mirror of https://gitlab.com/QEF/q-e.git
253 lines
9.9 KiB
Plaintext
253 lines
9.9 KiB
Plaintext
|
|
Program PWSCF v.4.0cvs starts ...
|
|
Today is 23Nov2007 at 10:51:46
|
|
|
|
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) = 6.7300 a.u.
|
|
unit-cell volume = 76.2053 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 11.00
|
|
number of Kohn-Sham states= 10
|
|
kinetic-energy cutoff = 25.0000 Ry
|
|
charge density cutoff = 200.0000 Ry
|
|
convergence threshold = 1.0E-06
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 local-TF mixing
|
|
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
|
|
|
celldm(1)= 6.730000 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 Cu read from file Cu.pz-d-rrkjus.UPF
|
|
Pseudo is Ultrasoft, Zval = 11.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 899 points, 3 beta functions with:
|
|
l(1) = 2
|
|
l(2) = 2
|
|
l(3) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Cu 11.00 63.55000 Cu( 1.00)
|
|
|
|
48 Sym.Ops. (with inversion)
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (a_0 units)
|
|
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 8 gaussian broad. (Ry)= 0.0200 ngauss = -1
|
|
cart. coord. in units 2pi/a_0
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
|
|
k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000
|
|
k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000
|
|
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000
|
|
k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
|
|
k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
|
|
|
|
G cutoff = 229.4565 ( 3695 G-vectors) FFT grid: ( 24, 24, 24)
|
|
G cutoff = 114.7283 ( 1243 G-vectors) smooth grid: ( 15, 15, 15)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 0.03 Mb ( 169, 10)
|
|
NL pseudopotentials 0.03 Mb ( 169, 13)
|
|
Each V/rho on FFT grid 0.21 Mb ( 13824)
|
|
Each G-vector array 0.03 Mb ( 3695)
|
|
G-vector shells 0.00 Mb ( 79)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 0.10 Mb ( 169, 40)
|
|
Each subspace H/S matrix 0.02 Mb ( 40, 40)
|
|
Each <psi_i|beta_j> matrix 0.00 Mb ( 13, 10)
|
|
Arrays for rho mixing 1.69 Mb ( 13824, 8)
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 10.99968, renormalised to 11.00000
|
|
Starting wfc are 6 atomic + 4 random wfc
|
|
|
|
total cpu time spent up to now is 1.43 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 1.71 secs
|
|
|
|
total energy = -87.77685803 Ry
|
|
Harris-Foulkes estimate = -87.89697105 Ry
|
|
estimated scf accuracy < 0.24983129 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.27E-03, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 1.88 secs
|
|
|
|
total energy = -87.83041925 Ry
|
|
Harris-Foulkes estimate = -87.83061200 Ry
|
|
estimated scf accuracy < 0.00117372 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-05, avg # of iterations = 2.5
|
|
|
|
negative rho (up, down): 0.251E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.08 secs
|
|
|
|
total energy = -87.83069571 Ry
|
|
Harris-Foulkes estimate = -87.83068597 Ry
|
|
estimated scf accuracy < 0.00009010 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.19E-07, avg # of iterations = 2.5
|
|
|
|
negative rho (up, down): 0.152E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.27 secs
|
|
|
|
total energy = -87.83069496 Ry
|
|
Harris-Foulkes estimate = -87.83069701 Ry
|
|
