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Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:15:42
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
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 681 681 241 5115 5115 1031
bravais-lattice index = 6
lattice parameter (alat) = 12.0000 a.u.
unit-cell volume = 648.0000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
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)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.375000
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 0.375000 )
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 2.666667 )
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 )
number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1333333
k( 2) = ( 0.0000000 0.0000000 0.1777778), wk = 0.2666667
k( 3) = ( 0.0000000 0.0000000 0.3555556), wk = 0.2666667
k( 4) = ( 0.0000000 0.0000000 0.5333333), wk = 0.2666667
k( 5) = ( 0.0000000 0.0000000 0.7111111), wk = 0.2666667
k( 6) = ( 0.0000000 0.0000000 0.8888889), wk = 0.2666667
k( 7) = ( 0.0000000 0.0000000 1.0666667), wk = 0.2666667
k( 8) = ( 0.0000000 0.0000000 1.2444444), wk = 0.2666667
Dense grid: 5115 G-vectors FFT dimensions: ( 30, 30, 12)
Estimated max dynamical RAM per process > 3.60MB
Initial potential from superposition of free atoms
starting charge 2.99794, renormalised to 3.00000
negative rho (up, down): 1.030E-06 0.000E+00
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 39.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.6
total cpu time spent up to now is 0.1 secs
total energy = -4.01096411 Ry
Harris-Foulkes estimate = -4.03007620 Ry
estimated scf accuracy < 0.04295194 Ry
iteration # 2 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-03, avg # of iterations = 1.1
total cpu time spent up to now is 0.1 secs
total energy = -4.01643591 Ry
Harris-Foulkes estimate = -4.01653617 Ry
estimated scf accuracy < 0.00072613 Ry
iteration # 3 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.42E-05, avg # of iterations = 5.4
total cpu time spent up to now is 0.2 secs
total energy = -4.01653215 Ry
Harris-Foulkes estimate = -4.01652837 Ry
estimated scf accuracy < 0.00004805 Ry
iteration # 4 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.60E-06, avg # of iterations = 2.1
total cpu time spent up to now is 0.2 secs
total energy = -4.01653374 Ry
Harris-Foulkes estimate = -4.01653372 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 5 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.83E-09, avg # of iterations = 2.6
total cpu time spent up to now is 0.2 secs
total energy = -4.01653385 Ry
Harris-Foulkes estimate = -4.01653384 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 6 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.05E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 645 PWs) bands (ev):
-8.4054 -2.2030 -2.2030 0.6408 1.9871 3.8233
k = 0.0000 0.0000 0.1778 ( 625 PWs) bands (ev):
-8.2879 -2.0946 -2.0946 0.7532 2.1046 3.9400
k = 0.0000 0.0000 0.3556 ( 637 PWs) bands (ev):
-7.9429 -1.7716 -1.7716 1.0846 2.4567 4.2898
k = 0.0000 0.0000 0.5333 ( 641 PWs) bands (ev):
-7.3732 -1.2327 -1.2327 1.6151 3.0433 4.8720
k = 0.0000 0.0000 0.7111 ( 642 PWs) bands (ev):
-6.5891 -0.4777 -0.4777 2.2341 3.8638 4.7596
k = 0.0000 0.0000 0.8889 ( 642 PWs) bands (ev):
-5.6086 0.4925 0.4925 2.0531 4.1715 4.9168
k = 0.0000 0.0000 1.0667 ( 654 PWs) bands (ev):
-4.4797 0.6140 1.6756 1.6756 5.1117 6.1979
k = 0.0000 0.0000 1.2444 ( 654 PWs) bands (ev):
-3.3883 -0.7380 3.0462 3.0462 4.7967 4.7967
the Fermi energy is -1.7808 ev
! total energy = -4.01653385 Ry
Harris-Foulkes estimate = -4.01653385 Ry
estimated scf accuracy < 3.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -2.40752097 Ry
hartree contribution = 1.56343649 Ry
xc contribution = -1.38927660 Ry
ewald contribution = -1.78254032 Ry
smearing contrib. (-TS) = -0.00063245 Ry
convergence has been achieved in 6 iterations
Writing output data file alw.save
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
electrons : 0.24s CPU 0.25s 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 : 0.19s CPU 0.20s WALL ( 6 calls)
sum_band : 0.04s CPU 0.04s WALL ( 6 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 104 calls)
cegterg : 0.18s CPU 0.19s WALL ( 48 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.15s CPU 0.16s WALL ( 199 calls)
g_psi : 0.00s CPU 0.00s WALL ( 143 calls)
cdiaghg : 0.02s CPU 0.02s WALL ( 191 calls)
Called by h_psi:
h_psi:pot : 0.15s CPU 0.15s WALL ( 199 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 199 calls)
vloc_psi : 0.15s CPU 0.15s WALL ( 199 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 199 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 199 calls)
fft : 0.00s CPU 0.00s WALL ( 27 calls)
fftw : 0.15s CPU 0.15s WALL ( 1926 calls)
davcio : 0.00s CPU 0.00s WALL ( 8 calls)
Parallel routines
fft_scatter : 0.02s CPU 0.02s WALL ( 1953 calls)
PWSCF : 0.29s CPU 0.32s WALL
This run was terminated on: 20:15:43 18Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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