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quantum-espresso/tests/uspp-cg.ref

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Program PWSCF v.4.1a starts ...
Today is 11Jul2009 at 9:38:30
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 = 8 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
Each subspace H/S matrix 0.00 Mb ( 10, 10)
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 0.41 secs
per-process dynamical memory: 5.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 5.0
total cpu time spent up to now is 0.50 secs
total energy = -87.73383525 Ry
Harris-Foulkes estimate = -87.88894098 Ry
estimated scf accuracy < 0.21043854 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 1.91E-03, avg # of iterations = 3.5
total cpu time spent up to now is 0.57 secs
total energy = -87.80512523 Ry
Harris-Foulkes estimate = -87.87701722 Ry
estimated scf accuracy < 0.14002542 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 1.27E-03, avg # of iterations = 3.1
total cpu time spent up to now is 0.64 secs
total energy = -87.83048558 Ry
Harris-Foulkes estimate = -87.83054982 Ry
estimated scf accuracy < 0.00013913 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 1.26E-06, avg # of iterations = 5.7
total cpu time spent up to now is 0.74 secs
total energy = -87.83068764 Ry
Harris-Foulkes estimate = -87.83070438 Ry
estimated scf accuracy < 0.00003556 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
CG style diagonalization
ethr = 3.23E-07, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.688717E-02 -0.944984E-18
53 2.000000 2.000000 -2.000000 0.688717E-02 -0.481648E-18
54 -2.000000 -2.000000 -2.000000 0.688717E-02 -0.176559E-18
55 2.000000 -2.000000 2.000000 0.688717E-02 -0.256996E-18
56 -2.000000 2.000000 -2.000000 0.688717E-02 0.513992E-18
57 2.000000 2.000000 2.000000 0.688717E-02 0.674364E-18
58 -2.000000 -2.000000 2.000000 0.688717E-02 0.329433E-18
59 -2.000000 2.000000 2.000000 0.688717E-02 0.778298E-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):
4.9885 11.1832 11.1832 11.1832 12.0727 12.0727 38.8576 41.0125
41.0126 41.0127
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
7.1529 10.9366 11.3536 11.3536 12.1644 12.1644 27.5230 38.3696
38.3696 38.4664
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
9.1001 11.1500 11.1500 12.6864 12.6864 13.4640 18.6309 37.0231
37.6062 37.6062
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
7.7918 10.4179 11.6175 11.9007 11.9007 12.3673 32.3362 32.3362
33.7584 34.5384
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
9.7543 10.3151 11.2490 11.8770 12.7300 15.5203 21.5943 27.6700
31.2983 35.1288
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
9.6191 10.6612 10.8796 11.7261 12.0730 14.1901 24.5899 26.0210
35.8944 37.3857
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
9.2472 9.6920 12.6677 12.8403 12.8403 16.0620 22.1007 28.1775
28.1775 32.9147
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
10.0161 10.6620 10.6620 12.0402 12.8409 20.9451 20.9451 23.1284
24.0481 44.6517
the Fermi energy is 15.2754 ev
! total energy = -87.83069594 Ry
Harris-Foulkes estimate = -87.83069595 Ry
estimated scf accuracy < 0.00000013 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.22416214 Ry
hartree contribution = 18.88100792 Ry
xc contribution = -14.05467389 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 : 0.88s CPU time, 0.93s 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 : 0.25s CPU ( 5 calls, 0.050 s avg)
sum_band : 0.08s CPU ( 5 calls, 0.017 s avg)
v_of_rho : 0.01s CPU ( 6 calls, 0.002 s avg)
newd : 0.05s CPU ( 6 calls, 0.008 s avg)
mix_rho : 0.00s CPU ( 5 calls, 0.001 s avg)
Called by c_bands:
init_us_2 : 0.00s CPU ( 88 calls, 0.000 s avg)
ccgdiagg : 0.20s CPU ( 40 calls, 0.005 s avg)
wfcrot : 0.06s CPU ( 40 calls, 0.001 s avg)
Called by *cgdiagg:
h_psi : 0.21s CPU ( 1338 calls, 0.000 s avg)
s_psi : 0.02s CPU ( 2636 calls, 0.000 s avg)
cdiaghg : 0.00s CPU ( 40 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.01s CPU ( 1338 calls, 0.000 s avg)
General routines
calbec : 0.01s CPU ( 2676 calls, 0.000 s avg)
cft3 : 0.02s CPU ( 44 calls, 0.000 s avg)
cft3s : 0.18s CPU ( 3807 calls, 0.000 s avg)
interpolate : 0.01s CPU ( 11 calls, 0.001 s avg)
davcio : 0.00s CPU ( 128 calls, 0.000 s avg)
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