mirror of https://gitlab.com/QEF/q-e.git
197 lines
7.0 KiB
Plaintext
197 lines
7.0 KiB
Plaintext
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Program PWSCF v.4.1CVS starts ...
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Today is 21Nov2008 at 17: 5: 4
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or 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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WARNING: Pseudopotential # 1 file : H.pz-vbc.UPF
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WARNING: WFC # 1(1S) IS NOT CORRECTLY NORMALIZED: norm= 0.999997
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WARNING: WFC HAS BEEN NOW RENORMALIZED
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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.pz-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= 3
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.5000000 0.1172544 0.0000000), wk = 0.5000000
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k( 2) = ( 0.0000000 0.1675063 -0.2500000), wk = 1.0000000
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k( 3) = ( 0.5000000 -0.2177582 0.0000000), wk = 0.5000000
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G cutoff = 253.3030 ( 25161 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 0.05 Mb ( 3175, 1)
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NL pseudopotentials 0.00 Mb ( 3175, 0)
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Each V/rho on FFT grid 0.95 Mb ( 62208)
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Each G-vector array 0.19 Mb ( 25161)
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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 0.19 Mb ( 3175, 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 0.09 secs
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per-process dynamical memory: 9.1 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): 0.420E-03 0.000E+00
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total cpu time spent up to now is 0.14 secs
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total energy = -2.22004795 Ry
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Harris-Foulkes estimate = -2.29021809 Ry
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estimated scf accuracy < 0.13316217 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): 0.802E-04 0.000E+00
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total cpu time spent up to now is 0.18 secs
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total energy = -2.23102467 Ry
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Harris-Foulkes estimate = -2.23147263 Ry
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estimated scf accuracy < 0.00100472 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): 0.630E-05 0.000E+00
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total cpu time spent up to now is 0.23 secs
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total energy = -2.23131875 Ry
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Harris-Foulkes estimate = -2.23131833 Ry
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estimated scf accuracy < 0.00001136 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 = 5.68E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 0.27 secs
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End of self-consistent calculation
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k = 0.5000 0.1173 0.0000 ( 3175 PWs) bands (ev):
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-10.2185
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k = 0.0000 0.1675-0.2500 ( 3139 PWs) bands (ev):
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-10.2281
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k = 0.5000-0.2178 0.0000 ( 3141 PWs) bands (ev):
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-10.2171
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! total energy = -2.23131983 Ry
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Harris-Foulkes estimate = -2.23131976 Ry
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estimated scf accuracy < 0.00000038 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -3.20428581 Ry
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hartree contribution = 1.70924474 Ry
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xc contribution = -1.31435719 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 : 0.31s CPU time, 0.34s wall time
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init_run : 0.08s CPU
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electrons : 0.18s CPU
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Called by init_run:
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wfcinit : 0.01s CPU
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potinit : 0.02s CPU
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Called by electrons:
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c_bands : 0.07s CPU ( 4 calls, 0.018 s avg)
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sum_band : 0.04s CPU ( 4 calls, 0.009 s avg)
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v_of_rho : 0.05s CPU ( 5 calls, 0.010 s avg)
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mix_rho : 0.02s CPU ( 4 calls, 0.005 s avg)
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Called by c_bands:
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cegterg : 0.07s CPU ( 12 calls, 0.006 s avg)
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Called by *egterg:
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h_psi : 0.08s CPU ( 33 calls, 0.002 s avg)
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g_psi : 0.00s CPU ( 18 calls, 0.000 s avg)
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cdiaghg : 0.00s CPU ( 30 calls, 0.000 s avg)
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Called by h_psi:
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General routines
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cft3 : 0.03s CPU ( 15 calls, 0.002 s avg)
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cft3s : 0.08s CPU ( 84 calls, 0.001 s avg)
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davcio : 0.00s CPU ( 39 calls, 0.000 s avg)
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