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quantum-espresso/NMR_new/test_nmr/si.scf.out-ref

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Program PWSCF v.3.1.1 starts ...
Today is 28Jun2006 at 13:58:39
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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
kinetic-energy cutoff = 18.0000 Ry
charge density cutoff = 72.0000 Ry
convergence threshold = 1.0E-08
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 )
PSEUDO 1 is Si zval = 4.0 lmax= 1 lloc= 0
(in numerical form: 495 grid points, xmin = 0.00, dx = 0.0000)
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= 16
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0740741
k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370
k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
k( 6) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.2222222
k( 7) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.2222222
k( 8) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.2222222
k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111
k( 10) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556
k( 11) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.2222222
k( 12) = ( 0.6666667 0.0000000 0.6666667), wk = 0.1111111
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0277778
k( 14) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.2222222
k( 15) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.2222222
k( 16) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.1111111
G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20)
nbndx = 16 nbnd = 4 natomwfc = 18 npwx = 347
nelec = 8.00 nkb = 8 ngl = 65
Initial potential from superposition of free atoms
starting charge 7.99872, renormalised to 8.00000
Starting wfc are atomic
total cpu time spent up to now is 0.39 secs
Self-consistent Calculation
iteration # 1 ecut= 18.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.77E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.80 secs
total energy = -15.87088096 ryd
estimated scf accuracy < 0.06222342 ryd
iteration # 2 ecut= 18.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 7.78E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.98 secs
total energy = -15.87378369 ryd
estimated scf accuracy < 0.00231167 ryd
iteration # 3 ecut= 18.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 2.89E-05, avg # of iterations = 2.2
total cpu time spent up to now is 1.21 secs
total energy = -15.87421390 ryd
estimated scf accuracy < 0.00006715 ryd
iteration # 4 ecut= 18.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 8.39E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.45 secs
total energy = -15.87422963 ryd
estimated scf accuracy < 0.00000551 ryd
iteration # 5 ecut= 18.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 6.88E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.68 secs
total energy = -15.87423053 ryd
estimated scf accuracy < 0.00000007 ryd
iteration # 6 ecut= 18.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 8.75E-10, avg # of iterations = 2.4
total cpu time spent up to now is 1.94 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
-5.8627 6.2116 6.2116 6.2116
k =-0.1667 0.1667-0.1667 ( 338 PWs) bands (ev):
-5.4959 3.8079 5.7552 5.7552
k =-0.3333 0.3333-0.3333 ( 344 PWs) bands (ev):
-4.4615 0.8153 5.2021 5.2021
k = 0.5000-0.5000 0.5000 ( 344 PWs) bands (ev):
-3.4782 -0.8539 5.0030 5.0030
k = 0.0000 0.3333 0.0000 ( 335 PWs) bands (ev):
-5.3713 4.1772 4.9985 4.9985
k =-0.1667 0.5000-0.1667 ( 335 PWs) bands (ev):
-4.5418 1.7442 4.1866 4.4399
k = 0.6667-0.3333 0.6667 ( 347 PWs) bands (ev):
-3.3214 -0.4680 3.3891 4.4123
k = 0.5000-0.1667 0.5000 ( 347 PWs) bands (ev):
-3.7173 0.1453 3.1089 4.9009
k = 0.3333 0.0000 0.3333 ( 341 PWs) bands (ev):
-4.8976 2.4737 3.7445 5.6439
k = 0.0000 0.6667 0.0000 ( 335 PWs) bands (ev):
-3.9273 1.1871 3.7577 3.7577
k = 0.8333-0.1667 0.8333 ( 346 PWs) bands (ev):
-2.7425 -0.3848 2.4996 3.6204
k = 0.6667 0.0000 0.6667 ( 347 PWs) bands (ev):
-2.5348 -0.5994 1.6942 4.0711
k = 0.0000-1.0000 0.0000 ( 342 PWs) bands (ev):
-1.6536 -1.6536 3.3178 3.3178
k = 0.6667-0.3333 1.0000 ( 343 PWs) bands (ev):
-3.5334 0.5433 2.5640 3.8719
k = 0.5000-0.1667 0.8333 ( 346 PWs) bands (ev):
-2.5236 -0.6806 2.1172 3.3911
k =-0.3333-1.0000 0.0000 ( 344 PWs) bands (ev):
-1.5255 -1.5255 2.4848 2.4848
! total energy = -15.87423055 ryd
estimated scf accuracy < 1.3E-09 ryd
band energy sum = 0.64667975 ryd
one-electron contribution = 4.75647002 ryd
hartree contribution = 1.08513367 ryd
xc contribution = -4.81607557 ryd
ewald contribution = -16.89975867 ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (ryd/bohr**3) (kbar) P= -12.08
-0.00008213 0.00000000 0.00000000 -12.08 0.00 0.00
0.00000000 -0.00008213 0.00000000 0.00 -12.08 0.00
0.00000000 0.00000000 -0.00008213 0.00 0.00 -12.08
Writing output data file si.save
PWSCF : 2.08s CPU time
init_run : 0.38s CPU
electrons : 1.56s CPU
forces : 0.02s CPU
stress : 0.07s CPU
electrons : 1.56s CPU
c_bands : 1.24s CPU ( 7 calls, 0.178 s avg)
sum_band : 0.26s CPU ( 7 calls, 0.038 s avg)
v_of_rho : 0.02s CPU ( 7 calls, 0.002 s avg)
mix_rho : 0.00s CPU ( 7 calls, 0.000 s avg)
c_bands : 1.24s CPU ( 7 calls, 0.178 s avg)
init_us_2 : 0.06s CPU ( 272 calls, 0.000 s avg)
cegterg : 1.20s CPU ( 112 calls, 0.011 s avg)
sum_band : 0.26s CPU ( 7 calls, 0.038 s avg)
wfcrot : 0.29s CPU ( 16 calls, 0.018 s avg)
cegterg : 1.20s CPU ( 112 calls, 0.011 s avg)
h_psi : 1.36s CPU ( 330 calls, 0.004 s avg)
g_psi : 0.01s CPU ( 202 calls, 0.000 s avg)
cdiaghg : 0.03s CPU ( 298 calls, 0.000 s avg)
update : 0.00s CPU ( 202 calls, 0.000 s avg)
last : 0.00s CPU ( 112 calls, 0.000 s avg)
h_psi : 1.36s CPU ( 330 calls, 0.004 s avg)
init : 0.00s CPU ( 330 calls, 0.000 s avg)
firstfft : 0.65s CPU ( 1457 calls, 0.000 s avg)
secondfft : 0.58s CPU ( 1457 calls, 0.000 s avg)
add_vuspsi : 0.04s CPU ( 330 calls, 0.000 s avg)
General routines
ccalbec : 0.03s CPU ( 362 calls, 0.000 s avg)
cft3 : 0.03s CPU ( 34 calls, 0.001 s avg)
cft3s : 1.38s CPU ( 3362 calls, 0.000 s avg)
davcio : 0.02s CPU ( 384 calls, 0.000 s avg)
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