mirror of https://gitlab.com/QEF/q-e.git
187 lines
7.1 KiB
Plaintext
187 lines
7.1 KiB
Plaintext
|
|
Program PWSCF v.6.5 starts on 9Apr2020 at 16:53:16
|
|
|
|
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
|
|
|
|
Atomic positions and unit cell read from directory:
|
|
./diam.save/
|
|
|
|
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 43 893 893 181
|
|
|
|
|
|
|
|
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= 12
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
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= 5
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.4000000
|
|
k( 2) = ( -0.5000000 0.5000000 0.5000000), wk = 0.4000000
|
|
k( 3) = ( -0.2000000 0.4000000 0.0000000), wk = 0.4000000
|
|
k( 4) = ( 0.8000000 0.6000000 0.2000000), wk = 0.4000000
|
|
k( 5) = ( 0.3000000 -0.1000000 -0.5000000), wk = 0.4000000
|
|
|
|
Dense grid: 893 G-vectors FFT dimensions: ( 16, 16, 16)
|
|
|
|
Estimated max dynamical RAM per process > 0.59 MB
|
|
|
|
The potential is recalculated from file :
|
|
./diam.save/charge-density
|
|
|
|
Starting wfcs are 18 randomized atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-12, avg # of iterations = 18.4
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-8.0860 14.5914 14.5914 14.5914 21.1054 21.1054 21.1054 27.9252
|
|
33.4232 41.1369 41.1369 42.0957
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 108 PWs) bands (ev):
|
|
|
|
-1.9534 0.4090 12.1030 12.1030 23.3597 23.6479 23.6479 31.2485
|
|
37.7492 40.4997 41.8216 41.8216
|
|
|
|
k =-0.2000 0.4000 0.0000 ( 114 PWs) bands (ev):
|
|
|
|
-6.1846 9.4597 10.1143 12.8472 21.1390 24.8888 25.5630 27.3838
|
|
35.0764 36.6902 39.8244 46.2100
|
|
|
|
k = 0.8000 0.6000 0.2000 ( 109 PWs) bands (ev):
|
|
|
|
-0.6652 2.2573 6.9099 9.0459 22.1283 26.2937 28.4784 30.6782
|
|
34.3063 40.9929 42.6057 45.6154
|
|
|
|
k = 0.3000-0.1000-0.5000 ( 109 PWs) bands (ev):
|
|
|
|
-4.7787 6.4466 9.2899 11.9411 22.3934 25.0148 26.8974 27.8120
|
|
36.3178 36.9923 40.9972 45.5423
|
|
|
|
highest occupied, lowest unoccupied level (ev): 14.5914 21.1054
|
|
|
|
Writing output data file ./diam.save/
|
|
|
|
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
electrons : 0.15s CPU 0.15s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s 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 : 0.15s CPU 0.15s WALL ( 1 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
cegterg : 0.13s CPU 0.14s WALL ( 6 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.03s CPU 0.03s WALL ( 97 calls)
|
|
h_psi : 0.11s CPU 0.11s WALL ( 103 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 92 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.00s CPU 0.00s WALL ( 103 calls)
|
|
vloc_psi : 0.10s CPU 0.11s WALL ( 103 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 103 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.00s WALL ( 103 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
fftw : 0.10s CPU 0.10s WALL ( 1610 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 0.28s CPU 0.29s WALL
|
|
|
|
|
|
This run was terminated on: 16:53:16 9Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|