Program PWSCF v.5.1.1 starts on 26Oct2016 at 11:48:14 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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: scalapack distributed-memory algorithm (size of sub-group: 5* 5 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 43 11 2477 2427 339 Max 44 44 12 2484 2451 348 Sum 2803 2773 745 158803 156133 22015 bravais-lattice index = 14 lattice parameter (alat) = 11.2085 a.u. unit-cell volume = 1614.5293 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.208532 celldm(2)= 1.000000 celldm(3)= 1.323942 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 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 1.323942 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.755320 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 1.00) Cs 9.00 132.90550 Cs( 1.00) 6 Sym. Ops. (no inversion) found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4413142 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4413142 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4413142 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4413142 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 -E -1 -2C3 -3 -4 Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2517733), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2517733), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2517733), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2517733), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2517733), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2517733), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2517733), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 158803 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 156133 G-vectors FFT dimensions: ( 64, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 632, 94) NL pseudopotentials 1.50 Mb ( 316, 312) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2484) G-vector shells 0.01 Mb ( 1264) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.63 Mb ( 632, 376) Each subspace H/S matrix 0.09 Mb ( 75, 75) Each matrix 0.90 Mb ( 312, 2, 94) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 77.88541, renormalised to 78.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 85.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 total cpu time spent up to now is 20.9 secs total energy = -373.30553019 Ry Harris-Foulkes estimate = -374.48565272 Ry estimated scf accuracy < 1.63489937 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 4.2 total cpu time spent up to now is 33.8 secs total energy = -373.50048723 Ry Harris-Foulkes estimate = -374.48899011 Ry estimated scf accuracy < 2.08427301 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 4.0 total cpu time spent up to now is 42.9 secs total energy = -373.80753450 Ry Harris-Foulkes estimate = -373.83337679 Ry estimated scf accuracy < 0.06333664 