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Program PWSCF v.6.3 starts on 26Jul2018 at 12:41:52
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
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
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 30 30 10 216 216 45
Max 31 31 11 218 218 46
Sum 121 121 43 869 869 181
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
convergence threshold = 1.0E-06
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)= 7.500000 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 Al read from file:
/home/degironc/QE/gitlab/fork/q-e/pseudo/Al.pz-vbc.UPF
MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 60 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/alat
k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0078125
k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0234375
k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0234375
k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0234375
k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0234375
k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0234375
k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0234375
k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0234375
k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0234375
k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0468750
k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0468750
k( 12) = ( 0.0625000 0.1875000 0.5625000), wk = 0.0468750
k( 13) = ( 0.0625000 0.1875000 0.6875000), wk = 0.0468750
k( 14) = ( 0.0625000 0.1875000 0.8125000), wk = 0.0468750
k( 15) = ( 0.0625000 0.1875000 0.9375000), wk = 0.0468750
k( 16) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0234375
k( 17) = ( 0.0625000 0.3125000 0.4375000), wk = 0.0468750
k( 18) = ( 0.0625000 0.3125000 0.5625000), wk = 0.0468750
k( 19) = ( 0.0625000 0.3125000 0.6875000), wk = 0.0468750
k( 20) = ( 0.0625000 0.3125000 0.8125000), wk = 0.0468750
k( 21) = ( 0.0625000 0.3125000 0.9375000), wk = 0.0468750
k( 22) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0234375
k( 23) = ( 0.0625000 0.4375000 0.5625000), wk = 0.0468750
k( 24) = ( 0.0625000 0.4375000 0.6875000), wk = 0.0468750
k( 25) = ( 0.0625000 0.4375000 0.8125000), wk = 0.0468750
k( 26) = ( 0.0625000 0.4375000 0.9375000), wk = 0.0468750
k( 27) = ( 0.0625000 0.5625000 0.5625000), wk = 0.0234375
k( 28) = ( 0.0625000 0.5625000 0.6875000), wk = 0.0468750
k( 29) = ( 0.0625000 0.5625000 0.8125000), wk = 0.0468750
k( 30) = ( 0.0625000 0.6875000 0.6875000), wk = 0.0234375
k( 31) = ( 0.0625000 0.6875000 0.8125000), wk = 0.0468750
k( 32) = ( 0.0625000 0.8125000 0.8125000), wk = 0.0234375
k( 33) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0078125
k( 34) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0234375
k( 35) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0234375
k( 36) = ( 0.1875000 0.1875000 0.5625000), wk = 0.0234375
k( 37) = ( 0.1875000 0.1875000 0.6875000), wk = 0.0234375
k( 38) = ( 0.1875000 0.1875000 0.8125000), wk = 0.0234375
k( 39) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0234375
k( 40) = ( 0.1875000 0.3125000 0.4375000), wk = 0.0468750
k( 41) = ( 0.1875000 0.3125000 0.5625000), wk = 0.0468750
k( 42) = ( 0.1875000 0.3125000 0.6875000), wk = 0.0468750
k( 43) = ( 0.1875000 0.3125000 0.8125000), wk = 0.0468750
k( 44) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0234375
