mirror of https://gitlab.com/QEF/q-e.git
255 lines
12 KiB
Plaintext
255 lines
12 KiB
Plaintext
|
|
Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15:26: 6
|
|
|
|
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 2 processors
|
|
R & G space division: proc/nbgrp/npool/nimage = 2
|
|
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
|
|
|
|
Atomic positions and unit cell read from directory:
|
|
/home/pietro/espresso-svn/tempdir/ni.save/
|
|
|
|
file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S 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 210 69 27 2799 533 141
|
|
Max 211 70 28 2802 534 142
|
|
Sum 421 139 55 5601 1067 283
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.4800 a.u.
|
|
unit-cell volume = 68.0244 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 10.00
|
|
number of Kohn-Sham states= 8
|
|
kinetic-energy cutoff = 24.0000 Ry
|
|
charge density cutoff = 288.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 6.480000 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 Ni read from file:
|
|
/home/pietro/espresso-svn/pseudo/Ni.pz-nd-rrkjus.UPF
|
|
MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1203 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Ni 10.00 58.69000 Ni( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Ni 0.700
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 72 (tetrahedron method)
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0005787
|
|
k( 2) = ( -0.0833333 0.0833333 -0.0833333), wk = 0.0046296
|
|
k( 3) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0046296
|
|
k( 4) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0046296
|
|
k( 5) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0046296
|
|
k( 6) = ( -0.4166667 0.4166667 -0.4166667), wk = 0.0046296
|
|
k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0023148
|
|
k( 8) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0034722
|
|
k( 9) = ( -0.0833333 0.2500000 -0.0833333), wk = 0.0138889
|
|
k( 10) = ( -0.1666667 0.3333333 -0.1666667), wk = 0.0138889
|
|
k( 11) = ( -0.2500000 0.4166667 -0.2500000), wk = 0.0138889
|
|
k( 12) = ( -0.3333333 0.5000000 -0.3333333), wk = 0.0138889
|
|
k( 13) = ( 0.5833333 -0.4166667 0.5833333), wk = 0.0138889
|
|
k( 14) = ( 0.5000000 -0.3333333 0.5000000), wk = 0.0138889
|
|
k( 15) = ( 0.4166667 -0.2500000 0.4166667), wk = 0.0138889
|
|
k( 16) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0138889
|
|
k( 17) = ( 0.2500000 -0.0833333 0.2500000), wk = 0.0138889
|
|
k( 18) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0069444
|
|
k( 19) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0034722
|
|
k( 20) = ( -0.0833333 0.4166667 -0.0833333), wk = 0.0138889
|
|
k( 21) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0138889
|
|
k( 22) = ( -0.2500000 0.5833333 -0.2500000), wk = 0.0138889
|
|
k( 23) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0138889
|
|
k( 24) = ( 0.5833333 -0.2500000 0.5833333), wk = 0.0138889
|
|
k( 25) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0138889
|
|
k( 26) = ( 0.4166667 -0.0833333 0.4166667), wk = 0.0138889
|
|
k( 27) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0069444
|
|
k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034722
|
|
k( 29) = ( -0.0833333 0.5833333 -0.0833333), wk = 0.0138889
|
|
k( 30) = ( -0.1666667 0.6666667 -0.1666667), wk = 0.0138889
|
|
k( 31) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0138889
|
|
k( 32) = ( 0.6666667 -0.1666667 0.6666667), wk = 0.0138889
|
|
k( 33) = ( 0.5833333 -0.0833333 0.5833333), wk = 0.0138889
|
|
k( 34) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0069444
|
|
k( 35) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0034722
|
|
k( 36) = ( -0.0833333 0.7500000 -0.0833333), wk = 0.0138889
|
|
k( 37) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0138889
|
|
k( 38) = ( 0.7500000 -0.0833333 0.7500000), wk = 0.0138889
|
|
k( 39) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0069444
|
|
k( 40) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0034722
|
|
