scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/PWCOND/examples/example01/reference/AlwireH.scf.out

318 lines
12 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:16: 2
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
file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Message from routine setup:
no reason to have ecutrho>4*ecutwfc
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1725 1137 305 100451 54695 7637
bravais-lattice index = 6
lattice parameter (alat) = 12.0000 a.u.
unit-cell volume = 3240.0000 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 2
number of electrons = 16.00
number of Kohn-Sham states= 12
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 150.0000 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)= 1.875000
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 1.875000 )
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 0.533333 )
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
PseudoPot. # 2 for H read from file:
/scratch/scitas/nvarini/espresso_trunk_svn/pseudo/H.pz-vbc.UPF
MD5 check sum: 90becb985b714f09656c73597998d266
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
Al 3.00 26.98000 Al( 1.00)
H 1.00 1.00000 H ( 1.00)
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Al tau( 2) = ( 0.0000000 0.0000000 0.3750000 )
3 Al tau( 3) = ( -0.0277987 0.0000000 0.7553751 )
4 H tau( 4) = ( 0.1926901 0.0000000 0.9375000 )
5 Al tau( 5) = ( -0.0277987 0.0000000 1.1196248 )
6 Al tau( 6) = ( 0.0000000 0.0000000 1.5000000 )
number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.1333333), wk = 2.0000000
Dense grid: 100451 G-vectors FFT dimensions: ( 48, 48, 90)
Smooth grid: 54695 G-vectors FFT dimensions: ( 40, 40, 72)
Estimated max dynamical RAM per process > 64.08MB
Initial potential from superposition of free atoms
Check: negative starting charge= -0.005986
starting charge 15.98969, renormalised to 16.00000
negative rho (up, down): 5.990E-03 0.000E+00
Starting wfc are 21 randomized atomic wfcs
total cpu time spent up to now is 0.2 secs
per-process dynamical memory: 90.9 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): 1.545E-04 0.000E+00
total cpu time spent up to now is 0.4 secs
total energy = -21.20290965 Ry
Harris-Foulkes estimate = -21.39413616 Ry
estimated scf accuracy < 0.35297177 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.21E-03, avg # of iterations = 3.0
negative rho (up, down): 4.166E-07 0.000E+00
total cpu time spent up to now is 0.6 secs
total energy = -21.04717747 Ry
Harris-Foulkes estimate = -21.50646410 Ry
estimated scf accuracy < 1.40753631 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.21E-03, avg # of iterations = 3.0
total cpu time spent up to now is 0.7 secs
total energy = -21.24374694 Ry
Harris-Foulkes estimate = -21.37707281 Ry
estimated scf accuracy < 0.60328613 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.21E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -21.30276847 Ry
Harris-Foulkes estimate = -21.30778562 Ry
estimated scf accuracy < 0.02150193 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.34E-04, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -21.30600775 Ry
Harris-Foulkes estimate = -21.30634730 Ry
estimated scf accuracy < 0.00088231 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.51E-06, avg # of iterations = 4.0
total cpu time spent up to now is 1.2 secs
total energy = -21.30627367 Ry
Harris-Foulkes estimate = -21.30639706 Ry
estimated scf accuracy < 0.00054775 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.42E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
total energy = -21.30632699 Ry
Harris-Foulkes estimate = -21.30634019 Ry
estimated scf accuracy < 0.00007224 Ry
iteration # 8 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.52E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -21.30633444 Ry
Harris-Foulkes estimate = -21.30633508 Ry
estimated scf accuracy < 0.00000344 Ry
iteration # 9 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.15E-08, avg # of iterations = 3.0
total cpu time spent up to now is 1.7 secs
total energy = -21.30633531 Ry
Harris-Foulkes estimate = -21.30633584 Ry
estimated scf accuracy < 0.00000147 Ry
iteration # 10 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.22E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.9 secs
total energy = -21.30633544 Ry
Harris-Foulkes estimate = -21.30633549 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 11 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.18E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.1 secs
total energy = -21.30633548 Ry
Harris-Foulkes estimate = -21.30633548 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 12 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.72E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.1333 ( 6846 PWs) bands (ev):
-9.3603 -8.1919 -7.2750 -5.8759 -4.4615 -3.3622 -2.5259 -2.1821
-2.0345 -1.3396 -1.0607 -0.6818
the Fermi energy is -2.0974 ev
! total energy = -21.30633548 Ry
Harris-Foulkes estimate = -21.30633548 Ry
estimated scf accuracy < 3.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -14.23035309 Ry
hartree contribution = 8.88163149 Ry
xc contribution = -7.58890027 Ry
ewald contribution = -8.36571904 Ry
smearing contrib. (-TS) = -0.00299457 Ry
convergence has been achieved in 12 iterations
Writing output data file alh.save
init_run : 0.17s CPU 0.20s WALL ( 1 calls)
electrons : 1.95s CPU 1.99s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
potinit : 0.04s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 1.02s CPU 1.02s WALL ( 12 calls)
sum_band : 0.45s CPU 0.45s WALL ( 12 calls)
v_of_rho : 0.20s CPU 0.21s WALL ( 13 calls)
mix_rho : 0.21s CPU 0.22s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.04s WALL ( 25 calls)
cegterg : 0.97s CPU 0.97s WALL ( 12 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.89s CPU 0.88s WALL ( 43 calls)
g_psi : 0.01s CPU 0.01s WALL ( 30 calls)
cdiaghg : 0.01s CPU 0.01s WALL ( 42 calls)
Called by h_psi:
h_psi:pot : 0.88s CPU 0.88s WALL ( 43 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 43 calls)
vloc_psi : 0.84s CPU 0.83s WALL ( 43 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 43 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 43 calls)
fft : 0.25s CPU 0.26s WALL ( 87 calls)
ffts : 0.03s CPU 0.03s WALL ( 25 calls)
fftw : 0.82s CPU 0.82s WALL ( 916 calls)
interpolate : 0.12s CPU 0.13s WALL ( 25 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 0.21s CPU 0.21s WALL ( 1028 calls)
PWSCF : 2.16s CPU 2.28s WALL
This run was terminated on: 20:16: 4 18Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink