mirror of https://gitlab.com/QEF/q-e.git
371 lines
14 KiB
Plaintext
371 lines
14 KiB
Plaintext
|
|
Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23:10: 0
|
|
|
|
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 & OpenMP), running on 8 processor cores
|
|
Number of MPI processes: 4
|
|
Threads/MPI process: 2
|
|
R & G space division: proc/nbgrp/npool/nimage = 4
|
|
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
|
|
|
|
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 63 63 21 1589 1589 303
|
|
Max 64 64 22 1594 1594 308
|
|
Sum 253 253 85 6363 6363 1221
|
|
|
|
|
|
|
|
bravais-lattice index = 0
|
|
lattice parameter (alat) = 5.0000 a.u.
|
|
unit-cell volume = 216.5060 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 8
|
|
kinetic-energy cutoff = 36.0000 Ry
|
|
charge density cutoff = 144.0000 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)= 4.999998 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) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( -0.500000 0.866025 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 2.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.577351 -0.000000 )
|
|
b(2) = ( 0.000000 1.154701 0.000000 )
|
|
b(3) = ( 0.000000 -0.000000 0.500000 )
|
|
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/Users/otani/ESPRESSO/qe-6.1_stress/pseudo/C.pz-van_ak.UPF
|
|
MD5 check sum: d40b4001ce20bbb1180eafeb54b8064c
|
|
Pseudo is Ultrasoft, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 721 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01070 C ( 1.00)
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
(note: 12 additional sym.ops. were found but ignored
|
|
their fractional translations are incommensurate with FFT grid)
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.0000000 0.5773503 0.0000000 )
|
|
|
|
number of k points= 19 Methfessel-Paxton smearing, width (Ry)= 0.0300
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
|
|
k( 2) = ( 0.0000000 0.0962251 0.0000000), wk = 0.0833333
|
|
k( 3) = ( 0.0000000 0.1924502 0.0000000), wk = 0.0833333
|
|
k( 4) = ( 0.0000000 0.2886753 0.0000000), wk = 0.0833333
|
|
k( 5) = ( 0.0000000 0.3849004 0.0000000), wk = 0.0833333
|
|
k( 6) = ( 0.0000000 0.4811254 0.0000000), wk = 0.0833333
|
|
k( 7) = ( 0.0000000 -0.5773505 0.0000000), wk = 0.0416667
|
|
k( 8) = ( 0.0833333 0.1443376 0.0000000), wk = 0.0833333
|
|
k( 9) = ( 0.0833333 0.2405627 0.0000000), wk = 0.1666667
|
|
k( 10) = ( 0.0833333 0.3367878 0.0000000), wk = 0.1666667
|
|
k( 11) = ( 0.0833333 0.4330129 0.0000000), wk = 0.1666667
|
|
k( 12) = ( 0.0833333 0.5292380 0.0000000), wk = 0.1666667
|
|
k( 13) = ( 0.1666667 0.2886753 0.0000000), wk = 0.0833333
|
|
k( 14) = ( 0.1666667 0.3849004 0.0000000), wk = 0.1666667
|
|
k( 15) = ( 0.1666667 0.4811254 0.0000000), wk = 0.1666667
|
|
k( 16) = ( 0.1666667 0.5773505 0.0000000), wk = 0.0833333
|
|
k( 17) = ( 0.2500000 0.4330129 0.0000000), wk = 0.0833333
|
|
k( 18) = ( 0.2500000 0.5292380 0.0000000), wk = 0.1666667
|
|
k( 19) = ( 0.3333333 0.5773505 0.0000000), wk = 0.0277778
|
|
|
|
Dense grid: 6363 G-vectors FFT dimensions: ( 20, 20, 40)
|
|
|
|
Estimated max dynamical RAM per process > 1.67MB
|
|
|
|
Estimated total allocated dynamical RAM > 6.67MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 7.99993, renormalised to 8.00000
|
|
