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Program PWSCF v.6.5 starts on 14Apr2020 at 17:37:33
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 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
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:
/group2/jmlim/program/qe-dev-dvscf/tempdir/diam.save/
file C.UPF: wavefunction(s) 3d renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 91 91 27 1161 1161 181
Max 92 92 28 1162 1162 182
Sum 367 367 109 4645 4645 725
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= 15
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 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:
/group2/jmlim/program/qe-dev-dvscf/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)
No symmetry found
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= 2
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.7300000), wk = 1.0000000
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 0.98 MB
Estimated total dynamical RAM > 3.91 MB
The potential is recalculated from file :
/group2/jmlim/program/qe-dev-dvscf/tempdir/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 = 14.0
total cpu time spent up to now is 0.2 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/diam.save/
init_run : 0.01s CPU 0.01s WALL ( 1 calls)
electrons : 0.07s CPU 0.08s 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 : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.07s CPU 0.08s 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 ( 2 calls)
cegterg : 0.07s CPU 0.07s WALL ( 2 calls)
Called by *egterg:
cdiaghg : 0.02s CPU 0.02s WALL ( 30 calls)
h_psi : 0.04s CPU 0.04s WALL ( 32 calls)
g_psi : 0.00s CPU 0.00s WALL ( 28 calls)
Called by h_psi:
h_psi:calbec : 0.00s CPU 0.00s WALL ( 32 calls)
vloc_psi : 0.04s CPU 0.04s WALL ( 32 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 32 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 32 calls)
fft : 0.00s CPU 0.00s WALL ( 3 calls)
fftw : 0.04s CPU 0.04s WALL ( 644 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
Parallel routines
fft_scatt_xy : 0.00s CPU 0.00s WALL ( 647 calls)
fft_scatt_yz : 0.01s CPU 0.01s WALL ( 647 calls)
PWSCF : 0.19s CPU 0.20s WALL
This run was terminated on: 17:37:33 14Apr2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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