
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xc contribution = -1.31442070 Ry
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ewald contribution = 0.83033549 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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PWSCF : 0.98s CPU time, 1.09s wall time
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init_run : 0.29s CPU
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electrons : 0.61s CPU
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electrons : 0.61s CPU
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c_bands : 0.14s CPU ( 4 calls, 0.036 s avg)
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sum_band : 0.09s CPU ( 4 calls, 0.022 s avg)
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v_of_rho : 0.24s CPU ( 5 calls, 0.049 s avg)
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v_h : 0.06s CPU ( 5 calls, 0.012 s avg)
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v_xc : 0.19s CPU ( 5 calls, 0.037 s avg)
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mix_rho : 0.03s CPU ( 4 calls, 0.007 s avg)
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c_bands : 0.14s CPU ( 4 calls, 0.036 s avg)
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cegterg : 0.14s CPU ( 4 calls, 0.035 s avg)
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sum_band : 0.09s CPU ( 4 calls, 0.022 s avg)
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wfcrot : 0.03s CPU
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cegterg : 0.14s CPU ( 4 calls, 0.035 s avg)
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h_psi : 0.15s CPU ( 11 calls, 0.014 s avg)
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g_psi : 0.00s CPU ( 6 calls, 0.000 s avg)
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overlap : 0.00s CPU ( 6 calls, 0.000 s avg)
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diaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
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update : 0.00s CPU ( 6 calls, 0.000 s avg)
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last : 0.00s CPU ( 4 calls, 0.000 s avg)
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h_psi : 0.15s CPU ( 11 calls, 0.014 s avg)
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init : 0.00s CPU ( 11 calls, 0.000 s avg)
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firstfft : 0.08s CPU ( 12 calls, 0.006 s avg)
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secondfft : 0.07s CPU ( 12 calls, 0.006 s avg)
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General routines
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cft3 : 0.13s CPU ( 15 calls, 0.008 s avg)
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cft3s : 0.15s CPU ( 28 calls, 0.006 s avg)
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davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
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