Program PWSCF v.5.1.1 starts on 26Oct2016 at 11:48:29 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 42 42 11 2416 2370 333 Max 43 43 12 2429 2391 340 Sum 2737 2713 745 155029 152401 21559 bravais-lattice index = 14 lattice parameter (alat) = 11.0870 a.u. unit-cell volume = 1575.2274 (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)= 11.087022 celldm(2)= 1.000000 celldm(3)= 1.334651 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 1.334651 ) 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 0.749259 ) 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 ) ( 0.4448838 ) 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 ) ( -0.4448838 ) 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 ) ( 0.4448838 ) 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 ) ( -0.4448838 ) 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 0.2497531), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2497531), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2497531), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2497531), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2497531), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2497531), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2497531), 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: 155029 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 152401 G-vectors FFT dimensions: ( 64, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 626, 94) NL pseudopotentials 1.49 Mb ( 313, 312) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2429) G-vector shells 0.01 Mb ( 1169) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.59 Mb ( 626, 376) Each subspace H/S matrix 0.09 Mb ( 75, 75) Each matrix 0.90 Mb ( 312, 2, 94) Arrays for rho mixing 1.00 Mb ( 8192, 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 5.7 secs per-process dynamical memory: 84.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 total cpu time spent up to now is 20.3 secs total energy = -373.40695378 Ry Harris-Foulkes estimate = -374.51314961 Ry estimated scf accuracy < 1.54669328 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 3.8 total cpu time spent up to now is 32.9 secs total energy = -373.61769824 Ry Harris-Foulkes estimate = -374.47406653 Ry estimated scf accuracy < 1.76754432 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 3.4 total cpu time spent up to now is 41.5 secs total energy = -373.86228655 Ry Harris-Foulkes estimate = -373.89167400 Ry estimated scf accuracy < 0.06901855 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-05, avg # of iterations = 4.4 total cpu time spent up to now is 57.6 secs total energy = -374.02815140 Ry Harris-Foulkes estimate = -374.07547176 Ry estimated scf accuracy < 0.14035495 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-05, avg # of iterations = 2.2 total cpu time spent up to now is 65.6 secs total energy = -374.01728623 Ry Harris-Foulkes estimate = -374.03489783 Ry estimated scf accuracy < 0.03754688 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-05, avg # of iterations = 4.2 total cpu time spent up to now is 79.3 secs total energy = -374.03733942 Ry Harris-Foulkes estimate = -374.04060250 Ry estimated scf accuracy < 0.01076452 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 3.8 total cpu time spent up to now is 87.9 secs total energy = -374.03651374 Ry Harris-Foulkes estimate = -374.03775470 Ry estimated scf accuracy < 0.00353523 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-06, avg # of iterations = 4.7 total cpu time spent up to now is 100.5 secs total energy = -374.03787049 Ry Harris-Foulkes estimate = -374.03789787 Ry estimated scf accuracy < 0.00008533 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 5.1 total cpu time spent up