Starting wfc are 8 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 4.3
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -22.77183960 Ry
|
|
Harris-Foulkes estimate = -22.84175456 Ry
|
|
estimated scf accuracy < 0.11648651 Ry
|
|
|
|
iteration # 2 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.46E-03, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 8.406E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
total energy = -22.78977148 Ry
|
|
Harris-Foulkes estimate = -22.79020529 Ry
|
|
estimated scf accuracy < 0.00207071 Ry
|
|
|
|
iteration # 3 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.59E-05, avg # of iterations = 2.5
|
|
|
|
negative rho (up, down): 6.578E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -22.78997623 Ry
|
|
Harris-Foulkes estimate = -22.78998082 Ry
|
|
estimated scf accuracy < 0.00012163 Ry
|
|
|
|
iteration # 4 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.52E-06, avg # of iterations = 2.9
|
|
|
|
negative rho (up, down): 8.489E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -22.78998315 Ry
|
|
Harris-Foulkes estimate = -22.78998303 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 5 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.92E-09, avg # of iterations = 3.4
|
|
|
|
negative rho (up, down): 8.894E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -22.78998377 Ry
|
|
Harris-Foulkes estimate = -22.78998377 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 6 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.90E-10, avg # of iterations = 1.8
|
|
|
|
negative rho (up, down): 9.044E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -22.78998377 Ry
|
|
Harris-Foulkes estimate = -22.78998378 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 7 ecut= 36.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.28E-10, avg # of iterations = 1.1
|
|
|
|
negative rho (up, down): 9.071E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 799 PWs) bands (ev):
|
|
|
|
-16.0966 -4.6691 -1.4294 -1.4294 4.9439 8.5934 8.5934 9.9676
|
|
|
|
k = 0.0000 0.0962 0.0000 ( 795 PWs) bands (ev):
|
|
|
|
-15.9531 -4.5045 -2.0284 -1.7006 5.1346 8.5887 9.1527 10.3536
|
|
|
|
k = 0.0000 0.1925 0.0000 ( 796 PWs) bands (ev):
|
|
|
|
-15.5242 -4.0158 -3.5103 -2.3434 5.7060 8.3029 9.1343 10.6370
|
|
|
|
k = 0.0000 0.2887 0.0000 ( 784 PWs) bands (ev):
|
|
|
|
-14.8165 -5.3784 -3.2216 -3.0654 6.6555 7.5343 7.8541 12.6789
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 786 PWs) bands (ev):
|
|
|
|
-13.8446 -7.3167 -3.6728 -2.1690 5.7273 7.4420 7.9821 14.9017
|
|
|
|
k = 0.0000 0.4811 0.0000 ( 800 PWs) bands (ev):
|
|
|
|
-12.6548 -9.1311 -4.0664 -1.0044 4.0363 7.1719 9.6624 13.7653
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 804 PWs) bands (ev):
|
|
|
|
-11.7087 -10.2919 -4.2015 -0.3313 3.1752 7.0777 11.5925 11.7327
|
|
|
|
k = 0.0833 0.1443 0.0000 ( 797 PWs) bands (ev):
|
|
|
|
-15.6668 -4.1778 -2.9808 -2.2478 5.5157 8.8560 9.4789 9.4988
|
|
|
|
k = 0.0833 0.2406 0.0000 ( 785 PWs) bands (ev):
|
|
|
|
-15.0984 -4.5211 -3.5352 -3.0710 6.2764 8.1685 8.6952 10.6248
|
|
|
|
k = 0.0833 0.3368 0.0000 ( 788 PWs) bands (ev):
|
|
|
|
-14.2578 -6.3502 -3.8173 -2.6060 6.5049 7.4120 8.2728 12.4322
|
|
|
|
k = 0.0833 0.4330 0.0000 ( 788 PWs) bands (ev):
|
|
|
|
-13.1695 -8.1999 -4.3556 -1.4674 4.7640 7.9257 8.9172 13.9213
|
|
|
|
