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Program PWSCF v.4.0 starts ...
Today is 28Apr2008 at 15:56: 1
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
Generating pointlists ...
new r_m : 0.2917
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= 8
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
Noncollinear calculation without spin-orbit
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)
16 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= 28
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143
k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0238095
k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0238095
k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0238095
k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0238095
k( 6) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0238095
k( 7) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0238095
k( 8) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0238095
k( 9) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0238095
k( 10) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0238095
k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0238095
k( 12) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143
k( 13) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0119048
k( 14) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0119048
k( 15) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0119048
k( 16) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0119048
k( 17) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0119048
k( 18) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0119048
k( 19) = ( 0.0000000 0.7000000 0.7000000), wk = 0.0119048
k( 20) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0119048
k( 21) = ( 0.0000000 0.9000000 0.9000000), wk = 0.0119048
k( 22) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0119048
k( 23) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143
k( 24) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0357143
k( 25) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0357143
k( 26) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0357143
k( 27) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0357143
k( 28) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0357143
G cutoff = 344.1848 ( 6735 G-vectors) FFT grid: ( 27, 27, 27)
G cutoff = 114.7283 ( 1243 G-vectors) smooth grid: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.04 Mb ( 340, 8)
NL pseudopotentials 0.03 Mb ( 170, 13)
Each V/rho on FFT grid 0.30 Mb ( 19683)
Each G-vector array 0.05 Mb ( 6735)
G-vector shells 0.00 Mb ( 118)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.17 Mb ( 340, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 13, 2, 8)
Arrays for rho mixing 2.40 Mb ( 19683, 8)
The potential is recalculated from file :
cu.save/charge-density.dat
Starting wfc are 12 atomic wfcs
total cpu time spent up to now is 0.53 secs
per-process dynamical memory: 9.6 Mb
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 9.09E-09, avg # of iterations = 7.0
total cpu time spent up to now is 1.18 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 band energies (ev):
4.9903 4.9906 11.2116 11.2116 11.2116 11.2117 11.2117 11.2117
k = 0.0000 0.0000 0.1000 band energies (ev):
5.1159 5.1161 11.1731 11.1732 11.2431 11.2431 11.2431 11.2431
k = 0.0000 0.0000 0.2000 band energies (ev):
5.4880 5.4882 11.0620 11.0621 11.3362 11.3362 11.3363 11.3363
k = 0.0000 0.0000 0.3000 band energies (ev):
