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Program PWSCF v.5.2.0 (svn rev. 11607) starts on 6Jul2015 at 17:46:50
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 1 processors
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
file C_3.98148.UPF: wavefunction(s) 3d renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 367 367 121 4645 4645 941
bravais-lattice index = 2
lattice parameter (alat) = 6.6425 a.u.
unit-cell volume = 73.2698 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 7.96
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
convergence threshold = 1.0E-10
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)= 6.642450 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:
../pp/C_3.98148.UPF
MD5 check sum: 8b65adcd36341f53911399f4b6efa59f
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 3.98 12.01078 C ( 1.00)
48 Sym. Ops., with inversion, found (24 have fractional translation)
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= 60 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.0625000 0.0625000 0.0625000), wk = 0.0078125
k( 2) = ( -0.1875000 0.1875000 -0.0625000), wk = 0.0234375
k( 3) = ( -0.3125000 0.3125000 -0.1875000), wk = 0.0234375
k( 4) = ( -0.4375000 0.4375000 -0.3125000), wk = 0.0234375
k( 5) = ( 0.4375000 -0.4375000 0.5625000), wk = 0.0234375
k( 6) = ( 0.3125000 -0.3125000 0.4375000), wk = 0.0234375
k( 7) = ( 0.1875000 -0.1875000 0.3125000), wk = 0.0234375
k( 8) = ( 0.0625000 -0.0625000 0.1875000), wk = 0.0234375
k( 9) = ( -0.0625000 0.3125000 0.0625000), wk = 0.0234375
k( 10) = ( -0.1875000 0.4375000 -0.0625000), wk = 0.0468750
k( 11) = ( -0.3125000 0.5625000 -0.1875000), wk = 0.0468750
k( 12) = ( 0.5625000 -0.3125000 0.6875000), wk = 0.0468750
k( 13) = ( 0.4375000 -0.1875000 0.5625000), wk = 0.0468750
k( 14) = ( 0.3125000 -0.0625000 0.4375000), wk = 0.0468750
k( 15) = ( 0.1875000 0.0625000 0.3125000), wk = 0.0468750
k( 16) = ( -0.0625000 0.5625000 0.0625000), wk = 0.0234375
k( 17) = ( -0.1875000 0.6875000 -0.0625000), wk = 0.0468750
k( 18) = ( 0.6875000 -0.1875000 0.8125000), wk = 0.0468750
k( 19) = ( 0.5625000 -0.0625000 0.6875000), wk = 0.0468750
k( 20) = ( 0.4375000 0.0625000 0.5625000), wk = 0.0468750
k( 21) = ( 0.3125000 0.1875000 0.4375000), wk = 0.0468750
k( 22) = ( -0.0625000 0.8125000 0.0625000), wk = 0.0234375
k( 23) = ( 0.8125000 -0.0625000 0.9375000), wk = 0.0468750
k( 24) = ( 0.6875000 0.0625000 0.8125000), wk = 0.0468750
k( 25) = ( 0.5625000 0.1875000 0.6875000), wk = 0.0468750
k( 26) = ( 0.4375000 0.3125000 0.5625000), wk = 0.0468750
k( 27) = ( -0.0625000 -0.9375000 0.0625000), wk = 0.0234375
k( 28) = ( -0.1875000 -0.8125000 -0.0625000), wk = 0.0468750
k( 29) = ( -0.3125000 -0.6875000 -0.1875000), wk = 0.0468750
k( 30) = ( -0.0625000 -0.6875000 0.0625000), wk = 0.0234375
k( 31) = ( -0.1875000 -0.5625000 -0.0625000), wk = 0.0468750
k( 32) = ( -0.0625000 -0.4375000 0.0625000), wk = 0.0234375
k( 33) = ( -0.1875000 0.1875000 0.1875000), wk = 0.0078125
k( 34) = ( -0.3125000 0.3125000 0.0625000), wk = 0.0234375
k( 35) = ( -0.4375000 0.4375000 -0.0625000), wk = 0.0234375
k( 36) = ( 0.4375000 -0.4375000 0.8125000), wk = 0.0234375
k( 37) = ( 0.3125000 -0.3125000 0.6875000), wk = 0.0234375
k( 38) = ( 0.1875000 -0.1875000 0.5625000), wk = 0.0234375
