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Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23:10: 3
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-Vacuum
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 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 36.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.9
negative rho (up, down): 3.711E-04 0.000E+00
total cpu time spent up to now is 1.0 secs
total energy = -22.77508409 Ry
Harris-Foulkes estimate = -22.82955555 Ry
estimated scf accuracy < 0.09638918 Ry
iteration # 2 ecut= 36.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.20E-03, avg # of iterations = 4.8
negative rho (up, down): 4.938E-04 0.000E+00
total cpu time spent up to now is 1.6 secs
total energy = -22.79204501 Ry
Harris-Foulkes estimate = -22.79293334 Ry
estimated scf accuracy < 0.00238202 Ry
iteration # 3 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: 1 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: 2 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: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 2.98E-05, avg # of iterations = 19.7
negative rho (up, down): 5.960E-04 0.000E+00
total cpu time spent up to now is 3.3 secs
total energy = -22.79556238 Ry
Harris-Foulkes estimate = -22.79585222 Ry
estimated scf accuracy < 0.00052022 Ry
iteration # 4 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: 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: 3 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
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 6.50E-06, avg # of iterations = 19.2
negative rho (up, down): 6.176E-04 0.000E+00
total cpu time spent up to now is 4.7 secs
total energy = -22.79566596 Ry
Harris-Foulkes estimate = -22.79581647 Ry
estimated scf accuracy < 0.00025623 Ry
iteration # 5 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: 1 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: 1 eigenvalues not converged
ethr = 3.20E-06, avg # of iterations = 14.6
negative rho (up, down): 6.253E-04 0.000E+00
total cpu time spent up to now is 5.6 secs
total energy = -22.79568209 Ry
Harris-Foulkes estimate = -22.79569321 Ry
estimated scf accuracy < 0.00001850 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: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 2.31E-07, avg # of iterations = 9.4
negative rho (up, down): 6.294E-04 0.000E+00
total cpu time spent up to now is 6.4 secs
total energy = -22.79569641 Ry
Harris-Foulkes estimate = -22.79569649 Ry
estimated scf accuracy < 0.00000089 Ry
iteration # 7 ecut= 36.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 1.11E-08, avg # of iterations = 5.8
negative rho (up, down): 6.305E-04 0.000E+00
total cpu time spent up to now is 7.0 secs
total energy = -22.79569676 Ry
Harris-Foulkes estimate = -22.79569699 Ry
estimated scf accuracy < 0.00000077 Ry
iteration # 8 ecut= 36.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.66E-09, avg # of iterations = 1.5
negative rho (up, down): 6.327E-04 0.000E+00
total cpu time spent up to now is 7.5 secs
total energy = -22.79569649 Ry
Harris-Foulkes estimate = -22.79569678 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 9 ecut= 36.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.96E-09, avg # of iterations = 2.6
negative rho (up, down): 6.328E-04 0.000E+00
total cpu time spent up to now is 7.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev):
-22.8032 -11.4104 -8.1499 -8.1499 -1.1649 -0.2871 -0.1047 1.8791
k = 0.0000 0.0962 0.0000 ( 2397 PWs) bands (ev):
-22.6598 -11.2452 -8.7478 -8.4207 -0.9713 -0.0925 0.0924 1.8750
k = 0.0000 0.1925 0.0000 ( 2378 PWs) bands (ev):
-22.2313 -10.7550 -10.2278 -9.0625 -0.3914 0.4887 0.6838 1.5929
k = 0.0000 0.2887 0.0000 ( 2364 PWs) bands (ev):
-21.5241 -12.0939 -9.9579 -9.7841 0.5714 0.8001 1.1468 1.4796
