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quantum-espresso/PWCOND/examples/example01/reference/al.scf.out

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Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:15:37
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/quote
Parallel version (MPI), running on 1 processors
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
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
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Found symmetry operation: I + ( -0.5000 -0.5000 0.5000)
This is a supercell, fractional translations are disabled
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 137 137 45 1675 1675 343
bravais-lattice index = 6
lattice parameter (alat) = 5.3000 a.u.
unit-cell volume = 210.5121 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 6.00
number of Kohn-Sham states= 7
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 5.300000 celldm(2)= 0.000000 celldm(3)= 1.414000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.414000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 0.707214 )
PseudoPot. # 1 for Al read from file:
/scratch/scitas/nvarini/espresso_trunk_svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Al tau( 2) = ( 0.5000000 0.5000000 0.7070000 )
number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.0884017), wk = 0.2500000
k( 2) = ( 0.1250000 0.1250000 0.2652051), wk = 0.2500000
k( 3) = ( 0.1250000 0.3750000 0.0884017), wk = 0.5000000
k( 4) = ( 0.1250000 0.3750000 0.2652051), wk = 0.5000000
k( 5) = ( 0.3750000 0.3750000 0.0884017), wk = 0.2500000
k( 6) = ( 0.3750000 0.3750000 0.2652051), wk = 0.2500000
Dense grid: 1675 G-vectors FFT dimensions: ( 15, 15, 20)
Estimated max dynamical RAM per process > 1.27MB
Initial potential from superposition of free atoms
starting charge 5.99589, renormalised to 6.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 41.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.5
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.97E-04, avg # of iterations = 1.8
total cpu time spent up to now is 0.1 secs
total energy = -8.38809574 Ry
Harris-Foulkes estimate = -8.38971330 Ry
estimated scf accuracy < 0.01175665 Ry
iteration # 2 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.96E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -8.38808717 Ry
Harris-Foulkes estimate = -8.38814616 Ry
estimated scf accuracy < 0.00091239 Ry
iteration # 3 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -8.38809416 Ry
Harris-Foulkes estimate = -8.38809396 Ry
estimated scf accuracy < 0.00000069 Ry
iteration # 4 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.16E-08, avg # of iterations = 2.3
total cpu time spent up to now is 0.1 secs
total energy = -8.38809435 Ry
Harris-Foulkes estimate = -8.38809436 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 5 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.82E-10, avg # of iterations = 1.5
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.0884 ( 212 PWs) bands (ev):
-2.4411 4.3725 8.9470 10.1958 11.9332 16.5481 17.5959
k = 0.1250 0.1250 0.2652 ( 203 PWs) bands (ev):
-1.2629 1.0464 11.2585 12.7731 13.3803 14.4067 14.8822
k = 0.1250 0.3750 0.0884 ( 208 PWs) bands (ev):
-0.1040 4.3944 6.5704 10.8409 11.1543 13.3454 15.2691
k = 0.1250 0.3750 0.2652 ( 208 PWs) bands (ev):
1.0432 3.2952 5.5205 7.6930 14.2652 16.2585 16.3295
k = 0.3750 0.3750 0.0884 ( 210 PWs) bands (ev):
2.1738 5.9962 7.3269 8.7901 11.0636 12.3127 13.2977
k = 0.3750 0.3750 0.2652 ( 206 PWs) bands (ev):
3.2925 5.4833 7.0424 8.5964 9.1428 10.6693 12.3630
the Fermi energy is 7.8183 ev
! total energy = -8.38809435 Ry
Harris-Foulkes estimate = -8.38809435 Ry
estimated scf accuracy < 9.4E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 5.87414668 Ry
hartree contribution = 0.01968263 Ry
xc contribution = -3.27125548 Ry
ewald contribution = -11.01107640 Ry
smearing contrib. (-TS) = 0.00040822 Ry
convergence has been achieved in 5 iterations
Writing output data file al.save
init_run : 0.01s CPU 0.02s WALL ( 1 calls)
electrons : 0.09s CPU 0.11s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.07s CPU 0.08s WALL ( 6 calls)
sum_band : 0.01s CPU 0.02s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 78 calls)
cegterg : 0.07s CPU 0.07s WALL ( 36 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.06s CPU 0.06s WALL ( 109 calls)
g_psi : 0.00s CPU 0.00s WALL ( 67 calls)
cdiaghg : 0.00s CPU 0.01s WALL ( 97 calls)
Called by h_psi:
h_psi:pot : 0.06s CPU 0.06s WALL ( 109 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 109 calls)
vloc_psi : 0.06s CPU 0.06s WALL ( 109 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 109 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 109 calls)
fft : 0.00s CPU 0.00s WALL ( 25 calls)
fftw : 0.06s CPU 0.06s WALL ( 1536 calls)
davcio : 0.00s CPU 0.00s WALL ( 6 calls)
Parallel routines
fft_scatter : 0.01s CPU 0.01s WALL ( 1561 calls)
PWSCF : 0.13s CPU 0.20s WALL
This run was terminated on: 20:15:37 18Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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