k( 39) = ( -0.1875000 0.4375000 0.1875000), wk = 0.0234375
k( 40) = ( -0.3125000 0.5625000 0.0625000), wk = 0.0468750
k( 41) = ( 0.5625000 -0.3125000 0.9375000), wk = 0.0468750
k( 42) = ( 0.4375000 -0.1875000 0.8125000), wk = 0.0468750
k( 43) = ( 0.3125000 -0.0625000 0.6875000), wk = 0.0468750
k( 44) = ( -0.1875000 0.6875000 0.1875000), wk = 0.0234375
k( 45) = ( 0.6875000 -0.1875000 1.0625000), wk = 0.0468750
k( 46) = ( 0.5625000 -0.0625000 0.9375000), wk = 0.0468750
k( 47) = ( 0.4375000 0.0625000 0.8125000), wk = 0.0468750
k( 48) = ( -0.1875000 -1.0625000 0.1875000), wk = 0.0234375
k( 49) = ( -0.3125000 -0.9375000 0.0625000), wk = 0.0468750
k( 50) = ( -0.1875000 -0.8125000 0.1875000), wk = 0.0234375
k( 51) = ( -0.3125000 0.3125000 0.3125000), wk = 0.0078125
k( 52) = ( -0.4375000 0.4375000 0.1875000), wk = 0.0234375
k( 53) = ( 0.4375000 -0.4375000 1.0625000), wk = 0.0234375
k( 54) = ( 0.3125000 -0.3125000 0.9375000), wk = 0.0234375
k( 55) = ( -0.3125000 0.5625000 0.3125000), wk = 0.0234375
k( 56) = ( 0.5625000 -0.3125000 1.1875000), wk = 0.0468750
k( 57) = ( 0.4375000 -0.1875000 1.0625000), wk = 0.0468750
k( 58) = ( -0.3125000 -1.1875000 0.3125000), wk = 0.0234375
k( 59) = ( -0.4375000 0.4375000 0.4375000), wk = 0.0078125
k( 60) = ( 0.4375000 -0.4375000 1.3125000), wk = 0.0234375
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.04 Mb ( 586, 4)
NL pseudopotentials 0.07 Mb ( 586, 8)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.04 Mb ( 4645)
G-vector shells 0.00 Mb ( 92)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.14 Mb ( 586, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 1.69 Mb ( 13824, 8)
Initial potential from superposition of free atoms
starting charge 7.96289, renormalised to 7.96296
Starting wfc are 18 randomized atomic wfcs
total cpu time spent up to now is 1.2 secs
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 1.9 secs
total energy = -22.62636194 Ry
Harris-Foulkes estimate = -22.69684614 Ry
estimated scf accuracy < 0.13574272 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.70E-03, avg # of iterations = 2.0
total cpu time spent up to now is 2.5 secs
total energy = -22.63796829 Ry
Harris-Foulkes estimate = -22.63858855 Ry
estimated scf accuracy < 0.00218088 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.74E-05, avg # of iterations = 2.1
total cpu time spent up to now is 3.1 secs
total energy = -22.63834479 Ry
Harris-Foulkes estimate = -22.63836045 Ry
estimated scf accuracy < 0.00007346 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.23E-07, avg # of iterations = 2.2
total cpu time spent up to now is 3.8 secs
total energy = -22.63836050 Ry
Harris-Foulkes estimate = -22.63836212 Ry
estimated scf accuracy < 0.00000273 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.43E-08, avg # of iterations = 2.4
total cpu time spent up to now is 4.5 secs
total energy = -22.63836149 Ry
Harris-Foulkes estimate = -22.63836152 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.39E-10, avg # of iterations = 2.5
total cpu time spent up to now is 5.3 secs
total energy = -22.63836152 Ry
Harris-Foulkes estimate = -22.63836152 Ry
estimated scf accuracy < 2.6E-10 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.33E-12, avg # of iterations = 3.3
total cpu time spent up to now is 6.1 secs
