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Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:27
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 H.pz-vbc.UPF: wavefunction(s) 1S renormalized
gamma-point specific algorithms are used
bravais-lattice index = 13
lattice parameter (a_0) = 10.0000 a.u.
unit-cell volume = 1492.4812 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 2.00
number of Kohn-Sham states= 1
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
EXX-fraction = 0.00
celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
celldm(4)= 0.100000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 0.500000 0.000000 -1.000000 )
a(2) = ( 0.150000 1.492481 0.000000 )
a(3) = ( 0.500000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 -0.100504 -0.500000 )
b(2) = ( 0.000000 0.670025 0.000000 )
b(3) = ( 1.000000 -0.100504 0.500000 )
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
atomic species valence mass pseudopotential
H 1.00 1.00080 H ( 1.00)
4 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
number of k points= 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
G cutoff = 253.3030 ( 12581 G-vectors) FFT grid: ( 36, 48, 36)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 1567, 1)
NL pseudopotentials 0.00 Mb ( 1567, 0)
Each V/rho on FFT grid 0.95 Mb ( 62208)
Each G-vector array 0.10 Mb ( 12581)
G-vector shells 0.04 Mb ( 5219)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.05 Mb ( 1567, 4)
Each subspace H/S matrix 0.00 Mb ( 4, 4)
Each <psi_i|beta_j> matrix 0.00 Mb ( 0, 1)
Arrays for rho mixing 7.59 Mb ( 62208, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.001481
starting charge 1.99995, renormalised to 2.00000
negative rho (up, down): 0.148E-02 0.000E+00
Starting wfc are 2 atomic wfcs
total cpu time spent up to now is 0.07 secs
per-process dynamical memory: 8.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 0.405E-03 0.000E+00
total cpu time spent up to now is 0.11 secs
total energy = -2.22075389 Ry
Harris-Foulkes estimate = -2.29006213 Ry
estimated scf accuracy < 0.13175103 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.59E-03, avg # of iterations = 1.0
negative rho (up, down): 0.763E-04 0.000E+00
total cpu time spent up to now is 0.14 secs
total energy = -2.23196691 Ry
Harris-Foulkes estimate = -2.23235731 Ry
estimated scf accuracy < 0.00088975 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.45E-05, avg # of iterations = 2.0
negative rho (up, down): 0.989E-05 0.000E+00
total cpu time spent up to now is 0.17 secs
total energy = -2.23236098 Ry
Harris-Foulkes estimate = -2.23236119 Ry
estimated scf accuracy < 0.00001641 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.20E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.20 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1567 PWs) bands (ev):
-10.2846
! total energy = -2.23236272 Ry
Harris-Foulkes estimate = -2.23236222 Ry
estimated scf accuracy < 0.00000043 Ry
The total energy is the sum of the following terms:
one-electron contribution = -3.19986423 Ry
hartree contribution = 1.69885715 Ry
xc contribution = -1.30943407 Ry
ewald contribution = 0.57807843 Ry
convergence has been achieved in 4 iterations
Writing output data file pwscf.save
init_run : 0.05s CPU 0.05s WALL ( 1 calls)
electrons : 0.12s CPU 0.13s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.03s CPU 0.03s WALL ( 4 calls)
sum_band : 0.02s CPU 0.02s WALL ( 4 calls)
v_of_rho : 0.04s CPU 0.05s WALL ( 5 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 4 calls)
Called by c_bands:
regterg : 0.03s CPU 0.03s WALL ( 4 calls)
Called by *egterg:
h_psi : 0.03s CPU 0.03s WALL ( 11 calls)
g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
Called by h_psi:
General routines
fft : 0.04s CPU 0.04s WALL ( 19 calls)
fftw : 0.03s CPU 0.03s WALL ( 26 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
PWSCF : 0.21s CPU 0.23s WALL
This run was terminated on: 7:38:27 30Aug2010
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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