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quantum-espresso/tests/lattice-ibrav5.ref

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Program PWSCF v.4.1a starts ...
Today is 11Jul2009 at 9:30:35
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Current dimensions of program pwscf are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
gamma-point specific algorithms are used
bravais-lattice index = 5
lattice parameter (a_0) = 10.0000 a.u.
unit-cell volume = 707.1068 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 2.00
number of Kohn-Sham states= 1
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.500000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 0.500000 -0.288675 0.816497 )
a(2) = ( 0.000000 0.577350 0.816497 )
a(3) = ( -0.500000 -0.288675 0.816497 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 -0.577350 0.408248 )
b(2) = ( 0.000000 1.154701 0.408248 )
b(3) = ( -1.000000 -0.577350 0.408248 )
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
atomic species valence mass pseudopotential
H 1.00 1.00080 H ( 1.00)
12 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
number of k points= 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
G cutoff = 253.3030 ( 5968 G-vectors) FFT grid: ( 32, 32, 32)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.01 Mb ( 730, 1)
NL pseudopotentials 0.00 Mb ( 730, 0)
Each V/rho on FFT grid 0.50 Mb ( 32768)
Each G-vector array 0.05 Mb ( 5968)
G-vector shells 0.00 Mb ( 170)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.02 Mb ( 730, 4)
Each subspace H/S matrix 0.00 Mb ( 4, 4)
Each <psi_i|beta_j> matrix 0.00 Mb ( 0, 1)
Arrays for rho mixing 4.00 Mb ( 32768, 8)
Initial potential from superposition of free atoms
starting charge 1.99995, renormalised to 2.00000
negative rho (up, down): 0.556E-05 0.000E+00
Starting wfc are 2 atomic wfcs
total cpu time spent up to now is 0.03 secs
per-process dynamical memory: 4.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 0.336E-06 0.000E+00
total cpu time spent up to now is 0.05 secs
total energy = -2.22433807 Ry
Harris-Foulkes estimate = -2.29126415 Ry
estimated scf accuracy < 0.12787713 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.39E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.06 secs
total energy = -2.23593185 Ry
Harris-Foulkes estimate = -2.23619684 Ry
estimated scf accuracy < 0.00063745 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.19E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.08 secs
total energy = -2.23646866 Ry
Harris-Foulkes estimate = -2.23646733 Ry
estimated scf accuracy < 0.00003091 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.55E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.09 secs
total energy = -2.23647141 Ry
Harris-Foulkes estimate = -2.23646980 Ry
estimated scf accuracy < 0.00000315 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.57E-07, avg # of iterations = 2.0
58 -3.000000 -0.577350 1.632993 0.652955E-03 0.102484E-18
59 -1.000000 2.886751 1.632993 0.652955E-03 0.353596E-19
60 0.000000 -3.464102 0.000000 0.754243E-03 0.334536E-19
61 -2.000000 -2.309401 1.632993 0.652955E-03 0.427759E-19
62 3.000000 1.732051 0.000000 0.754243E-03 0.451044E-19
63 1.000000 2.886751 1.632993 0.652955E-03 0.470142E-19
64 3.000000 -1.732051 0.000000 0.754243E-03 -0.372678E-19
65 -1.000000 0.577350 3.265986 0.385958E-03 0.815486E-20
66 2.000000 -2.309401 1.632993 0.652955E-03 0.423413E-19
67 3.000000 -0.577350 1.632993 0.652955E-03 0.469883E-19
68 0.000000 -1.154701 3.265986 0.385958E-03 0.340935E-19
69 1.000000 0.577350 3.265986 0.385958E-03 0.987263E-20
total cpu time spent up to now is 0.10 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 730 PWs) bands (ev):
-10.2481
! total energy = -2.23647190 Ry
Harris-Foulkes estimate = -2.23647213 Ry
estimated scf accuracy < 0.00000039 Ry
The total energy is the sum of the following terms:
one-electron contribution = -2.51661474 Ry
hartree contribution = 1.35362859 Ry
xc contribution = -1.29904131 Ry
ewald contribution = 0.22555555 Ry
convergence has been achieved in 5 iterations
Writing output data file pwscf.save
PWSCF : 0.13s CPU time, 0.14s wall time
init_run : 0.01s CPU
electrons : 0.07s CPU
Called by init_run:
wfcinit : 0.00s CPU
potinit : 0.01s CPU
Called by electrons:
c_bands : 0.01s CPU ( 5 calls, 0.003 s avg)
sum_band : 0.01s CPU ( 5 calls, 0.003 s avg)
v_of_rho : 0.03s CPU ( 6 calls, 0.004 s avg)
mix_rho : 0.00s CPU ( 5 calls, 0.001 s avg)
Called by c_bands:
regterg : 0.01s CPU ( 5 calls, 0.003 s avg)
Called by *egterg:
h_psi : 0.01s CPU ( 14 calls, 0.001 s avg)
g_psi : 0.00s CPU ( 8 calls, 0.000 s avg)
rdiaghg : 0.00s CPU ( 13 calls, 0.000 s avg)
Called by h_psi:
General routines
cft3 : 0.00s CPU ( 18 calls, 0.000 s avg)
cft3s : 0.01s CPU ( 33 calls, 0.000 s avg)
davcio : 0.00s CPU ( 5 calls, 0.000 s avg)
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