k( 41) = ( 0.9166667 -0.0833333 0.9166667), wk = 0.0138889
|
|
k( 42) = ( 0.8333333 0.0000000 0.8333333), wk = 0.0069444
|
|
k( 43) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0017361
|
|
k( 44) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0138889
|
|
k( 45) = ( -0.2500000 0.4166667 -0.0833333), wk = 0.0277778
|
|
k( 46) = ( -0.3333333 0.5000000 -0.1666667), wk = 0.0277778
|
|
k( 47) = ( 0.5833333 -0.4166667 0.7500000), wk = 0.0277778
|
|
k( 48) = ( 0.5000000 -0.3333333 0.6666667), wk = 0.0138889
|
|
k( 49) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0138889
|
|
k( 50) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.0277778
|
|
k( 51) = ( 0.6666667 -0.3333333 0.8333333), wk = 0.0277778
|
|
k( 52) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.0277778
|
|
k( 53) = ( 0.5000000 -0.1666667 0.6666667), wk = 0.0277778
|
|
k( 54) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.0277778
|
|
k( 55) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0138889
|
|
k( 56) = ( -0.1666667 0.6666667 -0.0000000), wk = 0.0138889
|
|
k( 57) = ( 0.7500000 -0.2500000 0.9166667), wk = 0.0277778
|
|
k( 58) = ( 0.6666667 -0.1666667 0.8333333), wk = 0.0277778
|
|
k( 59) = ( 0.5833333 -0.0833333 0.7500000), wk = 0.0277778
|
|
k( 60) = ( 0.5000000 0.0000000 0.6666667), wk = 0.0138889
|
|
k( 61) = ( 0.8333333 -0.1666667 1.0000000), wk = 0.0138889
|
|
k( 62) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.0277778
|
|
k( 63) = ( 0.6666667 0.0000000 0.8333333), wk = 0.0138889
|
|
k( 64) = ( -0.1666667 -1.0000000 0.0000000), wk = 0.0069444
|
|
k( 65) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.0138889
|
|
k( 66) = ( 0.5833333 -0.2500000 0.9166667), wk = 0.0277778
|
|
k( 67) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.0138889
|
|
k( 68) = ( 0.6666667 -0.1666667 1.0000000), wk = 0.0138889
|
|
k( 69) = ( 0.5833333 -0.0833333 0.9166667), wk = 0.0277778
|
|
k( 70) = ( 0.5000000 0.0000000 0.8333333), wk = 0.0138889
|
|
k( 71) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0069444
|
|
k( 72) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0034722
|
|
|
|
Dense grid: 5601 G-vectors FFT dimensions: ( 25, 25, 25)
|
|
|
|
Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 1.38MB
|
|
|
|
Estimated total allocated dynamical RAM > 2.75MB
|
|
Generating pointlists ...
|
|
new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
|
|
|
|
Check: negative/imaginary core charge= -0.000015 0.000000
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/ni.save/charge-density.dat
|
|
|
|
Starting wfc are 6 randomized atomic wfcs + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.00E-12, avg # of iterations = 18.3
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 15.3196 ev
|
|
|
|
Writing output data file ni.save
|
|
|
|
init_run : 0.43s CPU 0.43s WALL ( 1 calls)
|
|
electrons : 1.29s CPU 1.37s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.06s CPU 1.14s WALL ( 1 calls)
|
|
v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
newd : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 144 calls)
|
|
cegterg : 0.99s CPU 1.07s WALL ( 185 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.42s CPU 0.49s WALL ( 2967 calls)
|
|
s_psi : 0.03s CPU 0.04s WALL ( 2967 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 2638 calls)
|
|
cdiaghg : 0.34s CPU 0.39s WALL ( 2782 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.42s CPU 0.48s WALL ( 2967 calls)
|
|
h_psi:calbec : 0.04s CPU 0.04s WALL ( 2967 calls)
|
|
vloc_psi : 0.35s CPU 0.39s WALL ( 2967 calls)
|
|
add_vuspsi : 0.02s CPU 0.04s WALL ( 2967 calls)
|
|
|
|
General routines
|
|
calbec : 0.04s CPU 0.04s WALL ( 2967 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
fftw : 0.30s CPU 0.30s WALL ( 28874 calls)
|
|
interpolate : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 144 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.07s CPU 0.08s WALL ( 28885 calls)
|
|
|
|
PWSCF : 2.18s CPU 2.28s WALL
|
|
|
|
|
|
This run was terminated on: 15:26: 8 7Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|