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Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23:10:25
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 4799 4799 899
Max 64 64 22 4814 4814 912
Sum 253 253 85 19219 19219 3617
bravais-lattice index = 0
lattice parameter (alat) = 5.0000 a.u.
unit-cell volume = 654.6195 (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)
Effective Screening Medium Method
=================================
Boundary Conditions: Vacuum-Slab-Metal
grid points for fit at edges = 4
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 6.047126 )
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 0.165368 )
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: 19219 G-vectors FFT dimensions: ( 20, 20, 120)
Estimated max dynamical RAM per process > 4.97MB
Estimated total allocated dynamical RAM > 19.89MB
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000141
starting charge 7.99993, renormalised to 8.00000
negative rho (up, down): 1.408E-04 0.000E+00
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.5 secs
Self-consistent Calculation
iteration # 1 ecut= 36.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.6
negative rho (up, down): 3.083E-04 0.000E+00
total cpu time spent up to now is 1.3 secs
total energy = -22.76797663 Ry
Harris-Foulkes estimate = -22.81493051 Ry
estimated scf accuracy < 0.08608444 Ry
iteration # 2 ecut= 36.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
ethr = 1.08E-03, avg # of iterations = 5.2
negative rho (up, down): 4.323E-04 0.000E+00
total cpu time spent up to now is 1.9 secs
total energy = -22.78972365 Ry
Harris-Foulkes estimate = -22.79118606 Ry
estimated scf accuracy < 0.00315754 Ry
iteration # 3 ecut= 36.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 3.95E-05, avg # of iterations = 19.3
negative rho (up, down): 5.979E-04 0.000E+00
total cpu time spent up to now is 3.7 secs
total energy = -22.79544633 Ry
Harris-Foulkes estimate = -22.79558284 Ry
estimated scf accuracy < 0.00037736 Ry
iteration # 4 ecut= 36.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 4.72E-06, avg # of iterations = 20.0
negative rho (up, down): 6.140E-04 0.000E+00
total cpu time spent up to now is 5.5 secs
total energy = -22.79565458 Ry
Harris-Foulkes estimate = -22.79577992 Ry
estimated scf accuracy < 0.00020662 Ry
iteration # 5 ecut= 36.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 2.58E-06, avg # of iterations = 19.5
negative rho (up, down): 6.206E-04 0.000E+00
total cpu time spent up to now is 6.8 secs
total energy = -22.79567361 Ry
Harris-Foulkes estimate = -22.79568162 Ry
estimated scf accuracy < 0.00001145 Ry
iteration # 6 ecut= 36.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.43E-07, avg # of iterations = 16.2
negative rho (up, down): 6.251E-04 0.000E+00
total cpu time spent up to now is 8.1 secs
total energy = -22.79569643 Ry
Harris-Foulkes estimate = -22.79569967 Ry
estimated scf accuracy < 0.00000780 Ry
iteration # 7 ecut= 36.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 9.75E-08, avg # of iterations = 11.8
negative rho (up, down): 6.351E-04 0.000E+00
total cpu time spent up to now is 8.9 secs
total energy = -22.79569508 Ry
Harris-Foulkes estimate = -22.79569702 Ry
estimated scf accuracy < 0.00000240 Ry
iteration # 8 ecut= 36.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 3.00E-08, avg # of iterations = 8.5
negative rho (up, down): 6.323E-04 0.000E+00
total cpu time spent up to now is 9.7 secs
total energy = -22.79569634 Ry
Harris-Foulkes estimate = -22.79569710 Ry
estimated scf accuracy < 0.00000162 Ry
iteration # 9 ecut= 36.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 2.03E-08, avg # of iterations = 5.1
negative rho (up, down): 6.326E-04 0.000E+00
total cpu time spent up to now is 10.3 secs
total energy = -22.79569636 Ry
Harris-Foulkes estimate = -22.79569649 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 10 ecut= 36.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 2.04E-09, avg # of iterations = 7.3
negative rho (up, down): 6.323E-04 0.000E+00
total cpu time spent up to now is 11.1 secs
total energy = -22.79569661 Ry
Harris-Foulkes estimate = -22.79569665 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 11 ecut= 36.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.81E-09, avg # of iterations = 3.0
negative rho (up, down): 6.326E-04 0.000E+00
total cpu time spent up to now is 11.6 secs
total energy = -22.79569658 Ry