k = 0.0833 0.5292 0.0000 ( 795 PWs) bands (ev):
|
|
|
|
-11.9515 -9.8247 -4.6346 -0.4082 3.3679 7.7403 10.7554 12.8147
|
|
|
|
k = 0.1667 0.2887 0.0000 ( 791 PWs) bands (ev):
|
|
|
|
-14.3967 -5.7584 -4.1902 -2.7540 6.8218 7.2236 9.9174 10.3127
|
|
|
|
k = 0.1667 0.3849 0.0000 ( 786 PWs) bands (ev):
|
|
|
|
-13.4354 -7.2795 -5.0982 -1.7155 5.2776 8.5385 9.7005 11.9400
|
|
|
|
k = 0.1667 0.4811 0.0000 ( 789 PWs) bands (ev):
|
|
|
|
-12.2616 -8.9067 -5.6165 -0.5465 3.7565 9.4213 10.2023 13.2917
|
|
|
|
k = 0.1667 0.5774 0.0000 ( 796 PWs) bands (ev):
|
|
|
|
-11.3219 -10.0161 -5.7839 0.1687 2.9144 9.3255 11.9993 12.2106
|
|
|
|
k = 0.2500 0.4330 0.0000 ( 785 PWs) bands (ev):
|
|
|
|
-12.3783 -8.2801 -6.2963 -0.6094 3.9560 10.0091 11.3923 11.7497
|
|
|
|
k = 0.2500 0.5292 0.0000 ( 789 PWs) bands (ev):
|
|
|
|
-11.1935 -9.4742 -6.9114 0.5201 2.7222 11.2877 11.7417 12.9372
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 801 PWs) bands (ev):
|
|
|
|
-10.1687 -10.1687 -7.5298 1.6366 1.6367 12.1864 12.3951 12.3953
|
|
|
|
the Fermi energy is 1.6369 ev
|
|
|
|
! total energy = -22.78998377 Ry
|
|
Harris-Foulkes estimate = -22.78998377 Ry
|
|
estimated scf accuracy < 4.6E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -25.28666085 Ry
|
|
hartree contribution = 15.02423603 Ry
|
|
xc contribution = -6.64675838 Ry
|
|
ewald contribution = -5.88057928 Ry
|
|
smearing contrib. (-TS) = -0.00022128 Ry
|
|
|
|
convergence has been achieved in 7 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= -294.32
|
|
-0.00310782 -0.00000000 0.00000000 -457.18 -0.00 0.00
|
|
-0.00000000 -0.00310782 0.00000000 -0.00 -457.18 0.00
|
|
0.00000000 0.00000000 0.00021349 0.00 0.00 31.41
|
|
|
|
|
|
Writing output data file graphene_pbc.save
|
|
|
|
init_run : 0.15s CPU 0.19s WALL ( 1 calls)
|
|
electrons : 1.43s CPU 2.14s WALL ( 1 calls)
|
|
forces : 0.02s CPU 0.04s WALL ( 1 calls)
|
|
stress : 0.07s CPU 0.14s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.10s CPU 0.14s WALL ( 1 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.22s CPU 1.79s WALL ( 7 calls)
|
|
sum_band : 0.19s CPU 0.31s WALL ( 7 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls)
|
|
newd : 0.02s CPU 0.02s WALL ( 8 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.06s WALL ( 323 calls)
|
|
cegterg : 1.19s CPU 1.75s WALL ( 133 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.01s WALL ( 133 calls)
|
|
addusdens : 0.02s CPU 0.03s WALL ( 7 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 1.09s CPU 1.66s WALL ( 499 calls)
|
|
s_psi : 0.02s CPU 0.02s WALL ( 499 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 347 calls)
|
|
cdiaghg : 0.06s CPU 0.07s WALL ( 480 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 1.09s CPU 1.65s WALL ( 499 calls)
|
|
h_psi:calbec : 0.05s CPU 0.05s WALL ( 499 calls)
|
|
vloc_psi : 1.02s CPU 1.57s WALL ( 499 calls)
|
|
add_vuspsi : 0.02s CPU 0.03s WALL ( 499 calls)
|
|
|
|
General routines
|
|
calbec : 0.09s CPU 0.09s WALL ( 727 calls)
|
|
fft : 0.02s CPU 0.02s WALL ( 52 calls)
|
|
fftw : 1.09s CPU 1.65s WALL ( 6872 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 19 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.46s CPU 0.48s WALL ( 6924 calls)
|
|
|
|
PWSCF : 1.73s CPU 2.58s WALL
|
|
|
|
|
|
This run was terminated on: 23:10: 3 21Aug2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|