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quantum-espresso/PP/examples/WAN90_example/reference/diamond.nscf.out

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Program PWSCF v.3.1.1 starts ...
Today is 9Oct2006 at 15:37: 6
Parallel version (MPI)
Number of processors in use: 2
R & G space division: proc/pool = 2
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
looking for the optimal diagonalization algorithm ...
a serial algorithm will be used
Planes per process (thick) : nr3 = 18 npp = 9 ncplane = 324
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 9 99 957 9 99 957 42 230
2 9 100 960 9 100 960 43 229
0 18 199 1917 18 199 1917 85 459
bravais-lattice index = 2
lattice parameter (a_0) = 6.1000 a.u.
unit-cell volume = 56.7452 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
convergence threshold = 1.0E-11
beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 6.100000 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 )
PSEUDO 1 is C zval = 4.0 lmax= 0 lloc= 0
(in numerical form: 269 grid points, xmin = 0.00, dx = 0.0000)
atomic species valence mass pseudopotential
C 4.00 12.00000 C ( 1.00)
48 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 C tau( 1) = ( 0.1250000 -0.1250000 -0.1250000 )
2 C tau( 2) = ( -0.1250000 0.1250000 0.1250000 )
number of k points= 64
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 = 0.0312500
k( 3) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0312500
k( 4) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0312500
k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500
k( 6) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0312500
k( 7) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0312500
k( 8) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0312500
k( 9) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0312500
k( 10) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0312500
k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0312500
k( 12) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0312500
k( 13) = ( -0.7500000 -0.7500000 0.7500000), wk = 0.0312500
k( 14) = ( -0.5000000 -0.5000000 1.0000000), wk = 0.0312500
k( 15) = ( -0.2500000 -0.2500000 1.2500000), wk = 0.0312500
k( 16) = ( 0.0000000 0.0000000 1.5000000), wk = 0.0312500
k( 17) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k( 18) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0312500
k( 20) = ( 0.5000000 1.0000000 0.5000000), wk = 0.0312500
k( 21) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500
k( 22) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0312500
k( 23) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0312500
k( 24) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0312500
k( 25) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.0312500
k( 26) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0312500
k( 27) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0312500
k( 28) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0312500
k( 29) = ( -1.0000000 -0.5000000 0.5000000), wk = 0.0312500
k( 30) = ( -0.7500000 -0.2500000 0.7500000), wk = 0.0312500
k( 31) = ( -0.5000000 0.0000000 1.0000000), wk = 0.0312500
k( 32) = ( -0.2500000 0.2500000 1.2500000), wk = 0.0312500
k( 33) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0312500
k( 34) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0312500
k( 35) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0312500
k( 36) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0312500
k( 37) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.0312500
k( 38) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0312500
k( 39) = ( -0.2500000 0.7500000 0.2500000), wk = 0.0312500
k( 40) = ( 0.0000000 1.0000000 0.5000000), wk = 0.0312500
k( 41) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 42) = ( -0.7500000 0.2500000 0.2500000), wk = 0.0312500
k( 43) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0312500
