mirror of https://gitlab.com/QEF/q-e.git
261 lines
10 KiB
Plaintext
261 lines
10 KiB
Plaintext
|
|
Program PWSCF v.4.1a starts ...
|
|
Today is 11Jul2009 at 9:38:34
|
|
|
|
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 Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized
|
|
|
|
|
|
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 = 4 plain 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 0.84 Mb ( 13824, 4)
|
|
|
|
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 0.41 secs
|
|
|
|
per-process dynamical memory: 5.2 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 4.9
|
|
|
|
total cpu time spent up to now is 0.50 secs
|
|
|
|
total energy = -87.71295693 Ry
|
|
Harris-Foulkes estimate = -87.89694855 Ry
|
|
estimated scf accuracy < 0.24974181 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.27E-03, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.56 secs
|
|
|
|
total energy = -87.79914610 Ry
|
|
Harris-Foulkes estimate = -87.89634579 Ry
|
|
estimated scf accuracy < 0.19465293 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.77E-03, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.62 secs
|
|
|
|
total energy = -87.83029076 Ry
|
|
Harris-Foulkes estimate = -87.83088945 Ry
|
|
estimated scf accuracy < 0.00113514 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.03E-05, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.69 secs
|
|
|
|
total energy = -87.83069561 Ry
|
|
Harris-Foulkes estimate = -87.83070040 Ry
|
|
estimated scf accuracy < 0.00002849 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.59E-07, avg # of iterations = 1.5
|
|
|
|
total cpu time spent up to now is 0.75 secs
|
|
|
|
total energy = -87.83069538 Ry
|
|
Harris-Foulkes estimate = -87.83069727 Ry
|
|
estimated scf accuracy < 0.00000453 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.12E-08, avg # of iterations = 1.1
|
|
52 2.000000 -2.000000 -2.000000 0.688646E-02 -0.170596E-17
|
|
53 2.000000 2.000000 -2.000000 0.688646E-02 -0.505647E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.688646E-02 -0.112310E-18
|
|
55 2.000000 -2.000000 2.000000 0.688646E-02 -0.256996E-18
|
|
56 -2.000000 2.000000 -2.000000 0.688646E-02 0.513992E-18
|
|
57 2.000000 2.000000 2.000000 0.688646E-02 0.481617E-18
|
|
58 -2.000000 -2.000000 2.000000 0.688646E-02 0.112153E-18
|
|
59 -2.000000 2.000000 2.000000 0.688646E-02 0.384961E-18
|
|
|
|
total cpu time spent up to now is 0.81 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
|
|
|
|
4.9887 11.1862 11.1862 11.1862 12.0758 12.0758 38.8576 41.0127
|
|
41.0127 41.0128
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
|
|
|
|
7.1533 10.9393 11.3566 11.3566 12.1676 12.1676 27.5237 38.3701
|
|
38.3701 38.4663
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
|
|
|
|
9.1021 11.1529 11.1529 12.6897 12.6897 13.4641 18.6326 37.0229
|
|
37.6066 37.6066
|
|
|
|
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
|
|
|
|
7.7921 10.4207 11.6202 11.9038 11.9038 12.3705 32.3367 32.3367
|
|
33.7588 34.5392
|
|
|
|
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
|
|
|
|
9.7564 10.3175 11.2516 11.8800 12.7333 15.5218 21.5952 27.6708
|
|
31.2988 35.1293
|
|
|
|
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
|
|
|
|
9.6203 10.6639 10.8823 11.7290 12.0762 14.1925 24.5909 26.0217
|
|
35.8950 37.3860
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
|
|
|
|
9.2493 9.6945 12.6709 12.8436 12.8436 16.0622 22.1019 28.1778
|
|
28.1778 32.9158
|
|
|
|
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
|
|
|
|
10.0184 10.6646 10.6646 12.0433 12.8442 20.9460 20.9460 23.1293
|
|
24.0490 44.6510
|
|
|
|
the Fermi energy is 15.2769 ev
|
|
|
|
! total energy = -87.83069604 Ry
|
|
Harris-Foulkes estimate = -87.83069607 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -10.22171427 Ry
|
|
hartree contribution = 18.87793500 Ry
|
|
xc contribution = -14.05404896 Ry
|
|
ewald contribution = -82.43214134 Ry
|
|
smearing contrib. (-TS) = -0.00072647 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 0.88s CPU time, 0.91s wall time
|
|
|
|
init_run : 0.37s CPU
|
|
electrons : 0.40s CPU
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.01s CPU
|
|
potinit : 0.00s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 0.22s CPU ( 6 calls, 0.037 s avg)
|
|
sum_band : 0.10s CPU ( 6 calls, 0.016 s avg)
|
|
v_of_rho : 0.01s CPU ( 7 calls, 0.002 s avg)
|
|
newd : 0.06s CPU ( 7 calls, 0.008 s avg)
|
|
mix_rho : 0.01s CPU ( 6 calls, 0.001 s avg)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU ( 104 calls, 0.000 s avg)
|
|
cegterg : 0.22s CPU ( 48 calls, 0.005 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.16s CPU ( 164 calls, 0.001 s avg)
|
|
s_psi : 0.01s CPU ( 164 calls, 0.000 s avg)
|
|
g_psi : 0.00s CPU ( 108 calls, 0.000 s avg)
|
|
cdiaghg : 0.04s CPU ( 156 calls, 0.000 s avg)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.00s CPU ( 164 calls, 0.000 s avg)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU ( 212 calls, 0.000 s avg)
|
|
cft3 : 0.02s CPU ( 52 calls, 0.000 s avg)
|
|
cft3s : 0.16s CPU ( 2985 calls, 0.000 s avg)
|
|
interpolate : 0.00s CPU ( 13 calls, 0.000 s avg)
|
|
davcio : 0.00s CPU ( 152 calls, 0.000 s avg)
|
|
|