k = 0.0000 0.3849 0.0000 ( 2390 PWs) bands (ev):
-20.5531 -14.0305 -10.3910 -8.9011 -0.9995 0.7377 1.9187 2.8128
k = 0.0000 0.4811 0.0000 ( 2410 PWs) bands (ev):
-19.3644 -15.8430 -10.7843 -7.7299 -2.6964 0.4680 3.6266 4.5094
k = 0.0000-0.5774 0.0000 ( 2404 PWs) bands (ev):
-18.4194 -17.0024 -10.9196 -7.0502 -3.5636 0.3743 5.5976 5.7118
k = 0.0833 0.1443 0.0000 ( 2369 PWs) bands (ev):
-22.3738 -10.9174 -9.6988 -8.9669 -0.5846 0.2957 0.4870 2.1435
k = 0.0833 0.2406 0.0000 ( 2373 PWs) bands (ev):
-21.8059 -11.2377 -10.2727 -9.7891 0.1876 1.0629 1.2753 1.4620
k = 0.0833 0.3368 0.0000 ( 2390 PWs) bands (ev):
-20.9659 -13.0649 -10.5349 -9.3399 -0.2157 1.3365 1.5702 2.2341
k = 0.0833 0.4330 0.0000 ( 2388 PWs) bands (ev):
-19.8786 -14.9128 -11.0727 -8.1961 -1.9617 1.2212 2.8696 3.7424
k = 0.0833 0.5292 0.0000 ( 2393 PWs) bands (ev):
-18.6618 -16.5359 -11.3515 -7.1293 -3.3656 1.0368 4.7370 5.5262
k = 0.1667 0.2887 0.0000 ( 2393 PWs) bands (ev):
-21.1047 -12.4741 -10.9067 -9.4887 0.1098 1.1494 2.0233 2.2615
k = 0.1667 0.3849 0.0000 ( 2386 PWs) bands (ev):
-20.1442 -13.9937 -11.8136 -8.4460 -1.4379 2.4835 2.9983 3.3318
k = 0.1667 0.4811 0.0000 ( 2383 PWs) bands (ev):
-18.9715 -15.6192 -12.3316 -7.2709 -2.9653 2.7207 4.1759 4.8643
k = 0.1667 0.5774 0.0000 ( 2390 PWs) bands (ev):
-18.0330 -16.7272 -12.4988 -6.5501 -3.8131 2.6250 5.9755 6.1949
k = 0.2500 0.4330 0.0000 ( 2385 PWs) bands (ev):
-19.0880 -14.9937 -13.0099 -7.3351 -2.7594 3.9763 4.6084 4.7058
k = 0.2500 0.5292 0.0000 ( 2393 PWs) bands (ev):
-17.9046 -16.1865 -13.6244 -6.2000 -3.9961 4.6242 5.1954 5.6859
k = 0.3333 0.5774 0.0000 ( 2379 PWs) bands (ev):
-16.8807 -16.8807 -14.2413 -5.0806 -5.0806 4.9807 5.9253 5.9254
the Fermi energy is -5.0803 ev
! total energy = -22.79569659 Ry
Harris-Foulkes estimate = -22.79569659 Ry
estimated scf accuracy < 4.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 40.55537484 Ry
hartree contribution = -19.87774051 Ry
xc contribution = -6.63697542 Ry
ewald contribution = -36.83613420 Ry
smearing contrib. (-TS) = -0.00022131 Ry
convergence has been achieved in 9 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= -99.80
-0.00101760 0.00000000 0.00000000 -149.69 0.00 0.00
0.00000000 -0.00101760 0.00000000 0.00 -149.69 0.00
0.00000000 0.00000000 0.00000000 0.00 0.00 0.00
Writing output data file graphene_bc1.save
init_run : 0.23s CPU 0.25s WALL ( 1 calls)
electrons : 6.45s CPU 7.67s WALL ( 1 calls)
forces : 0.05s CPU 0.08s WALL ( 1 calls)
stress : 0.15s CPU 0.21s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.13s CPU 0.15s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 5.75s CPU 6.79s WALL ( 9 calls)
sum_band : 0.60s CPU 0.75s WALL ( 9 calls)
v_of_rho : 0.03s CPU 0.05s WALL ( 10 calls)
newd : 0.05s CPU 0.06s WALL ( 10 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.10s WALL ( 399 calls)
cegterg : 5.67s CPU 6.68s WALL ( 171 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.01s WALL ( 171 calls)
addusdens : 0.05s CPU 0.06s WALL ( 9 calls)
Called by *egterg:
h_psi : 4.58s CPU 5.65s WALL ( 1796 calls)
s_psi : 0.11s CPU 0.09s WALL ( 1796 calls)
g_psi : 0.02s CPU 0.02s WALL ( 1606 calls)
cdiaghg : 0.30s CPU 0.32s WALL ( 1777 calls)
Called by h_psi:
h_psi:pot : 4.56s CPU 5.62s WALL ( 1796 calls)
h_psi:calbec : 0.14s CPU 0.14s WALL ( 1796 calls)
vloc_psi : 4.30s CPU 5.35s WALL ( 1796 calls)
add_vuspsi : 0.12s CPU 0.12s WALL ( 1796 calls)
General routines
calbec : 0.18s CPU 0.19s WALL ( 2062 calls)
fft : 0.04s CPU 0.05s WALL ( 65 calls)
fftw : 4.48s CPU 5.47s WALL ( 13678 calls)
davcio : 0.00s CPU 0.00s WALL ( 19 calls)
Parallel routines
fft_scatter : 1.31s CPU 1.34s WALL ( 13743 calls)
PWSCF : 6.93s CPU 8.29s WALL
This run was terminated on: 23:10:11 21Aug2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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