k( 44) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0312500
k( 45) = ( -1.2500000 -0.2500000 0.2500000), wk = 0.0312500
k( 46) = ( -1.0000000 0.0000000 0.5000000), wk = 0.0312500
k( 47) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0312500
k( 48) = ( -0.5000000 0.5000000 1.0000000), wk = 0.0312500
k( 49) = ( -0.7500000 0.7500000 -0.7500000), wk = 0.0312500
k( 50) = ( -0.5000000 1.0000000 -0.5000000), wk = 0.0312500
k( 51) = ( -0.2500000 1.2500000 -0.2500000), wk = 0.0312500
k( 52) = ( 0.0000000 1.5000000 0.0000000), wk = 0.0312500
k( 53) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0312500
k( 54) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0312500
k( 55) = ( -0.5000000 1.0000000 0.0000000), wk = 0.0312500
k( 56) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0312500
k( 57) = ( -1.2500000 0.2500000 -0.2500000), wk = 0.0312500
k( 58) = ( -1.0000000 0.5000000 0.0000000), wk = 0.0312500
k( 59) = ( -0.7500000 0.7500000 0.2500000), wk = 0.0312500
k( 60) = ( -0.5000000 1.0000000 0.5000000), wk = 0.0312500
k( 61) = ( -1.5000000 0.0000000 0.0000000), wk = 0.0312500
k( 62) = ( -1.2500000 0.2500000 0.2500000), wk = 0.0312500
k( 63) = ( -1.0000000 0.5000000 0.5000000), wk = 0.0312500
k( 64) = ( -0.7500000 0.7500000 0.7500000), wk = 0.0312500
G cutoff = 150.8064 ( 1917 G-vectors) FFT grid: ( 18, 18, 18)
nbndx = 16 nbnd = 4 natomwfc = 8 npwx = 133
nelec = 8.00 nkb = 2 ngl = 52
The potential is recalculated from file :
di.save/charge-density.xml
Starting wfc are atomic
total cpu time spent up to now is 0.25 secs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-13, avg # of iterations = 11.2
total cpu time spent up to now is 1.78 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 band energies (ev):
-6.4387 19.3980 19.3980 19.3980
k = 0.2500 0.2500 0.2500 band energies (ev):
-4.3800 11.1722 17.0933 17.0933
k = 0.5000 0.5000 0.5000 band energies (ev):
1.3328 2.0781 15.8056 15.8056
k = 0.7500 0.7500 0.7500 band energies (ev):
-4.3800 11.1722 17.0933 17.0933
k =-0.2500-0.2500 0.2500 band energies (ev):
-4.3800 11.1722 17.0933 17.0933
k = 0.0000 0.0000 0.5000 band energies (ev):
-3.6839 13.8639 13.8639 14.5739
k = 0.2500 0.2500 0.7500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k = 0.5000 0.5000 1.0000 band energies (ev):
-1.0019 8.9712 9.4601 15.4030
k =-0.5000-0.5000 0.5000 band energies (ev):
1.3328 2.0781 15.8056 15.8056
k =-0.2500-0.2500 0.7500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k = 0.0000 0.0000 1.0000 band energies (ev):
4.2492 4.2492 11.0421 11.0421
k = 0.2500 0.2500 1.2500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k =-0.7500-0.7500 0.7500 band energies (ev):
-4.3800 11.1722 17.0933 17.0933
k =-0.5000-0.5000 1.0000 band energies (ev):
-1.0019 8.9712 9.4601 15.4030
k =-0.2500-0.2500 1.2500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k = 0.0000 0.0000 1.5000 band energies (ev):
-3.6839 13.8639 13.8639 14.5739
k =-0.2500 0.2500-0.2500 band energies (ev):
-4.3800 11.1722 17.0933 17.0933
k = 0.0000 0.5000 0.0000 band energies (ev):
-3.6839 13.8639 13.8639 14.5739
k = 0.2500 0.7500 0.2500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k = 0.5000 1.0000 0.5000 band energies (ev):
-1.0019 8.9712 9.4601 15.4030
k =-0.5000 0.0000 0.0000 band energies (ev):
-3.6839 13.8639 13.8639 14.5739
k =-0.2500 0.2500 0.2500 band energies (ev):
-4.3800 11.1722 17.0933 17.0933
k = 0.0000 0.5000 0.5000 band energies (ev):
-1.0019 8.9712 9.4601 15.4030
k = 0.2500 0.7500 0.7500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k =-0.7500-0.2500 0.2500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k =-0.5000 0.0000 0.5000 band energies (ev):
-1.0019 8.9712 9.4601 15.4030
k =-0.2500 0.2500 0.7500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k = 0.0000 0.5000 1.0000 band energies (ev):
5.7054 5.7054 7.9453 7.9453
k =-1.0000-0.5000 0.5000 band energies (ev):