k( 45) = ( 0.1875000 0.4375000 0.5625000), wk = 0.0468750
k( 46) = ( 0.1875000 0.4375000 0.6875000), wk = 0.0468750
k( 47) = ( 0.1875000 0.4375000 0.8125000), wk = 0.0468750
k( 48) = ( 0.1875000 0.5625000 0.5625000), wk = 0.0234375
k( 49) = ( 0.1875000 0.5625000 0.6875000), wk = 0.0468750
k( 50) = ( 0.1875000 0.6875000 0.6875000), wk = 0.0234375
k( 51) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0078125
k( 52) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0234375
k( 53) = ( 0.3125000 0.3125000 0.5625000), wk = 0.0234375
k( 54) = ( 0.3125000 0.3125000 0.6875000), wk = 0.0234375
k( 55) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0234375
k( 56) = ( 0.3125000 0.4375000 0.5625000), wk = 0.0468750
k( 57) = ( 0.3125000 0.4375000 0.6875000), wk = 0.0468750
k( 58) = ( 0.3125000 0.5625000 0.5625000), wk = 0.0234375
k( 59) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0078125
k( 60) = ( 0.4375000 0.4375000 0.5625000), wk = 0.0234375
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.36 MB
Estimated total dynamical RAM > 1.45 MB
Initial potential from superposition of free atoms
starting charge 2.99794, renormalised to 3.00000
Starting wfcs are 4 randomized atomic wfcs + 2 random wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 15.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-02, avg # of iterations = 8.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
PPCG style diagonalization
ethr = 1.95E-04, avg # of iterations = 2.8
total cpu time spent up to now is 0.5 secs
total energy = -4.18725830 Ry
Harris-Foulkes estimate = -4.18806959 Ry
estimated scf accuracy < 0.00586766 Ry
iteration # 2 ecut= 15.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.96E-04, avg # of iterations = 2.4
total cpu time spent up to now is 0.6 secs
total energy = -4.18723304 Ry
Harris-Foulkes estimate = -4.18727083 Ry
estimated scf accuracy < 0.00049876 Ry
iteration # 3 ecut= 15.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.66E-05, avg # of iterations = 4.5
total cpu time spent up to now is 0.7 secs
total energy = -4.18725801 Ry
Harris-Foulkes estimate = -4.18725803 Ry
estimated scf accuracy < 0.00000331 Ry
iteration # 4 ecut= 15.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.10E-07, avg # of iterations = 5.9
total cpu time spent up to now is 1.0 secs
total energy = -4.18725743 Ry
Harris-Foulkes estimate = -4.18725817 Ry
estimated scf accuracy < 0.00000408 Ry
iteration # 5 ecut= 15.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.10E-07, avg # of iterations = 4.0
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0625 0.0625 0.0625 ( 113 PWs) bands (ev):
-3.0797 19.3076 20.7687 20.7687 23.1341 23.1341
k = 0.0625 0.0625 0.1875 ( 111 PWs) bands (ev):
-2.7825 17.6261 19.1894 20.2773 22.4674 24.4737
k = 0.0625 0.0625 0.3125 ( 106 PWs) bands (ev):
-2.1900 16.0987 17.7534 18.9164 21.4298 21.8084
k = 0.0625 0.0625 0.4375 ( 103 PWs) bands (ev):
-1.3091 14.7953 16.5529 17.6162 18.3713 20.6643
k = 0.0625 0.0625 0.5625 ( 103 PWs) bands (ev):
-0.1498 13.7348 15.2346 15.5868 16.6095 19.8033
k = 0.0625 0.0625 0.6875 ( 105 PWs) bands (ev):
1.2794 12.3165 12.9850 14.8647 15.7974 19.0943
k = 0.0625 0.0625 0.8125 ( 105 PWs) bands (ev):
2.9583 9.6949 12.4280 14.3846 15.2587 18.6079
k = 0.0625 0.0625 0.9375 ( 103 PWs) bands (ev):
4.8012 7.3729 12.1590 14.1471 14.9896 18.3589
