mirror of https://gitlab.com/QEF/q-e.git
189 lines
7.0 KiB
Plaintext
189 lines
7.0 KiB
Plaintext
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Program PWSCF v.4.0cvs starts ...
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Today is 23Nov2007 at 10:29:59
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Ultrasoft (Vanderbilt) Pseudopotentials and PAW
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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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bravais-lattice index = 13
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lattice parameter (a_0) = 10.0000 a.u.
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unit-cell volume = 1492.4812 (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)= 0.100000 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) = ( 0.500000 0.000000 -1.000000 )
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a(2) = ( 0.150000 1.492481 0.000000 )
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a(3) = ( 0.500000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 1.000000 -0.100504 -0.500000 )
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b(2) = ( -0.000000 0.670025 0.000000 )
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b(3) = ( 1.000000 -0.100504 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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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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4 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) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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G cutoff = 253.3030 ( 12581 G-vectors) FFT grid: ( 36, 48, 36)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.02 Mb ( 1567, 1)
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NL pseudopotentials 0.00 Mb ( 1567, 0)
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Each V/rho on FFT grid 0.95 Mb ( 62208)
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Each G-vector array 0.10 Mb ( 12581)
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G-vector shells 0.04 Mb ( 5219)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.05 Mb ( 1567, 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 7.59 Mb ( 62208, 8)
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.001481
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starting charge 1.99995, renormalised to 2.00000
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negative rho (up, down): 0.148E-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 0.21 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): 0.405E-03 0.000E+00
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total cpu time spent up to now is 0.31 secs
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total energy = -2.22075389 Ry
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Harris-Foulkes estimate = -2.29006213 Ry
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estimated scf accuracy < 0.13175103 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 = 6.59E-03, avg # of iterations = 1.0
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negative rho (up, down): 0.763E-04 0.000E+00
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total cpu time spent up to now is 0.40 secs
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total energy = -2.23196691 Ry
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Harris-Foulkes estimate = -2.23235731 Ry
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estimated scf accuracy < 0.00088975 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 = 4.45E-05, avg # of iterations = 2.0
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negative rho (up, down): 0.989E-05 0.000E+00
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total cpu time spent up to now is 0.49 secs
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total energy = -2.23236097 Ry
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Harris-Foulkes estimate = -2.23236119 Ry
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estimated scf accuracy < 0.00001641 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 = 8.20E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 0.56 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1567 PWs) bands (ev):
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-10.2846
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! total energy = -2.23236272 Ry
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Harris-Foulkes estimate = -2.23236222 Ry
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estimated scf accuracy < 0.00000043 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -3.19986423 Ry
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hartree contribution = 1.69885715 Ry
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xc contribution = -1.30943407 Ry
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ewald contribution = 0.57807843 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 : 0.59s CPU time, 0.66s wall time
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init_run : 0.19s CPU
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electrons : 0.36s CPU
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electrons : 0.36s CPU
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c_bands : 0.08s CPU ( 4 calls, 0.019 s avg)
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sum_band : 0.08s CPU ( 4 calls, 0.020 s avg)
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v_of_rho : 0.16s CPU ( 5 calls, 0.031 s avg)
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v_h : 0.03s CPU ( 5 calls, 0.007 s avg)
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v_xc : 0.12s CPU ( 5 calls, 0.024 s avg)
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mix_rho : 0.03s CPU ( 4 calls, 0.007 s avg)
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c_bands : 0.08s CPU ( 4 calls, 0.019 s avg)
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cegterg : 0.07s CPU ( 4 calls, 0.019 s avg)
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sum_band : 0.08s CPU ( 4 calls, 0.020 s avg)
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wfcrot : 0.01s CPU
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cegterg : 0.07s CPU ( 4 calls, 0.019 s avg)
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h_psi : 0.08s CPU ( 11 calls, 0.007 s avg)
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g_psi : 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 : 0.08s CPU ( 11 calls, 0.007 s avg)
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init : 0.00s CPU ( 11 calls, 0.000 s avg)
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General routines
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cft3 : 0.08s CPU ( 15 calls, 0.006 s avg)
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cft3s : 0.08s CPU ( 26 calls, 0.003 s avg)
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davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
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