-1.0019 8.9712 9.4601 15.4030
k =-0.7500-0.2500 0.7500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k =-0.5000 0.0000 1.0000 band energies (ev):
5.7054 5.7054 7.9453 7.9453
k =-0.2500 0.2500 1.2500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k =-0.5000 0.5000-0.5000 band energies (ev):
1.3328 2.0781 15.8056 15.8056
k =-0.2500 0.7500-0.2500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k = 0.0000 1.0000 0.0000 band energies (ev):
4.2492 4.2492 11.0421 11.0421
k = 0.2500 1.2500 0.2500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k =-0.7500 0.2500-0.2500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k =-0.5000 0.5000 0.0000 band energies (ev):
-1.0019 8.9712 9.4601 15.4030
k =-0.2500 0.7500 0.2500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k = 0.0000 1.0000 0.5000 band energies (ev):
5.7054 5.7054 7.9453 7.9453
k =-1.0000 0.0000 0.0000 band energies (ev):
4.2492 4.2492 11.0421 11.0421
k =-0.7500 0.2500 0.2500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k =-0.5000 0.5000 0.5000 band energies (ev):
1.3328 2.0781 15.8056 15.8056
k =-0.2500 0.7500 0.7500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k =-1.2500-0.2500 0.2500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k =-1.0000 0.0000 0.5000 band energies (ev):
5.7054 5.7054 7.9453 7.9453
k =-0.7500 0.2500 0.7500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k =-0.5000 0.5000 1.0000 band energies (ev):
-1.0019 8.9712 9.4601 15.4030
k =-0.7500 0.7500-0.7500 band energies (ev):
-4.3800 11.1722 17.0933 17.0933
k =-0.5000 1.0000-0.5000 band energies (ev):
-1.0019 8.9712 9.4601 15.4030
k =-0.2500 1.2500-0.2500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k = 0.0000 1.5000 0.0000 band energies (ev):
-3.6839 13.8639 13.8639 14.5739
k =-1.0000 0.5000-0.5000 band energies (ev):
-1.0019 8.9712 9.4601 15.4030
k =-0.7500 0.7500-0.2500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k =-0.5000 1.0000 0.0000 band energies (ev):
5.7054 5.7054 7.9453 7.9453
k =-0.2500 1.2500 0.2500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k =-1.2500 0.2500-0.2500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k =-1.0000 0.5000 0.0000 band energies (ev):
5.7054 5.7054 7.9453 7.9453
k =-0.7500 0.7500 0.2500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k =-0.5000 1.0000 0.5000 band energies (ev):
-1.0019 8.9712 9.4601 15.4030
k =-1.5000 0.0000 0.0000 band energies (ev):
-3.6839 13.8639 13.8639 14.5739
k =-1.2500 0.2500 0.2500 band energies (ev):
0.9925 6.0964 10.9236 12.9161
k =-1.0000 0.5000 0.5000 band energies (ev):
-1.0019 8.9712 9.4601 15.4030
k =-0.7500 0.7500 0.7500 band energies (ev):
-4.3800 11.1722 17.0933 17.0933
Writing output data file di.save
PWSCF : 1.92s CPU time
init_run : 0.24s CPU
electrons : 1.53s CPU
electrons : 1.53s CPU
c_bands : 1.53s CPU
sum_band : 0.06s CPU
v_of_rho : 0.00s CPU
c_bands : 1.53s CPU
init_us_2 : 0.01s CPU ( 192 calls, 0.000 s avg)
cegterg : 1.53s CPU ( 64 calls, 0.024 s avg)
sum_band : 0.06s CPU
wfcrot : 0.22s CPU ( 64 calls, 0.003 s avg)
cegterg : 1.53s CPU ( 64 calls, 0.024 s avg)
h_psi : 1.33s CPU ( 846 calls, 0.002 s avg)
g_psi : 0.03s CPU ( 718 calls, 0.000 s avg)
cdiaghg : 0.14s CPU ( 782 calls, 0.000 s avg)
update : 0.02s CPU ( 718 calls, 0.000 s avg)
last : 0.01s CPU ( 256 calls, 0.000 s avg)
h_psi : 1.33s CPU ( 846 calls, 0.002 s avg)
init : 0.01s CPU ( 846 calls, 0.000 s avg)
firstfft : 0.58s CPU ( 3547 calls, 0.000 s avg)
secondfft : 0.62s CPU ( 3547 calls, 0.000 s avg)
add_vuspsi : 0.00s CPU ( 846 calls, 0.000 s avg)
General routines
ccalbec : 0.06s CPU ( 846 calls, 0.000 s avg)
cft3 : 0.01s CPU ( 3 calls, 0.003 s avg)
cft3s : 1.21s CPU ( 7350 calls, 0.000 s avg)
davcio : 0.01s CPU ( 256 calls, 0.000 s avg)
Parallel routines
reduce : 0.20s CPU ( 3266 calls, 0.000 s avg)
fft_scatter : 0.40s CPU ( 7353 calls, 0.000 s avg)
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