End of self-consistent calculation
k =-0.0625 0.0625 0.0625 ( 558 PWs) bands (ev):
-7.8950 13.0542 13.5986 13.5986
k =-0.1875 0.1875-0.0625 ( 565 PWs) bands (ev):
-7.2991 10.6736 11.9626 13.2634
k =-0.3125 0.3125-0.1875 ( 576 PWs) bands (ev):
-5.8273 6.4627 10.9234 12.1476
k =-0.4375 0.4375-0.3125 ( 579 PWs) bands (ev):
-3.5567 2.3957 10.4301 11.1842
k = 0.4375-0.4375 0.5625 ( 574 PWs) bands (ev):
-1.9286 0.2985 10.5411 10.6940
k = 0.3125-0.3125 0.4375 ( 583 PWs) bands (ev):
-4.3902 3.6885 10.7880 11.2038
k = 0.1875-0.1875 0.3125 ( 572 PWs) bands (ev):
-6.4126 7.8871 11.4847 12.2660
k = 0.0625-0.0625 0.1875 ( 567 PWs) bands (ev):
-7.5966 11.9185 12.6363 13.2620
k =-0.0625 0.3125 0.0625 ( 569 PWs) bands (ev):
-7.0023 10.5852 11.3600 12.2308
k =-0.1875 0.4375-0.0625 ( 574 PWs) bands (ev):
-5.8258 8.0429 9.5919 11.3489
k =-0.3125 0.5625-0.1875 ( 578 PWs) bands (ev):
-3.8207 4.1104 8.9755 10.1735
k = 0.5625-0.3125 0.6875 ( 574 PWs) bands (ev):
-1.4055 0.8392 8.5915 9.7283
k = 0.4375-0.1875 0.5625 ( 577 PWs) bands (ev):
-3.0005 2.8815 8.2815 10.4342
k = 0.3125-0.0625 0.4375 ( 575 PWs) bands (ev):
-5.2459 6.7626 8.5870 11.6488
k = 0.1875 0.0625 0.3125 ( 569 PWs) bands (ev):
-6.7069 9.3264 10.7885 12.6172
k =-0.0625 0.5625 0.0625 ( 574 PWs) bands (ev):
-4.9516 7.9361 9.0569 9.1727
k =-0.1875 0.6875-0.0625 ( 580 PWs) bands (ev):
-3.2426 5.6775 7.4465 8.3193
k = 0.6875-0.1875 0.8125 ( 575 PWs) bands (ev):
-0.8810 2.6727 5.9522 8.2102
k = 0.5625-0.0625 0.6875 ( 578 PWs) bands (ev):
-0.9352 2.8318 5.0066 9.0265
k = 0.4375 0.0625 0.5625 ( 572 PWs) bands (ev):
-3.2647 4.5413 6.5771 10.3613
k = 0.3125 0.1875 0.4375 ( 578 PWs) bands (ev):
-4.9586 5.1837 9.9699 11.4620
k =-0.0625 0.8125 0.0625 ( 577 PWs) bands (ev):
-1.8409 4.2115 7.2548 7.6575
k = 0.8125-0.0625 0.9375 ( 580 PWs) bands (ev):
0.2684 2.2355 6.0659 7.1827
k = 0.6875 0.0625 0.8125 ( 575 PWs) bands (ev):
0.6259 2.2203 4.4112 7.9100
k = 0.5625 0.1875 0.6875 ( 571 PWs) bands (ev):
-0.8984 1.3715 6.8569 9.2516
k = 0.4375 0.3125 0.5625 ( 579 PWs) bands (ev):
-2.5029 1.3847 9.7441 10.5453
k =-0.0625-0.9375 0.0625 ( 582 PWs) bands (ev):
0.0471 2.0929 6.9299 7.3700
k =-0.1875-0.8125-0.0625 ( 579 PWs) bands (ev):
-1.5830 4.1385 6.5148 7.5201
k =-0.3125-0.6875-0.1875 ( 574 PWs) bands (ev):
-2.4407 3.2732 7.7091 8.8981
k =-0.0625-0.6875 0.0625 ( 574 PWs) bands (ev):
-3.5186 6.2533 7.9508 8.2252
k =-0.1875-0.5625-0.0625 ( 574 PWs) bands (ev):
-4.6656 6.8655 8.4969 9.7577
k =-0.0625-0.4375 0.0625 ( 574 PWs) bands (ev):
-6.1176 9.2667 10.1219 10.7700
k =-0.1875 0.1875 0.1875 ( 567 PWs) bands (ev):
-7.0026 9.2908 12.5401 12.5401
k =-0.3125 0.3125 0.0625 ( 570 PWs) bands (ev):
-6.1192 8.0015 9.7112 12.5068
k =-0.4375 0.4375-0.0625 ( 575 PWs) bands (ev):
-4.3867 5.5696 7.5291 11.3513
k = 0.4375-0.4375 0.8125 ( 574 PWs) bands (ev):
-1.9683 1.9074 7.5448 10.1529
k = 0.3125-0.3125 0.6875 ( 574 PWs) bands (ev):
-1.9562 1.8701 8.2946 9.4491
k = 0.1875-0.1875 0.5625 ( 577 PWs) bands (ev):
-4.3817 5.4944 9.4305 9.5578
k =-0.1875 0.4375 0.1875 ( 578 PWs) bands (ev):
-5.5353 6.6027 10.3975 11.1806
k =-0.3125 0.5625 0.0625 ( 575 PWs) bands (ev):
-4.0990 5.6738 7.5665 10.2077
k = 0.5625-0.3125 0.9375 ( 571 PWs) bands (ev):
-1.9115 3.7127 5.8011 8.8405
k = 0.4375-0.1875 0.8125 ( 570 PWs) bands (ev):