Harris-Foulkes estimate = -22.79569662 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 12 ecut= 36.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.40E-10, avg # of iterations = 3.1
negative rho (up, down): 6.326E-04 0.000E+00
total cpu time spent up to now is 12.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev):
-22.8026 -11.4099 -8.1492 -8.1492 -1.1648 -0.2873 -0.1049 1.5812
k = 0.0000 0.0962 0.0000 ( 2397 PWs) bands (ev):
-22.6591 -11.2447 -8.7471 -8.4199 -0.9712 -0.0927 0.0926 1.8748
k = 0.0000 0.1925 0.0000 ( 2378 PWs) bands (ev):
-22.2306 -10.7545 -10.2270 -9.0618 -0.3913 0.4886 0.6843 1.5937
k = 0.0000 0.2887 0.0000 ( 2364 PWs) bands (ev):
-21.5235 -12.0931 -9.9574 -9.7834 0.5719 0.8007 1.1476 1.4817
k = 0.0000 0.3849 0.0000 ( 2390 PWs) bands (ev):
-20.5524 -14.0298 -10.3903 -8.9006 -0.9990 0.7384 1.9188 2.8137
k = 0.0000 0.4811 0.0000 ( 2410 PWs) bands (ev):
-19.3637 -15.8423 -10.7836 -7.7294 -2.6956 0.4687 3.6267 4.5125
k = 0.0000-0.5774 0.0000 ( 2404 PWs) bands (ev):
-18.4188 -17.0017 -10.9188 -7.0497 -3.5631 0.3749 5.6016 6.2692
k = 0.0833 0.1443 0.0000 ( 2369 PWs) bands (ev):
-22.3731 -10.9169 -9.6981 -8.9662 -0.5844 0.2954 0.4869 2.1463
k = 0.0833 0.2406 0.0000 ( 2373 PWs) bands (ev):
-21.8052 -11.2370 -10.2722 -9.7884 0.1877 1.0630 1.2789 1.4630
k = 0.0833 0.3368 0.0000 ( 2390 PWs) bands (ev):
-20.9653 -13.0642 -10.5342 -9.3394 -0.2151 1.3367 1.5708 2.2284
k = 0.0833 0.4330 0.0000 ( 2388 PWs) bands (ev):
-19.8779 -14.9122 -11.0720 -8.1955 -1.9611 1.2219 2.8707 3.7411
k = 0.0833 0.5292 0.0000 ( 2393 PWs) bands (ev):
-18.6611 -16.5352 -11.3508 -7.1288 -3.3650 1.0374 4.7372 5.5283
k = 0.1667 0.2887 0.0000 ( 2393 PWs) bands (ev):
-21.1041 -12.4734 -10.9060 -9.4881 0.1104 1.1497 2.0240 2.2605
k = 0.1667 0.3849 0.0000 ( 2386 PWs) bands (ev):
-20.1435 -13.9930 -11.8129 -8.4454 -1.4374 2.4836 2.9989 3.3315
k = 0.1667 0.4811 0.0000 ( 2383 PWs) bands (ev):
-18.9709 -15.6185 -12.3309 -7.2703 -2.9648 2.7213 4.1759 4.8646
k = 0.1667 0.5774 0.0000 ( 2390 PWs) bands (ev):
-18.0323 -16.7265 -12.4981 -6.5496 -3.8126 2.6257 5.7838 5.9763
k = 0.2500 0.4330 0.0000 ( 2385 PWs) bands (ev):
-19.0874 -14.9930 -13.0092 -7.3346 -2.7588 3.9765 4.6103 4.7065
k = 0.2500 0.5292 0.0000 ( 2393 PWs) bands (ev):
-17.9039 -16.1858 -13.6237 -6.1995 -3.9955 4.6249 5.1955 5.6858
k = 0.3333 0.5774 0.0000 ( 2379 PWs) bands (ev):
-16.8801 -16.8800 -14.2406 -5.0801 -5.0801 4.9809 5.9261 5.9267
the Fermi energy is -5.0798 ev
! total energy = -22.79569660 Ry
Harris-Foulkes estimate = -22.79569660 Ry
estimated scf accuracy < 1.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -1082.59684754 Ry
hartree contribution = 541.69841202 Ry
xc contribution = -6.63698227 Ry
ewald contribution = 524.73994249 Ry
smearing contrib. (-TS) = -0.00022132 Ry
convergence has been achieved in 12 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= -99.81
-0.00101771 0.00000000 0.00000000 -149.71 0.00 0.00
0.00000000 -0.00101771 0.00000000 0.00 -149.71 0.00
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
Writing output data file graphene_bc3.save
init_run : 0.28s CPU 0.48s WALL ( 1 calls)
electrons : 9.75s CPU 11.65s WALL ( 1 calls)
forces : 0.05s CPU 0.08s WALL ( 1 calls)
stress : 0.14s CPU 0.21s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.18s CPU 0.35s WALL ( 1 calls)
potinit : 0.03s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 8.82s CPU 10.48s WALL ( 12 calls)
sum_band : 0.80s CPU 1.01s WALL ( 12 calls)
v_of_rho : 0.04s CPU 0.07s WALL ( 13 calls)
newd : 0.07s CPU 0.08s WALL ( 13 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.13s WALL ( 513 calls)
cegterg : 8.70s CPU 10.33s WALL ( 228 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.01s WALL ( 228 calls)
addusdens : 0.07s CPU 0.08s WALL ( 12 calls)
Called by *egterg:
h_psi : 7.02s CPU 8.89s WALL ( 2612 calls)
s_psi : 0.17s CPU 0.14s WALL ( 2612 calls)
g_psi : 0.03s CPU 0.04s WALL ( 2365 calls)
cdiaghg : 0.45s CPU 0.48s WALL ( 2593 calls)
Called by h_psi:
h_psi:pot : 6.99s CPU 8.85s WALL ( 2612 calls)
h_psi:calbec : 0.21s CPU 0.23s WALL ( 2612 calls)
vloc_psi : 6.59s CPU 8.42s WALL ( 2612 calls)
add_vuspsi : 0.18s CPU 0.18s WALL ( 2612 calls)
General routines
calbec : 0.26s CPU 0.27s WALL ( 2935 calls)
fft : 0.05s CPU 0.05s WALL ( 83 calls)
fftw : 6.80s CPU 8.49s WALL ( 20520 calls)
davcio : 0.00s CPU 0.00s WALL ( 19 calls)
Parallel routines
fft_scatter : 2.05s CPU 2.16s WALL ( 20603 calls)
PWSCF : 10.28s CPU 12.51s WALL
This run was terminated on: 23:10:38 21Aug2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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