estimated scf accuracy < 0.00000377 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.43E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.42 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
|
|
|
|
4.9884 11.1836 11.1836 11.1836 12.0730 12.0730 38.8574 41.0125
|
|
41.0125 41.0125
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
|
|
|
|
7.1529 10.9369 11.3540 11.3540 12.1647 12.1647 27.5230 38.3695
|
|
38.3695 38.4662
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
|
|
|
|
9.1003 11.1503 11.1503 12.6868 12.6868 13.4639 18.6311 37.0229
|
|
37.6061 37.6061
|
|
|
|
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
|
|
|
|
7.7917 10.4183 11.6177 11.9011 11.9011 12.3676 32.3361 32.3361
|
|
33.7582 34.5383
|
|
|
|
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
|
|
|
|
9.7545 10.3154 11.2493 11.8773 12.7304 15.5204 21.5943 27.6700
|
|
31.2983 35.1287
|
|
|
|
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
|
|
|
|
9.6192 10.6615 10.8799 11.7263 12.0734 14.1903 24.5899 26.0210
|
|
35.8943 37.3857
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
|
|
|
|
9.2473 9.6922 12.6680 12.8407 12.8407 16.0619 22.1007 28.1774
|
|
28.1774 32.9147
|
|
|
|
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
|
|
|
|
10.0163 10.6623 10.6623 12.0405 12.8413 20.9451 20.9451 23.1284
|
|
24.0482 44.6504
|
|
|
|
the Fermi energy is 15.2755 ev
|
|
|
|
! total energy = -87.83069602 Ry
|
|
Harris-Foulkes estimate = -87.83069558 Ry
|
|
estimated scf accuracy < 0.00000017 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -10.22403107 Ry
|
|
hartree contribution = 18.88084914 Ry
|
|
xc contribution = -14.05464627 Ry
|
|
ewald contribution = -82.43214134 Ry
|
|
smearing contrib. (-TS) = -0.00072648 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 2.50s CPU time, 2.72s wall time
|
|
|
|
init_run : 1.32s CPU
|
|
electrons : 0.99s CPU
|
|
|
|
|
|
electrons : 0.99s CPU
|
|
c_bands : 0.53s CPU ( 5 calls, 0.105 s avg)
|
|
sum_band : 0.24s CPU ( 5 calls, 0.048 s avg)
|
|
v_of_rho : 0.04s CPU ( 6 calls, 0.007 s avg)
|
|
v_h : 0.01s CPU ( 6 calls, 0.001 s avg)
|
|
v_xc : 0.03s CPU ( 6 calls, 0.005 s avg)
|
|
newd : 0.15s CPU ( 6 calls, 0.026 s avg)
|
|
mix_rho : 0.04s CPU ( 5 calls, 0.007 s avg)
|
|
|
|
c_bands : 0.53s CPU ( 5 calls, 0.105 s avg)
|
|
init_us_2 : 0.02s CPU ( 88 calls, 0.000 s avg)
|
|
cegterg : 0.50s CPU ( 40 calls, 0.013 s avg)
|
|
|
|
sum_band : 0.24s CPU ( 5 calls, 0.048 s avg)
|
|
becsum : 0.00s CPU ( 40 calls, 0.000 s avg)
|
|
addusdens : 0.12s CPU ( 5 calls, 0.025 s avg)
|
|
|
|
wfcrot : 0.03s CPU ( 8 calls, 0.004 s avg)
|
|
cegterg : 0.50s CPU ( 40 calls, 0.013 s avg)
|
|
h_psi : 0.30s CPU ( 146 calls, 0.002 s avg)
|
|
g_psi : 0.01s CPU ( 98 calls, 0.000 s avg)
|
|
overlap : 0.03s CPU ( 98 calls, 0.000 s avg)
|
|
diaghg : 0.12s CPU ( 138 calls, 0.001 s avg)
|
|
update : 0.02s CPU ( 98 calls, 0.000 s avg)
|
|
last : 0.01s CPU ( 41 calls, 0.000 s avg)
|
|
|
|
h_psi : 0.30s CPU ( 146 calls, 0.002 s avg)
|
|
init : 0.00s CPU ( 146 calls, 0.000 s avg)
|
|
firstfft : 0.12s CPU ( 1054 calls, 0.000 s avg)
|
|
secondfft : 0.12s CPU ( 1054 calls, 0.000 s avg)
|
|
add_vuspsi : 0.02s CPU ( 146 calls, 0.000 s avg)
|
|
s_psi : 0.02s CPU ( 146 calls, 0.000 s avg)
|
|
|
|
General routines
|
|
ccalbec : 0.02s CPU ( 186 calls, 0.000 s avg)
|
|
cft3 : 0.05s CPU ( 44 calls, 0.001 s avg)
|
|
cft3s : 0.27s CPU ( 2587 calls, 0.000 s avg)
|
|
interpolate : 0.02s CPU ( 11 calls, 0.001 s avg)
|
|
davcio : 0.00s CPU ( 128 calls, 0.000 s avg)
|
|
|