-0.3786 1.8240 6.1694 8.0126
k = 0.3125-0.0625 0.6875 ( 572 PWs) bands (ev):
-2.6993 4.7285 6.6779 8.5324
k =-0.1875 0.6875 0.1875 ( 576 PWs) bands (ev):
-2.9709 4.5568 7.6840 8.6606
k = 0.6875-0.1875 1.0625 ( 574 PWs) bands (ev):
-1.0843 3.7660 5.8330 7.1767
k = 0.5625-0.0625 0.9375 ( 576 PWs) bands (ev):
1.0790 2.4331 4.7558 6.0460
k = 0.4375 0.0625 0.8125 ( 571 PWs) bands (ev):
-0.3962 3.0644 5.2101 7.1841
k =-0.1875-1.0625 0.1875 ( 575 PWs) bands (ev):
0.4439 2.2773 4.9618 7.8587
k =-0.3125-0.9375 0.0625 ( 579 PWs) bands (ev):
0.6668 2.4157 5.2031 6.5908
k =-0.1875-0.8125 0.1875 ( 576 PWs) bands (ev):
-1.3368 3.6324 5.9372 8.1293
k =-0.3125 0.3125 0.3125 ( 574 PWs) bands (ev):
-5.2476 4.9860 11.5270 11.5270
k =-0.4375 0.4375 0.1875 ( 576 PWs) bands (ev):
-4.1064 3.9203 9.1447 11.3033
k = 0.4375-0.4375 1.0625 ( 574 PWs) bands (ev):
-2.1895 3.5704 5.6906 10.0166
k = 0.3125-0.3125 0.9375 ( 573 PWs) bands (ev):
0.0637 2.2525 4.4575 8.7819
k =-0.3125 0.5625 0.3125 ( 586 PWs) bands (ev):
-3.2757 2.6300 10.0227 10.0629
k = 0.5625-0.3125 1.1875 ( 572 PWs) bands (ev):
-1.6946 2.1304 7.3912 9.1125
k = 0.4375-0.1875 1.0625 ( 573 PWs) bands (ev):
0.3215 2.4101 4.6254 7.5536
k =-0.3125-1.1875 0.3125 ( 574 PWs) bands (ev):
-0.6256 1.5754 6.3304 9.0099
k =-0.4375 0.4375 0.4375 ( 577 PWs) bands (ev):
-2.7757 1.1241 10.9753 10.9753
k = 0.4375-0.4375 1.3125 ( 575 PWs) bands (ev):
-1.6683 0.5753 9.2776 10.3969
the Fermi energy is 13.2796 ev
! total energy = -22.63836152 Ry
Harris-Foulkes estimate = -22.63836152 Ry
estimated scf accuracy < 9.4E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = 8.32947238 Ry
hartree contribution = 1.83501693 Ry
xc contribution = -7.09160254 Ry
ewald contribution = -25.71114825 Ry
smearing contrib. (-TS) = -0.00010003 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (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
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 0.17
0.00000115 -0.00000000 -0.00000000 0.17 -0.00 -0.00
-0.00000000 0.00000115 0.00000000 -0.00 0.17 0.00
-0.00000000 0.00000000 0.00000115 -0.00 0.00 0.17
Writing output data file diam.save
init_run : 0.96s CPU 1.08s WALL ( 1 calls)
electrons : 4.77s CPU 4.85s WALL ( 1 calls)
forces : 0.02s CPU 0.02s WALL ( 1 calls)
stress : 0.11s CPU 0.12s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.90s CPU 1.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 4.05s CPU 4.12s WALL ( 7 calls)
sum_band : 0.70s CPU 0.71s WALL ( 7 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.13s CPU 0.12s WALL ( 1020 calls)
cegterg : 3.93s CPU 4.00s WALL ( 420 calls)
Called by sum_band:
Called by *egterg:
h_psi : 4.48s CPU 4.60s WALL ( 1472 calls)
g_psi : 0.05s CPU 0.04s WALL ( 992 calls)
cdiaghg : 0.08s CPU 0.11s WALL ( 1412 calls)
Called by h_psi:
add_vuspsi : 0.05s CPU 0.04s WALL ( 1472 calls)
General routines
calbec : 0.06s CPU 0.08s WALL ( 1772 calls)
fft : 0.01s CPU 0.04s WALL ( 36 calls)
fftw : 4.69s CPU 4.79s WALL ( 13600 calls)
davcio : 0.00s CPU 0.00s WALL ( 60 calls)
Parallel routines
fft_scatter : 0.16s CPU 0.20s WALL ( 13636 calls)
PWSCF : 6.02s CPU 6.36s WALL
This run was terminated on: 17:46:57 6Jul2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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