k = 0.0625 0.1875 0.1875 ( 108 PWs) bands (ev):
-2.4858 15.9032 18.1436 21.3064 23.3524 23.7856
k = 0.0625 0.1875 0.3125 ( 104 PWs) bands (ev):
-1.8949 14.3535 16.7501 20.7072 21.6903 23.3065
k = 0.0625 0.1875 0.4375 ( 103 PWs) bands (ev):
-1.0176 13.0419 15.5184 18.6013 19.5714 22.3329
k = 0.0625 0.1875 0.5625 ( 102 PWs) bands (ev):
0.1391 11.9822 14.4668 15.6004 18.5657 21.5049
k = 0.0625 0.1875 0.6875 ( 102 PWs) bands (ev):
1.5644 11.1708 12.5881 13.8692 17.7886 20.8345
k = 0.0625 0.1875 0.8125 ( 104 PWs) bands (ev):
3.2368 9.9115 10.7197 13.3154 17.2633 20.3729
k = 0.0625 0.1875 0.9375 ( 104 PWs) bands (ev):
5.0688 7.6401 10.4177 13.0521 17.0003 20.1369
k = 0.0625 0.3125 0.3125 ( 104 PWs) bands (ev):
-1.3097 12.7881 15.3549 21.4111 22.4619 23.4833
k = 0.0625 0.3125 0.4375 ( 101 PWs) bands (ev):
-0.4380 11.4707 14.1067 19.0234 21.9960 23.4258
k = 0.0625 0.3125 0.5625 ( 103 PWs) bands (ev):
0.7108 10.4082 13.0604 16.0838 21.1131 23.5045
k = 0.0625 0.3125 0.6875 ( 104 PWs) bands (ev):
2.1277 9.6067 12.1739 13.3553 20.3734 23.0358
k = 0.0625 0.3125 0.8125 ( 103 PWs) bands (ev):
3.7901 9.0573 10.4579 11.9433 19.8656 22.6358
k = 0.0625 0.3125 0.9375 ( 104 PWs) bands (ev):
5.6030 8.1191 8.8991 11.6130 19.6079 22.4241
k = 0.0625 0.4375 0.4375 ( 98 PWs) bands (ev):
0.4260 10.1492 12.8402 19.0290 21.0994 24.0188
k = 0.0625 0.4375 0.5625 ( 101 PWs) bands (ev):
1.5649 9.0862 11.7854 16.7675 21.3158 23.8776
k = 0.0625 0.4375 0.6875 ( 104 PWs) bands (ev):
2.9673 8.2851 10.9631 14.0396 22.3899 23.2849
k = 0.0625 0.4375 0.8125 ( 105 PWs) bands (ev):
4.6119 7.7495 10.3044 11.5748 22.6878 23.8328
k = 0.0625 0.4375 0.9375 ( 105 PWs) bands (ev):
6.3931 7.4661 8.9448 10.4212 22.4677 24.6836
k = 0.0625 0.5625 0.5625 ( 103 PWs) bands (ev):
2.6904 8.0227 10.7233 17.0676 19.0231 26.0923
k = 0.0625 0.5625 0.6875 ( 103 PWs) bands (ev):
4.0755 7.2235 9.9082 14.9934 19.5279 26.1777
k = 0.0625 0.5625 0.8125 ( 105 PWs) bands (ev):
5.6860 6.6998 9.3430 12.5062 20.9135 25.7071
k = 0.0625 0.6875 0.6875 ( 101 PWs) bands (ev):
5.4263 6.4366 9.0996 15.6027 17.3703 26.6302
k = 0.0625 0.6875 0.8125 ( 104 PWs) bands (ev):
5.8608 7.0399 8.5733 13.7268 18.1487 24.3659
k = 0.0625 0.8125 0.8125 ( 102 PWs) bands (ev):
5.3365 7.8454 8.7945 14.6310 16.1492 22.0439
k = 0.1875 0.1875 0.1875 ( 107 PWs) bands (ev):
-2.1898 14.2080 19.7035 19.7035 23.0946 24.4169
k = 0.1875 0.1875 0.3125 ( 103 PWs) bands (ev):
-1.6019 12.6564 18.2575 19.7001 21.8871 24.1379
k = 0.1875 0.1875 0.4375 ( 105 PWs) bands (ev):
-0.7292 11.3381 17.0422 18.5896 18.9497 24.1623
k = 0.1875 0.1875 0.5625 ( 104 PWs) bands (ev):
0.4238 10.2733 15.7515 16.0746 17.7757 23.3713
k = 0.1875 0.1875 0.6875 ( 105 PWs) bands (ev):
1.8457 9.4654 12.9091 15.3511 16.9735 22.7219
k = 0.1875 0.1875 0.8125 ( 104 PWs) bands (ev):
3.5136 8.8966 10.3144 14.8699 16.4261 22.2723
k = 0.1875 0.3125 0.3125 ( 102 PWs) bands (ev):
-1.0180 11.0932 17.3994 20.7075 21.7720 23.2785
k = 0.1875 0.3125 0.4375 ( 103 PWs) bands (ev):
-0.1503 9.7669 16.2020 19.2545 20.4580 23.5595
k = 0.1875 0.3125 0.5625 ( 106 PWs) bands (ev):
0.9944 8.6946 15.1665 16.3382 19.6303 24.4258
k = 0.1875 0.3125 0.6875 ( 103 PWs) bands (ev):
2.4087 7.8868 13.3831 14.5391 18.9094 24.8576
k = 0.1875 0.3125 0.8125 ( 104 PWs) bands (ev):
4.0640 7.3417 10.8137 13.9894 18.4051 24.5588
k = 0.1875 0.4375 0.4375 ( 101 PWs) bands (ev):
0.7109 8.4338 14.9986 19.2759 21.2448 22.2836