6.0906 6.0909 10.8906 10.8907 11.4875 11.4875 11.4876 11.4876
k = 0.0000 0.0000 0.4000 band energies (ev):
6.8876 6.8878 10.6773 10.6774 11.6895 11.6895 11.6896 11.6896
k = 0.0000 0.0000 0.5000 band energies (ev):
7.7951 7.7953 10.4445 10.4445 11.6421 11.6422 11.9302 11.9302
k = 0.0000 0.0000 0.6000 band energies (ev):
8.6221 8.6223 10.2154 10.2155 11.8915 11.8916 12.1917 12.1917
k = 0.0000 0.0000 0.7000 band energies (ev):
9.1075 9.1077 10.0120 10.0121 12.4481 12.4481 12.4481 12.4481
k = 0.0000 0.0000 0.8000 band energies (ev):
9.2577 9.2579 9.8526 9.8527 12.6393 12.6394 12.6681 12.6681
k = 0.0000 0.0000 0.9000 band energies (ev):
9.2714 9.2715 9.7513 9.7514 12.6823 12.6824 12.8181 12.8181
k = 0.0000 0.0000 1.0000 band energies (ev):
9.2658 9.2660 9.7168 9.7169 12.6972 12.6973 12.8718 12.8718
k = 0.0000 0.0000 0.0000 band energies (ev):
4.9903 4.9906 11.2116 11.2116 11.2116 11.2117 11.2117 11.2117
k = 0.0000 0.1000 0.1000 band energies (ev):
5.2406 5.2408 11.1525 11.1526 11.2578 11.2579 11.2699 11.2700
k = 0.0000 0.2000 0.2000 band energies (ev):
5.9707 5.9710 11.0003 11.0004 11.3808 11.3809 11.3903 11.3904
k = 0.0000 0.3000 0.3000 band energies (ev):
7.1065 7.1067 10.8191 10.8191 11.3769 11.3769 11.5926 11.5927
k = 0.0000 0.4000 0.4000 band energies (ev):
8.4632 8.4634 10.6900 10.6901 11.1997 11.1998 11.7385 11.7386
k = 0.0000 0.5000 0.5000 band energies (ev):
9.6304 9.6306 10.6866 10.6867 10.9039 10.9040 11.7533 11.7534
k = 0.0000 0.6000 0.6000 band energies (ev):
10.1588 10.1589 10.5468 10.5469 10.8641 10.8642 11.8838 11.8839
k = 0.0000 0.7000 0.7000 band energies (ev):
10.0490 10.0491 10.2430 10.2431 11.2485 11.2486 12.1132 12.1132
k = 0.0000 0.8000 0.8000 band energies (ev):
9.6834 9.6835 9.9909 9.9910 11.8276 11.8277 12.3845 12.3846
k = 0.0000 0.9000 0.9000 band energies (ev):
9.3815 9.3816 9.7902 9.7903 12.4981 12.4982 12.6092 12.6093
k = 0.0000 1.0000 1.0000 band energies (ev):
9.2658 9.2660 9.7168 9.7169 12.6972 12.6973 12.8718 12.8718
k = 0.0000 0.0000 0.0000 band energies (ev):
4.9903 4.9906 11.2116 11.2116 11.2116 11.2117 11.2117 11.2117
k = 0.1000 0.1000 0.1000 band energies (ev):
5.3643 5.3645 11.1345 11.1345 11.2816 11.2816 11.2817 11.2817
k = 0.2000 0.2000 0.2000 band energies (ev):
6.4308 6.4310 10.9837 10.9838 11.3861 11.3861 11.3862 11.3862
k = 0.3000 0.3000 0.3000 band energies (ev):
7.9098 7.9101 11.0742 11.0743 11.3385 11.3385 11.3386 11.3386
k = 0.4000 0.4000 0.4000 band energies (ev):
8.9173 8.9174 11.2266 11.2266 11.2266 11.2266 12.1743 12.1745
k = 0.5000 0.5000 0.5000 band energies (ev):
9.1193 9.1195 11.1770 11.1770 11.1771 11.1771 12.7169 12.7169
Writing output data file cu.save
PWSCF : 1.26s CPU time, 1.29s wall time
init_run : 0.50s CPU
electrons : 0.65s CPU
Called by init_run:
wfcinit : 0.00s CPU
potinit : 0.02s CPU
Called by electrons:
c_bands : 0.65s CPU
v_of_rho : 0.01s CPU
newd : 0.02s CPU
Called by c_bands:
init_us_2 : 0.00s CPU ( 28 calls, 0.000 s avg)
cegterg : 0.53s CPU ( 28 calls, 0.019 s avg)
Called by *egterg:
h_psi : 0.46s CPU ( 251 calls, 0.002 s avg)
s_psi : 0.01s CPU ( 251 calls, 0.000 s avg)
g_psi : 0.01s CPU ( 195 calls, 0.000 s avg)
cdiaghg : 0.05s CPU ( 223 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.02s CPU ( 251 calls, 0.000 s avg)
General routines
calbec : 0.02s CPU ( 251 calls, 0.000 s avg)
cft3 : 0.01s CPU ( 14 calls, 0.001 s avg)
cft3s : 0.26s CPU ( 6852 calls, 0.000 s avg)
interpolate : 0.00s CPU ( 4 calls, 0.001 s avg)
davcio : 0.00s CPU ( 28 calls, 0.000 s avg)
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