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quantum-espresso/tests/uspp-mixing_localTF.ref

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Program PWSCF v.4.3b starts on 25Mar2011 at 7:48:57
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
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
Stick Mesh
----------
nst = 313, nstw = 55, nsts = 151
n.st n.stw n.sts n.g n.gw n.gs
min 313 55 151 3695 283 1243
max 313 55 151 3695 283 1243
313 55 151 3695 283 1243
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 local-TF mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
EXX-fraction = 0.00
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
MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7
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 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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 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 0.42 secs
per-process dynamical memory: 5.1 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 = -87.77688089 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 = 1.1
total cpu time spent up to now is 0.56 secs
total energy = -87.83041702 Ry
Harris-Foulkes estimate = -87.83060830 Ry
estimated scf accuracy < 0.00117031 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.06E-05, avg # of iterations = 3.5
negative rho (up, down): 0.244E-05 0.000E+00
total cpu time spent up to now is 0.62 secs
total energy = -87.83069579 Ry
Harris-Foulkes estimate = -87.83068595 Ry
estimated scf accuracy < 0.00008942 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.13E-07, avg # of iterations = 1.0
negative rho (up, down): 0.194E-06 0.000E+00
total cpu time spent up to now is 0.68 secs
total energy = -87.83069498 Ry
Harris-Foulkes estimate = -87.83069700 Ry
estimated scf accuracy < 0.00000378 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.44E-08, avg # of iterations = 1.1
total cpu time spent up to now is 0.73 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9884 11.1835 11.1835 11.1835 12.0729 12.0729 38.8573 41.0124
41.0124 41.0124
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
7.1529 10.9368 11.3539 11.3539 12.1646 12.1646 27.5229 38.3695
38.3695 38.4662
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
9.1003 11.1502 11.1502 12.6866 12.6866 13.4638 18.6310 37.0229
37.6061 37.6061
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
7.7917 10.4182 11.6176 11.9010 11.9010 12.3675 32.3361 32.3361
33.7582 34.5383
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
9.7544 10.3153 11.2492 11.8772 12.7303 15.5203 21.5943 27.6700
31.2983 35.1287
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
9.6191 10.6614 10.8798 11.7262 12.0733 14.1903 24.5899 26.0210
35.8943 37.3856
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
9.2473 9.6922 12.6679 12.8406 12.8406 16.0618 22.1007 28.1774
28.1774 32.9146
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
10.0163 10.6622 10.6622 12.0404 12.8412 20.9450 20.9450 23.1284
24.0482 44.6504
the Fermi energy is 15.2754 ev
! total energy = -87.83069602 Ry
Harris-Foulkes estimate = -87.83069561 Ry
estimated scf accuracy < 0.00000019 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.22411345 Ry
hartree contribution = 18.88095269 Ry
xc contribution = -14.05466744 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
init_run : 0.37s CPU 0.38s WALL ( 1 calls)
electrons : 0.30s CPU 0.31s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.16s CPU 0.16s WALL ( 5 calls)
sum_band : 0.07s CPU 0.07s WALL ( 5 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 6 calls)
newd : 0.04s CPU 0.04s WALL ( 6 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 88 calls)
cegterg : 0.16s CPU 0.15s WALL ( 40 calls)
Called by *egterg:
h_psi : 0.10s CPU 0.10s WALL ( 141 calls)
s_psi : 0.00s CPU 0.00s WALL ( 141 calls)
g_psi : 0.01s CPU 0.00s WALL ( 93 calls)
cdiaghg : 0.03s CPU 0.04s WALL ( 133 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 141 calls)
General routines
calbec : 0.00s CPU 0.01s WALL ( 181 calls)
fft : 0.03s CPU 0.02s WALL ( 49 calls)
ffts : 0.00s CPU 0.00s WALL ( 79 calls)
fftw : 0.07s CPU 0.08s WALL ( 2512 calls)
interpolate : 0.01s CPU 0.01s WALL ( 11 calls)
davcio : 0.00s CPU 0.00s WALL ( 128 calls)
PWSCF : 0.77s CPU 0.80s WALL
This run was terminated on: 7:48:58 25Mar2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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