k = 0.1875 0.4375 0.5625 ( 103 PWs) bands (ev):
1.8461 7.3552 13.9713 17.0145 21.4663 22.2909
k = 0.1875 0.4375 0.6875 ( 101 PWs) bands (ev):
3.2462 6.5442 13.1255 14.3435 21.5717 22.7623
k = 0.1875 0.4375 0.8125 ( 103 PWs) bands (ev):
4.8733 6.0143 11.5323 12.8296 21.1473 24.1573
k = 0.1875 0.5625 0.5625 ( 103 PWs) bands (ev):
2.9685 6.2744 12.9436 17.3102 19.2582 24.3074
k = 0.1875 0.5625 0.6875 ( 103 PWs) bands (ev):
4.3403 5.4705 12.1437 15.2504 19.7671 24.5023
k = 0.1875 0.6875 0.6875 ( 101 PWs) bands (ev):
4.6029 5.7552 11.3582 15.8453 17.6337 26.7367
k = 0.3125 0.3125 0.3125 ( 98 PWs) bands (ev):
-0.4378 9.5218 19.2621 19.2621 22.2492 22.2492
k = 0.3125 0.3125 0.4375 ( 103 PWs) bands (ev):
0.4238 8.1833 18.0354 19.5087 19.7048 22.9994
k = 0.3125 0.3125 0.5625 ( 104 PWs) bands (ev):
1.5635 7.1008 16.7600 17.0583 18.8537 24.0153
k = 0.3125 0.3125 0.6875 ( 105 PWs) bands (ev):
2.9665 6.2852 13.9562 16.3266 18.1470 25.2903
k = 0.3125 0.4375 0.4375 ( 103 PWs) bands (ev):
1.2792 6.8358 17.4110 19.7706 20.7820 21.3528
k = 0.3125 0.4375 0.5625 ( 103 PWs) bands (ev):
2.4089 5.7460 16.4380 17.5062 20.7542 21.8472
k = 0.3125 0.4375 0.6875 ( 103 PWs) bands (ev):
3.7928 4.9322 14.6890 15.7815 20.2150 23.0301
k = 0.3125 0.5625 0.5625 ( 105 PWs) bands (ev):
3.5179 4.6557 15.4926 17.7991 19.6745 22.7873
k = 0.4375 0.4375 0.4375 ( 105 PWs) bands (ev):
2.1279 5.4737 19.5275 19.5275 20.5238 20.5238
k = 0.4375 0.4375 0.5625 ( 106 PWs) bands (ev):
3.2422 4.3789 18.1679 18.5363 20.0806 21.5258
the Fermi energy is 8.2615 ev
! total energy = -4.18725747 Ry
Harris-Foulkes estimate = -4.18725747 Ry
estimated scf accuracy < 0.00000002 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.93900635 Ry
hartree contribution = 0.00980673 Ry
xc contribution = -1.63461306 Ry
ewald contribution = -5.50183453 Ry
smearing contrib. (-TS) = 0.00037704 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 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= -17.35
-0.00011796 -0.00000000 -0.00000000 -17.35 -0.00 -0.00
-0.00000000 -0.00011796 0.00000000 -0.00 -17.35 0.00
-0.00000000 0.00000000 -0.00011796 -0.00 0.00 -17.35
Writing output data file al.save/
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.89s CPU 1.06s WALL ( 1 calls)
forces : 0.00s CPU 0.00s WALL ( 1 calls)
stress : 0.01s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.84s CPU 0.99s WALL ( 6 calls)
sum_band : 0.04s CPU 0.06s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 900 calls)
ppcg_k : 0.74s CPU 0.88s WALL ( 360 calls)
wfcrot : 0.10s CPU 0.12s WALL ( 300 calls)
Called by sum_band:
Called by ppcg_*:
h_psi : 0.44s CPU 0.52s WALL ( 1930 calls)
cdiaghg : 0.05s CPU 0.04s WALL ( 695 calls)
Called by h_psi:
h_psi:pot : 0.44s CPU 0.52s WALL ( 1930 calls)
h_psi:calbec : 0.03s CPU 0.02s WALL ( 1930 calls)
vloc_psi : 0.39s CPU 0.48s WALL ( 1930 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 1930 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 2230 calls)
fft : 0.00s CPU 0.00s WALL ( 24 calls)
ffts : 0.00s CPU 0.00s WALL ( 6 calls)
fftw : 0.37s CPU 0.45s WALL ( 22818 calls)
Parallel routines
fft_scatt_xy : 0.04s CPU 0.08s WALL ( 22848 calls)
fft_scatt_yz : 0.12s CPU 0.15s WALL ( 22848 calls)
PWSCF : 1.01s CPU 1.21s WALL
This run was terminated on: 12:41:54 26Jul2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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