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-05, avg # of iterations = 4.9 total cpu time spent up to now is 59.6 secs total energy = -373.97814310 Ry Harris-Foulkes estimate = -374.02687751 Ry estimated scf accuracy < 0.14588425 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-05, avg # of iterations = 3.5 total cpu time spent up to now is 68.5 secs total energy = -373.97030983 Ry Harris-Foulkes estimate = -373.98618756 Ry estimated scf accuracy < 0.03380036 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-05, avg # of iterations = 4.5 total cpu time spent up to now is 82.6 secs total energy = -373.98817310 Ry Harris-Foulkes estimate = -373.99108129 Ry estimated scf accuracy < 0.00999716 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 2.8 total cpu time spent up to now is 91.0 secs total energy = -373.98753341 Ry Harris-Foulkes estimate = -373.98856655 Ry estimated scf accuracy < 0.00327989 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-06, avg # of iterations = 4.0 total cpu time spent up to now is 102.6 secs total energy = -373.98864179 Ry Harris-Foulkes estimate = -373.98864504 Ry estimated scf accuracy < 0.00001645 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-08, avg # of iterations = 5.6 total cpu time spent up to now is 118.2 secs total energy = -373.98865975 Ry Harris-Foulkes estimate = -373.98866095 Ry estimated scf accuracy < 0.00000768 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-09, avg # of iterations = 1.0 total cpu time spent up to now is 125.9 secs total energy = -373.98865873 Ry Harris-Foulkes estimate = -373.98865992 Ry estimated scf accuracy < 0.00000408 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-09, avg # of iterations = 3.0 total cpu time spent up to now is 135.4 secs total energy = -373.98865929 Ry Harris-Foulkes estimate = -373.98865942 Ry estimated scf accuracy < 0.00000038 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-10, avg # of iterations = 3.5 total cpu time spent up to now is 146.5 secs total energy = -373.98865938 Ry Harris-Foulkes estimate = -373.98865940 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-11, avg # of iterations = 3.6 total cpu time spent up to now is 156.0 secs total energy = -373.98865938 Ry Harris-Foulkes estimate = -373.98865938 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 3.9 total cpu time spent up to now is 168.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19579 PWs) bands (ev): -20.9560 -20.9560 -20.9139 -20.9139 -20.9139 -20.9139 -15.5169 -15.5169 -15.5169 -15.5169 -15.4713 -15.4713 -14.9063 -14.9063 -14.7621 -14.7621 -14.7621 -14.7621 -5.7271 -5.7271 -5.7266 -5.7266 -5.7064 -5.7064 -3.8648 -3.8648 -3.8463 -3.8463 -3.5938 -3.5938 -3.1852 -3.1852 -3.0992 -3.0992 -2.7861 -2.7861 -2.6789 -2.6789 -2.6553 -2.6553 -2.5331 -2.5331 -2.3997 -2.3997 -2.2879 -2.2879 -2.2842 -2.2842 -2.1637 -2.1637 -1.9965 -1.9965 -1.9841 -1.9841 -1.8854 -1.8854 -1.4696 -1.4696 -1.4175 -1.4175 2.0753 2.0753 2.1058 2.1058 2.3078 2.3078 3.3607 3.3607 3.5794 3.5794 3.5827 3.5827 3.6865 3.6865 3.6997 3.6997 3.7292 3.7292 6.9040 6.9040 7.1185 7.1185 7.1265 7.1265 9.2541 9.2541 9.2597 9.2597 9.7377 9.7377 10.1988 10.1988 10.2075 10.2075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2518 ( 19446 PWs) bands (ev): -20.9488 -20.9488 -20.9318 -20.9317 -20.9029 -20.9029 -15.5296 -15.5296 -15.5046 -15.5046 -15.5029 -15.5029 -14.8574 -14.8574 -14.7919 -14.7919 -14.7429 -14.7429 -5.7669 -5.7650 -5.7288 -5.7235 -5.7201 -5.7193 -3.9478 -3.9004 -3.7816 -3.6762 -3.6651 -3.6447 -3.1410 -3.1387 -3.0494 -3.0029 -2.9907 -2.8492 -2.8010 -2.7840 -2.7473 -2.6183 -2.5552 -2.4742 -2.4099 -2.4059 -2.3932 -2.3468 -2.3122 -2.2829 -2.2340 -2.0796 -2.0741 -2.0652 -1.7733 -1.6838 -1.6673 -1.6088 -1.4997 -1.4851 -1.4334 -1.4301 2.1002 2.1202 2.1818 2.1975 2.3051 2.3168 3.3707 3.3934 3.4046 3.4140 3.4514 3.4536 3.6022 3.6082 3.6314 3.6471 3.8072 3.8109 6.9199 6.9267 7.0212 7.0325 7.1431 7.1450 9.5011 9.5201 9.6136 9.6241 9.9507 9.9590 10.0078 10.0112 10.3496 10.3630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 19488 PWs) bands (ev): -20.9514 -20.9514 -20.9168 -20.9168 -20.9145 -20.9145 -15.5122 -15.5122 -15.5118 -15.5118 -15.4744 -15.4744 -14.8924 -14.8924 -14.7796 -14.7796 -14.7723 -14.7723 -5.7819 -5.7764 -5.7540 -5.7534 -5.6675 -5.6662 -3.9145 -3.9052 -3.8418 -3.8195 -3.6394 -3.5588 -3.2602 -3.1808 -3.1088 -3.0551 -2.8511 -2.7998 -2.7013 -2.6476 -2.5920 -2.5604 -2.5529 -2.5058 -2.4784 -2.4656 -2.3551 -2.3221 -2.1637 -2.1585 -2.1143 -2.0493 -1.9970 -1.9536 -1.8915 -1.8467 -1.8281 -1.7694 -1.5282 -1.5178 -1.4790 -1.4731 2.0489 2.0540 2.0727 2.0819 2.2562 2.2572 3.3472 3.3604 3.5635 3.5773 3.5841 3.6007 3.6534 3.6681 3.6775 3.6940 3.7139 3.7314 6.8171 6.8185 7.0667 7.0754 7.1247 7.1330 9.3926 9.3936 9.4808 9.4832 9.9652 9.9680 10.1897 10.1912 10.3241 10.3332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2518 ( 19483 PWs) bands (ev): -20.9455 -20.9455 -20.9304 -20.9304 -20.9064 -20.9064 -15.5266 -15.5266 -15.5064 -15.5064 -15.4960 -15.4960 -14.8509 -14.8509 -14.7997 -14.7997 -14.7566 -14.7566 -5.7958 -5.7921 -5.7673 -5.7540 -5.7031 -5.6987 -3.9679 -3.8861 -3.8182 -3.7625 -3.6662 -3.6104 -3.2308 -3.1016 -3.0678 -3.0311 -2.9185 -2.9114 -2.8309 -2.7691 -2.6607 -2.5958 -2.4684 -2.4421 -2.3793 -2.3592 -2.3332 -2.3044 -2.2644 -2.2195 -2.1854 -2.1181 -2.0487 -1.9520 -1.7988 -1.7219 -1.6797 -1.5981 -1.5499 -1.4944 -1.4247 -1.4199 2.0767 2.0943 2.1599 2.1747 2.2688 2.2797 3.3198 3.3264 3.4514 3.4546 3.4840 3.5007 3.5828 3.5910 3.6030 3.6109 3.7750 3.7848 6.8243 6.8308 6.9982 7.0046 7.1383 7.1393 9.4224 9.4254 9.6176 9.6208 9.9060 9.9100 10.1540 10.1690 10.6236 10.6409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 19502 PWs) bands (ev): -20.9410 -20.9410 -20.9244 -20.9244 -20.9153 -20.9153 -15.5041 -15.5041 -15.4999 -15.4999 -15.4825 -15.4825 -14.8618 -14.8618 -14.8116 -14.8116 -14.7943 -14.7943 -5.8172 -5.8095 -5.7618 -5.7477 -5.6997 -5.6927 -3.9405 -3.9109 -3.8216 -3.7958 -3.7026 -3.6667 -3.3020 -3.2333 -3.0947 -2.9837 -2.9301 -2.7996 -2.7725 -2.7267 -2.5746 -2.5552 -2.4706 -2.4230 -2.3560 -2.3453 -2.2921 -2.2804 -2.2322 -2.1527 -2.0068 -1.8857 -1.8733 -1.8503 -1.7829 -1.7771 -1.7390 -1.6527 -1.6340 -1.5992 -1.5717 -1.5285 2.0095 2.0116 2.0415 2.0459 2.1801 2.1821 3.4138 3.4224 3.5387 3.5436 3.5569 3.5758 3.5832 3.6110 3.6556 3.6659 3.6738 3.6890 6.7289 6.7312 6.8918 6.8971 7.1577 7.1612 9.7879 9.8011 9.8182 9.8360 10.2097 10.2129 10.3125 10.3159 10.5347 10.5483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2518 ( 19513 PWs) bands (ev): -20.9392 -20.9392 -20.9267 -20.9267 -20.9145 -20.9145 -15.5233 -15.5232 -15.5012 -15.5011 -15.4905 -15.4905 -14.8371 -14.8371 -14.8228 -14.8228 -14.7727 -14.7727 -5.8273 -5.8162 -5.7968 -5.7751 -5.7192 -5.7115 -3.9781 -3.9265 -3.8483 -3.7786 -3.6984 -3.6857 -3.2853 -3.1465 -3.0609 -3.0140 -2.9074 -2.8743 -2.7702 -2.6673 -2.5808 -2.5737 -2.4681 -2.3805 -2.3590 -2.3212 -2.2816 -2.2440 -2.2196 -2.1661 -2.1520 -1.9954 -1.9277 -1.8513 -1.7983 -1.7600 -1.7141 -1.6649 -1.5955 -1.5044 -1.4096 -1.3955 2.0586 2.0809 2.1061 2.1149 2.2156 2.2278 3.3756 3.3829 3.4590 3.4800 3.4905 3.4992 3.5204 3.5322 3.5721 3.5889 3.6736 3.6871 6.6871 6.6920 6.9644 6.9692 7.0968 7.1044 9.4814 9.4817 9.6520 9.6555 10.0121 10.0158 10.5245 10.5314 10.7401 10.7441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 19492 PWs) bands (ev): -20.9437 -20.9437 -20.9217 -20.9217 -20.9156 -20.9156 -15.5046 -15.5046 -15.5041 -15.5041 -15.4800 -15.4800 -14.8713 -14.8713 -14.8043 -14.8042 -14.7877 -14.7877 -5.7997 -5.7878 -5.7808 -5.7734 -5.6805 -5.6789 -3.9468 -3.8965 -3.8462 -3.8437 -3.6761 -3.6168 -3.2610 -3.2088 -3.0903 -3.0834 -2.8583 -2.8107 -2.6999 -2.6706 -2.5975 -2.5910 -2.5055 -2.5013 -2.3695 -2.3464 -2.3374 -2.2893 -2.2013 -2.1442 -2.0358 -1.9635 -1.8848 -1.8625 -1.7746 -1.7714 -1.7429 -1.6942 -1.6071 -1.6064 -1.5285 -1.5232 2.0058 2.0086 2.0639 2.0682 2.1930 2.1939 3.3993 3.4059 3.5284 3.5429 3.5505 3.5506 3.6122 3.6388 3.6657 3.6783 3.6932 3.7106 6.7434 6.7455 6.9987 7.0031 7.0698 7.0736 9.5130 9.5152 9.9638 9.9658 10.2340 10.2358 10.2755 10.2820 10.4584 10.4691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2518 ( 19499 PWs) bands (ev): -20.9400 -20.9400 -20.9288 -20.9288 -20.9120 -20.9120 -15.5237 -15.5237 -15.5029 -15.5029 -15.4909 -15.4909 -14.8453 -14.8453 -14.8133 -14.8133 -14.7693 -14.7693 -5.8194 -5.8159 -5.7727 -5.7685 -5.7239 -5.7205 -3.9774 -3.9051 -3.8876 -3.8219 -3.6499 -3.6269 -3.2460 -3.1761 -3.0600 -2.9891 -2.9087 -2.8626 -2.7760 -2.6993 -2.6395 -2.5638 -2.4886 -2.4167 -2.3926 -2.3149 -2.2954 -2.2574 -2.2047 -2.1788 -2.0820 -2.0283 -1.9509 -1.9104 -1.7982 -1.7629 -1.7110 -1.6614 -1.5895 -1.4734 -1.4237 -1.3893 2.0611 2.0775 2.1269 2.1392 2.2261 2.2313 3.3390 3.3490 3.4511 3.4666 3.5055 3.5141 3.5386 3.5535 3.5836 3.5985 3.6939 3.7076 6.7602 6.7654 6.9123 6.9168 7.1092 7.1102 9.6220 9.6293 9.8166 9.8215 9.8545 9.8638 10.3624 10.3723 10.7705 10.7856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 19528 PWs) bands (ev): -20.9354 -20.9354 -20.9282 -20.9282 -20.9164 -20.9164 -15.4995 -15.4995 -15.4956 -15.4955 -15.4870 -15.4870 -14.8566 -14.8566 -14.8163 -14.8163 -14.8029 -14.8029 -5.8076 -5.7996 -5.7521 -5.7464 -5.7297 -5.7270 -3.9614 -3.9235 -3.8344 -3.7747 -3.7667 -3.6710 -3.2640 -3.2281 -3.1278 -2.9536 -2.9472 -2.8482 -2.7427 -2.6567 -2.5846 -2.5326 -2.4702 -2.4639 -2.3198 -2.3172 -2.2630 -2.2595 -2.2343 -2.2099 -1.9377 -1.8454 -1.8354 -1.8145 -1.7791 -1.7630 -1.6982 -1.6857 -1.6319 -1.6292 -1.5748 -1.5263 1.9810 1.9823 2.0775 2.0800 2.1445 2.1464 3.4438 3.4465 3.5029 3.5066 3.5591 3.5680 3.5980 3.5993 3.6227 3.6409 3.6634 3.6686 6.7641 6.7658 6.8548 6.8568 7.0514 7.0522 9.8103 9.8109 9.8999 9.9003 10.0870 10.0886 10.4450 10.4475 10.7691 10.7707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2518 ( 19552 PWs) bands (ev): -20.9360 -20.9360 -20.9260 -20.9260 -20.9178 -20.9178 -15.5222 -15.5221 -15.4973 -15.4973 -15.4904 -15.4903 -14.8419 -14.8419 -14.8281 -14.8280 -14.7713 -14.7713 -5.8385 -5.8330 -5.7676 -5.7625 -5.7423 -5.7384 -4.0037 -3.9422 -3.8999 -3.8494 -3.6521 -3.6243 -3.2515 -3.1725 -3.0788 -2.9930 -2.9151 -2.8515 -2.7175 -2.6703 -2.5957 -2.5190 -2.4593 -2.3856 -2.3602 -2.3431 -2.2954 -2.2374 -2.2074 -2.1802 -2.0858 -1.9721 -1.9087 -1.8604 -1.8013 -1.7733 -1.6994 -1.6700 -1.5383 -1.4860 -1.4337 -1.3951 2.0582 2.0664 2.1079 2.1151 2.1981 2.2053 3.3854 3.3897 3.4693 3.4786 3.4942 3.4996 3.5324 3.5393 3.5667 3.5746 3.6156 3.6224 6.7179 6.7196 6.9039 6.9076 7.0391 7.0427 9.7207 9.7225 9.9600 9.9732 10.1602 10.1755 10.5067 10.5202 10.6233 10.6453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2518 ( 19483 PWs) bands (ev): -20.9452 -20.9452 -20.9310 -20.9310 -20.9062 -20.9062 -15.5269 -15.5269 -15.5073 -15.5073 -15.4948 -15.4947 -14.8521 -14.8521 -14.7976 -14.7976 -14.7577 -14.7577 -5.7826 -5.7820 -5.7597 -5.7495 -5.7230 -5.7175 -3.9614 -3.9030 -3.8227 -3.7648 -3.6368 -3.6196 -3.1998 -3.1827 -3.0779 -2.9673 -2.8968 -2.8600 -2.8428 -2.7595 -2.6373 -2.6323 -2.5118 -2.4663 -2.4183 -2.3467 -2.3329 -2.2927 -2.2540 -2.2048 -2.1937 -2.1021 -2.0154 -1.9750 -1.8179 -1.7741 -1.6670 -1.5922 -1.5454 -1.5023 -1.4147 -1.3996 2.0783 2.0911 2.1660 2.1795 2.2670 2.2788 3.3628 3.3755 3.3832 3.4022 3.5030 3.5110 3.5571 3.5663 3.6226 3.6465 3.7700 3.7821 6.8578 6.8648 6.9431 6.9541 7.1555 7.1575 9.5000 9.5043 9.8630 9.8715 9.9125 9.9199 10.0964 10.0974 10.4830 10.4924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2518 ( 19513 PWs) bands (ev): -20.9381 -20.9381 -20.9288 -20.9288 -20.9135 -20.9135 -15.5238 -15.5237 -15.5022 -15.5022 -15.4889 -15.4888 -14.8438 -14.8438 -14.8134 -14.8134 -14.7755 -14.7755 -5.8133 -5.8040 -5.7695 -5.7661 -5.7524 -5.7462 -3.9770 -3.9312 -3.8335 -3.8206 -3.6996 -3.6534 -3.2486 -3.2066 -3.0330 -2.9877 -2.8990 -2.7988 -2.7612 -2.6704 -2.6164 -2.5940 -2.5511 -2.4346 -2.3638 -2.3016 -2.2886 -2.2309 -2.1956 -2.1648 -2.0334 -1.9852 -1.9398 -1.8518 -1.8408 -1.8055 -1.7616 -1.6802 -1.5713 -1.4973 -1.4195 -1.3593 2.0723 2.0747 2.1119 2.1250 2.2108 2.2239 3.3660 3.3782 3.4567 3.4685 3.4975 3.5058 3.5455 3.5480 3.5873 3.5915 3.6476 3.6636 6.7376 6.7410 6.8701 6.8703 7.1443 7.1472 9.7178 9.7187 9.7749 9.7828 10.0526 10.0570 10.5188 10.5330 10.6024 10.6100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.8510 ev ! total energy = -373.98865938 Ry Harris-Foulkes estimate = -373.98865939 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -185.34865283 Ry hartree contribution = 128.76984720 Ry xc contribution = -80.76077544 Ry ewald contribution = -236.64907832 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file CsNO2.save init_run : 3.70s CPU 4.04s WALL ( 1 calls) electrons : 158.16s CPU 162.28s WALL ( 1 calls) Called by init_run: wfcinit : 2.55s CPU 2.71s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 134.73s CPU 138.54s WALL ( 14 calls) sum_band : 14.50s CPU 14.68s WALL ( 14 calls) v_of_rho : 0.15s CPU 0.17s WALL ( 15 calls) v_h : 0.00s CPU 0.02s WALL ( 15 calls) v_xc : 0.14s CPU 0.15s WALL ( 15 calls) newd : 8.78s CPU 8.81s WALL ( 15 calls) mix_rho : 0.20s CPU 0.20s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.61s CPU 0.68s WALL ( 348 calls) cegterg : 123.76s CPU 127.29s WALL ( 168 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.74s WALL ( 168 calls) addusdens : 0.38s CPU 0.39s WALL ( 14 calls) Called by *egterg: h_psi : 69.34s CPU 70.11s WALL ( 854 calls) s_psi : 9.52s CPU 9.54s WALL ( 854 calls) g_psi : 0.24s CPU 0.21s WALL ( 674 calls) cdiaghg : 20.62s CPU 20.97s WALL ( 842 calls) cegterg:over : 9.79s CPU 9.78s WALL ( 674 calls) cegterg:upda : 8.66s CPU 8.73s WALL ( 674 calls) cegterg:last : 4.03s CPU 4.05s WALL ( 180 calls) cdiaghg:chol : 1.04s CPU 1.07s WALL ( 842 calls) cdiaghg:inve : 0.85s CPU 0.89s WALL ( 842 calls) cdiaghg:para : 2.00s CPU 2.04s WALL ( 1684 calls) Called by h_psi: h_psi:vloc : 44.03s CPU 44.58s WALL ( 854 calls) h_psi:vnl : 24.94s CPU 25.11s WALL ( 854 calls) add_vuspsi : 12.30s CPU 12.34s WALL ( 854 calls) General routines calbec : 16.81s CPU 17.00s WALL ( 1022 calls) fft : 0.33s CPU 0.33s WALL ( 449 calls) ffts : 0.07s CPU 0.06s WALL ( 116 calls) fftw : 46.05s CPU 46.78s WALL ( 214496 calls) interpolate : 0.16s CPU 0.15s WALL ( 116 calls) Parallel routines fft_scatter : 26.73s CPU 27.53s WALL ( 215061 calls) PWSCF : 2m48.29s CPU 2m57.24s WALL This run was terminated on: 11:51:12 26Oct2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=