mirror of https://gitlab.com/QEF/q-e.git
305 lines
11 KiB
Plaintext
305 lines
11 KiB
Plaintext
|
|
Program PWSCF v.6.5 starts on 9Apr2020 at 16:52:42
|
|
|
|
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);
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
|
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
|
|
|
|
MPI processes distributed on 1 nodes
|
|
Fft bands division: nmany = 1
|
|
Waiting for input...
|
|
Reading input from standard input
|
|
|
|
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 C.UPF: wavefunction(s) 3d renormalized
|
|
|
|
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 121 121 55 893 893 229
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
convergence threshold = 1.0E-15
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation= SLA PZ NOGX NOGC
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 alat)
|
|
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/alat)
|
|
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 C read from file:
|
|
../../pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found (24 have fractional translation)
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 6
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( -0.1666667 0.1666667 0.1666667), wk = 0.1481481
|
|
k( 2) = ( 0.5000000 -0.5000000 0.8333333), wk = 0.4444444
|
|
k( 3) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.4444444
|
|
k( 4) = ( -0.1666667 -1.1666667 0.1666667), wk = 0.4444444
|
|
k( 5) = ( -0.5000000 -0.8333333 -0.1666667), wk = 0.4444444
|
|
k( 6) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0740741
|
|
|
|
Dense grid: 893 G-vectors FFT dimensions: ( 16, 16, 16)
|
|
|
|
Estimated max dynamical RAM per process > 0.84 MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 7.99993, renormalised to 8.00000
|
|
Starting wfcs are 18 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -22.44505065 Ry
|
|
estimated scf accuracy < 0.09901200 Ry
|
|
|
|
iteration # 2 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.24E-03, avg # of iterations = 1.2
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -22.45095166 Ry
|
|
estimated scf accuracy < 0.00328694 Ry
|
|
|
|
iteration # 3 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.11E-05, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -22.45138333 Ry
|
|
estimated scf accuracy < 0.00009282 Ry
|
|
|
|
iteration # 4 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.16E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -22.45138985 Ry
|
|
estimated scf accuracy < 0.00000319 Ry
|
|
|
|
iteration # 5 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.99E-08, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -22.45139066 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 6 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.78E-10, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -22.45139067 Ry
|
|
estimated scf accuracy < 9.8E-11 Ry
|
|
|
|
iteration # 7 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.22E-12, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -22.45139067 Ry
|
|
estimated scf accuracy < 3.0E-12 Ry
|
|
|
|
iteration # 8 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.2
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -22.45139067 Ry
|
|
estimated scf accuracy < 1.1E-12 Ry
|
|
|
|
iteration # 9 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -22.45139067 Ry
|
|
estimated scf accuracy < 1.1E-14 Ry
|
|
|
|
iteration # 10 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k =-0.1667 0.1667 0.1667 ( 116 PWs) bands (ev):
|
|
|
|
-7.2814 10.5378 13.5786 13.5786
|
|
|
|
k = 0.5000-0.5000 0.8333 ( 108 PWs) bands (ev):
|
|
|
|
-3.1633 3.5404 8.6280 11.8334
|
|
|
|
k = 0.1667-0.1667 0.5000 ( 115 PWs) bands (ev):
|
|
|
|
-5.2078 7.0474 10.6555 11.0996
|
|
|
|
k =-0.1667-1.1667 0.1667 ( 108 PWs) bands (ev):
|
|
|
|
-1.1325 3.9183 6.5804 8.7220
|
|
|
|
k =-0.5000-0.8333-0.1667 ( 112 PWs) bands (ev):
|
|
|
|
-0.1244 2.1740 6.3546 8.2800
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 108 PWs) bands (ev):
|
|
|
|
-1.9534 0.4090 12.1030 12.1030
|
|
|
|
highest occupied level (ev): 13.5786
|
|
|
|
! total energy = -22.45139067 Ry
|
|
estimated scf accuracy < 7.7E-16 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = 8.89634282 Ry
|
|
hartree contribution = 1.71722859 Ry
|
|
xc contribution = -7.10448958 Ry
|
|
ewald contribution = -25.96047251 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -1096.72
|
|
-0.00745534 0.00000000 0.00000000 -1096.72 0.00 0.00
|
|
0.00000000 -0.00745534 -0.00000000 0.00 -1096.72 -0.00
|
|
0.00000000 -0.00000000 -0.00745534 0.00 -0.00 -1096.72
|
|
|
|
|
|
Writing output data file ./diam.save/
|
|
|
|
init_run : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
electrons : 0.13s CPU 0.14s WALL ( 1 calls)
|
|
forces : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
stress : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.10s CPU 0.11s WALL ( 10 calls)
|
|
sum_band : 0.02s CPU 0.02s WALL ( 10 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 11 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 10 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 138 calls)
|
|
cegterg : 0.09s CPU 0.10s WALL ( 60 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:wei : 0.00s CPU 0.00s WALL ( 10 calls)
|
|
sum_band:loo : 0.02s CPU 0.02s WALL ( 10 calls)
|
|
sum_band:buf : 0.00s CPU 0.00s WALL ( 60 calls)
|
|
sum_band:ini : 0.00s CPU 0.00s WALL ( 60 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.01s CPU 0.01s WALL ( 169 calls)
|
|
h_psi : 0.09s CPU 0.10s WALL ( 175 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 109 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.00s CPU 0.00s WALL ( 175 calls)
|
|
vloc_psi : 0.08s CPU 0.09s WALL ( 175 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 175 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.00s WALL ( 205 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 37 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 10 calls)
|
|
fftw : 0.08s CPU 0.09s WALL ( 1668 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 0.21s CPU 0.22s WALL
|
|
|
|
|
|
This run was terminated on: 16:52:42 9Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|