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Program PWSCF v.4.0cvs starts ...
Today is 23Nov2007 at 10:51: 6
Ultrasoft (Vanderbilt) Pseudopotentials and 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
bravais-lattice index = 2
lattice parameter (a_0) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 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)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file Si.vbc.UPF
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
48 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 2
cart. coord. in units 2pi/a_0
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
G cutoff = 126.4975 ( 1459 G-vectors) FFT grid: ( 16, 16, 16)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.01 Mb ( 186, 4)
NL pseudopotentials 0.02 Mb ( 186, 8)
Each V/rho on FFT grid 0.06 Mb ( 4096)
Each G-vector array 0.01 Mb ( 1459)
G-vector shells 0.00 Mb ( 43)
Largest temporary arrays est. size (Mb) dimensions
Each subspace H/S matrix 0.00 Mb ( 4, 4)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 0.50 Mb ( 4096, 8)
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 atomic wfcs
total cpu time spent up to now is 0.13 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
CG style diagonalization
ethr = 7.96E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.15 secs
total energy = -15.79102699 Ry
Harris-Foulkes estimate = -15.81240196 Ry
estimated scf accuracy < 0.06379232 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
CG style diagonalization
ethr = 7.97E-04, avg # of iterations = 3.0
total cpu time spent up to now is 0.17 secs
total energy = -15.79405329 Ry
Harris-Foulkes estimate = -15.79439099 Ry
estimated scf accuracy < 0.00232809 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
CG style diagonalization
ethr = 2.91E-05, avg # of iterations = 3.8
total cpu time spent up to now is 0.19 secs
total energy = -15.79447657 Ry
Harris-Foulkes estimate = -15.79450493 Ry
estimated scf accuracy < 0.00007131 Ry
iteration # 4 ecut= 12.00 Ry beta=0.70
CG style diagonalization
ethr = 8.91E-07, avg # of iterations = 4.0
total cpu time spent up to now is 0.21 secs
total energy = -15.79449443 Ry
Harris-Foulkes estimate = -15.79449757 Ry
estimated scf accuracy < 0.00000735 Ry
iteration # 5 ecut= 12.00 Ry beta=0.70
CG style diagonalization
ethr = 9.19E-08, avg # of iterations = 3.9
total cpu time spent up to now is 0.23 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
-4.8700 2.3793 5.5373 5.5373
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
-2.9163 -0.0652 2.6796 4.0357
! total energy = -15.79449553 Ry
Harris-Foulkes estimate = -15.79449557 Ry
estimated scf accuracy < 0.00000008 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.83380337 Ry
hartree contribution = 1.08426730 Ry
xc contribution = -4.81280762 Ry
ewald contribution = -16.89975858 Ry
convergence has been achieved in 5 iterations
Writing output data file pwscf.save
PWSCF : 0.27s CPU time, 0.35s wall time
init_run : 0.09s CPU
electrons : 0.10s CPU
electrons : 0.10s CPU
c_bands : 0.06s CPU ( 6 calls, 0.010 s avg)
sum_band : 0.02s CPU ( 6 calls, 0.003 s avg)
v_of_rho : 0.01s CPU ( 6 calls, 0.002 s avg)
v_h : 0.00s CPU ( 6 calls, 0.000 s avg)
v_xc : 0.01s CPU ( 6 calls, 0.002 s avg)
mix_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
c_bands : 0.06s CPU ( 6 calls, 0.010 s avg)
init_us_2 : 0.00s CPU ( 26 calls, 0.000 s avg)
ccgdiagg : 0.05s CPU ( 12 calls, 0.004 s avg)
sum_band : 0.02s CPU ( 6 calls, 0.003 s avg)
wfcrot : 0.02s CPU ( 10 calls, 0.002 s avg)
h_1psi : 0.04s CPU ( 125 calls, 0.000 s avg)
s_1psi : 0.00s CPU ( 125 calls, 0.000 s avg)
h_1psi : 0.04s CPU ( 125 calls, 0.000 s avg)
init : 0.00s CPU ( 135 calls, 0.000 s avg)
firstfft : 0.02s CPU ( 173 calls, 0.000 s avg)
secondfft : 0.02s CPU ( 173 calls, 0.000 s avg)
add_vuspsi : 0.00s CPU ( 135 calls, 0.000 s avg)
General routines
ccalbec : 0.00s CPU ( 260 calls, 0.000 s avg)
cft3 : 0.00s CPU ( 19 calls, 0.000 s avg)
cft3s : 0.05s CPU ( 394 calls, 0.000 s avg)
davcio : 0.00s CPU ( 38 calls, 0.000 s avg)
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