to now is 110.8 secs total energy = -374.03788015 Ry Harris-Foulkes estimate = -374.03788378 Ry estimated scf accuracy < 0.00001511 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 4.6 total cpu time spent up to now is 123.3 secs total energy = -374.03788629 Ry Harris-Foulkes estimate = -374.03788662 Ry estimated scf accuracy < 0.00000078 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 4.8 total cpu time spent up to now is 134.9 secs total energy = -374.03788665 Ry Harris-Foulkes estimate = -374.03788662 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-11, avg # of iterations = 4.0 total cpu time spent up to now is 150.2 secs total energy = -374.03788661 Ry Harris-Foulkes estimate = -374.03788673 Ry estimated scf accuracy < 0.00000034 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-11, avg # of iterations = 3.7 total cpu time spent up to now is 163.3 secs total energy = -374.03788663 Ry Harris-Foulkes estimate = -374.03788664 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 3.0 total cpu time spent up to now is 174.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19063 PWs) bands (ev): -20.5625 -20.5625 -20.5113 -20.5113 -20.5113 -20.5113 -15.7507 -15.7507 -15.7507 -15.7507 -15.7153 -15.7153 -14.6493 -14.6493 -14.5007 -14.5007 -14.5007 -14.5007 -5.5027 -5.5027 -5.4929 -5.4929 -5.4920 -5.4920 -3.6613 -3.6613 -3.6551 -3.6551 -3.3859 -3.3859 -3.0574 -3.0574 -2.9427 -2.9427 -2.6519 -2.6519 -2.5789 -2.5789 -2.5600 -2.5600 -2.4414 -2.4414 -2.1578 -2.1578 -2.1020 -2.1020 -2.0366 -2.0366 -1.9033 -1.9033 -1.7324 -1.7324 -1.7286 -1.7286 -1.5891 -1.5891 -1.1683 -1.1683 -1.0851 -1.0851 2.0575 2.0575 2.0966 2.0966 2.2814 2.2814 3.2252 3.2252 3.2293 3.2293 3.4104 3.4104 3.9311 3.9311 4.3504 4.3504 4.3681 4.3681 7.2072 7.2072 7.4104 7.4104 7.4165 7.4165 9.5285 9.5285 9.5342 9.5342 10.1092 10.1092 10.5548 10.5548 10.5657 10.5657 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 0.2498 ( 18996 PWs) bands (ev): -20.5538 -20.5538 -20.5330 -20.5329 -20.4981 -20.4981 -15.7553 -15.7553 -15.7435 -15.7435 -15.7348 -15.7348 -14.6105 -14.6105 -14.5456 -14.5456 -14.4715 -14.4715 -5.5329 -5.5328 -5.5198 -5.5190 -5.5141 -5.5120 -3.7265 -3.6582 -3.5659 -3.4607 -3.4593 -3.4265 -3.0199 -2.9706 -2.8762 -2.8588 -2.8504 -2.7293 -2.6411 -2.5634 -2.5096 -2.4606 -2.4551 -2.4089 -2.3090 -2.2891 -2.2696 -2.1564 -2.1205 -2.0987 -1.9507 -1.8548 -1.8401 -1.8232 -1.4727 -1.3852 -1.3529 -1.3389 -1.1967 -1.1711 -1.1452 -1.1240 2.0936 2.1232 2.1654 2.1772 2.2880 2.2986 3.0536 3.0565 3.2076 3.2175 3.2590 3.2617 4.0065 4.0201 4.1774 4.2011 4.4762 4.4808 7.2139 7.2190 7.3128 7.3219 7.4248 7.4258 9.7789 9.7984 9.9108 9.9228 10.3154 10.3210 10.3544 10.3561 10.7150 10.7324 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 ( 19029 PWs) bands (ev): -20.5569 -20.5568 -20.5147 -20.5147 -20.5120 -20.5120 -15.7478 -15.7478 -15.7473 -15.7473 -15.7177 -15.7177 -14.6356 -14.6356 -14.5177 -14.5177 -14.5099 -14.5099 -5.5598 -5.5522 -5.5276 -5.5271 -5.4528 -5.4515 -3.7486 -3.7083 -3.6504 -3.6123 -3.4221 -3.3559 -3.1576 -3.0409 -2.9519 -2.9116 -2.7058 -2.6512 -2.5886 -2.5359 -2.4686 -2.4428 -2.3889 -2.3432 -2.2833 -2.2591 -2.1734 -2.1245 -1.9432 -1.9223 -1.8674 -1.7894 -1.7500 -1.6787 -1.6263 -1.5606 -1.5191 -1.4701 -1.2400 -1.2342 -1.1664 -1.1608 2.0275 2.0330 2.0565 2.0669 2.2265 2.2275 3.2118 3.2148 3.2255 3.2468 3.3746 3.3846 3.9746 3.9781 4.3116 4.3235 4.3392 4.3521 7.1186 7.1202 7.3622 7.3691 7.4194 7.4261 9.6646 9.6657 9.7748 9.7765 10.3346 10.3384 10.5215 10.5223 10.6616 10.6703 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 0.2498 ( 19022 PWs) bands (ev): -20.5496 -20.5496 -20.5313 -20.5313 -20.5022 -20.5022 -15.7553 -15.7552 -15.7418 -15.7417 -15.7324 -15.7324 -14.6030 -14.6030 -14.5500 -14.5500 -14.4874 -14.4874 -5.5744 -5.5669 -5.5626 -5.5444 -5.4949 -5.4904 -3.7657 -3.6688 -3.5986 -3.5526 -3.4308 -3.4049 -3.0837 -2.9383 -2.9253 -2.8657 -2.7942 -2.7374 -2.6315 -2.5709 -2.5410 -2.4416 -2.3501 -2.3001 -2.2739 -2.2269 -2.2067 -2.0986 -2.0293 -2.0027 -1.9540 -1.8672 -1.8000 -1.7123 -1.5244 -1.4132 -1.4010 -1.3102 -1.2618 -1.1832 -1.1386 -1.1316 2.0686 2.0945 2.1402 2.1525 2.2495 2.2599 3.0563 3.0579 3.1927 3.2071 3.2327 3.2400 4.0372 4.0543 4.1630 4.1875 4.4373 4.4469 7.1172 7.1226 7.2883 7.2927 7.4256 7.4282 9.6800 9.6825 9.9615 9.9642 10.2059 10.2083 10.5068 10.5193 10.9493 10.9675 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 ( 19004 PWs) bands (ev): -20.5440 -20.5440 -20.5239 -20.5239 -20.5131 -20.5131 -15.7430 -15.7430 -15.7395 -15.7395 -15.7239 -15.7239 -14.6058 -14.6058 -14.5490 -14.5490 -14.5289 -14.5289 -5.5957 -5.5845 -5.5493 -5.5286 -5.4887 -5.4781 -3.7972 -3.7545 -3.6239 -3.5625 -3.4934 -3.4430 -3.2145 -3.1305 -2.9344 -2.8105 -2.7633 -2.6604 -2.6421 -2.5219 -2.4087 -2.3537 -2.2959 -2.2309 -2.2019 -2.1489 -2.1221 -2.1037 -2.0396 -1.9335 -1.7653 -1.6271 -1.5977 -1.5704 -1.5143 -1.4877 -1.4471 -1.3800 -1.3502 -1.3214 -1.2773 -1.2251 1.9897 1.9938 2.0050 2.0126 2.1395 2.1427 3.2205 3.2278 3.2370 3.2610 3.3224 3.3356 4.0544 4.0690 4.1921 4.2143 4.2890 4.2967 7.0329 7.0347 7.1850 7.1895 7.4570 7.4599 10.0801 10.0846 10.1667 10.1754 10.4628 10.4667 10.5775 10.5805 10.8083 10.8238 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 0.2498 ( 19046 PWs) bands (ev): -20.5418 -20.5418 -20.5266 -20.5266 -20.5122 -20.5122 -15.7556 -15.7555 -15.7371 -15.7371 -15.7296 -15.7295 -14.5876 -14.5876 -14.5627 -14.5627 -14.5110 -14.5110 -5.6236 -5.6139 -5.5825 -5.5605 -5.5114 -5.5013 -3.7880 -3.7264 -3.6556 -3.5764 -3.4639 -3.4334 -3.1461 -3.0074 -2.9143 -2.8110 -2.7774 -2.7042 -2.5858 -2.5120 -2.4292 -2.3925 -2.3134 -2.2262 -2.1921 -2.1520 -2.1060 -2.0531 -2.0172 -1.9463 -1.9023 -1.7509 -1.6916 -1.5868 -1.5347 -1.4863 -1.4375 -1.3956 -1.3205 -1.2221 -1.1267 -1.0996 2.0456 2.0725 2.0855 2.0930 2.1861 2.2008 3.0679 3.0784 3.1752 3.1814 3.2171 3.2232 4.1086 4.1220 4.1320 4.1399 4.3242 4.3313 6.9807 6.9855 7.2513 7.2567 7.3891 7.3973 9.7263 9.7265 10.0224 10.0266 10.2810 10.2838 10.8107 10.8154 11.0308 11.0369 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 ( 19016 PWs) bands (ev): -20.5474 -20.5474 -20.5206 -20.5206 -20.5135 -20.5135 -15.7432 -15.7431 -15.7423 -15.7423 -15.7222 -15.7222 -14.6147 -14.6147 -14.5409 -14.5409 -14.5242 -14.5242 -5.5837 -5.5710 -5.5573 -5.5492 -5.4666 -5.4648 -3.7882 -3.7014 -3.6731 -3.6554 -3.4586 -3.4044 -3.1483 -3.0616 -2.9690 -2.9393 -2.6822 -2.6414 -2.5614 -2.5121 -2.4192 -2.3933 -2.3484 -2.3157 -2.2218 -2.1877 -2.1719 -2.0915 -1.9870 -1.9152 -1.7905 -1.6970 -1.6228 -1.5961 -1.4921 -1.4766 -1.4536 -1.4023 -1.3357 -1.3232 -1.2282 -1.2267 1.9855 1.9887 2.0325 2.0377 2.1556 2.1574 3.2170 3.2241 3.2313 3.2592 3.3315 3.3466 4.0323 4.0332 4.2538 4.2574 4.2830 4.2900 7.0459 7.0474 7.3089 7.3137 7.3530 7.3580 9.7993 9.8017 10.2855 10.2876 10.5337 10.5344 10.5716 10.5810 10.7521 10.7623 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 0.2498 ( 19027 PWs) bands (ev): -20.5427 -20.5427 -20.5293 -20.5293 -20.5091 -20.5091 -15.7555 -15.7555 -15.7385 -15.7384 -15.7296 -15.7296 -14.5938 -14.5938 -14.5579 -14.5579 -14.5056 -14.5056 -5.6119 -5.6065 -5.5606 -5.5556 -5.5177 -5.5127 -3.7800 -3.6971 -3.6720 -3.6036 -3.4361 -3.4089 -3.1099 -3.0311 -2.9144 -2.8414 -2.7189 -2.6497 -2.5795 -2.5581 -2.4774 -2.4247 -2.3280 -2.2762 -2.2523 -2.1735 -2.1292 -2.0851 -1.9709 -1.9353 -1.8456 -1.7915 -1.7010 -1.6475 -1.5282 -1.4722 -1.4462 -1.3932 -1.3233 -1.1734 -1.1360 -1.0998 2.0493 2.0718 2.1051 2.1182 2.1990 2.2048 3.0605 3.0700 3.1799 3.1909 3.2182 3.2259 4.0714 4.0840 4.1605 4.1792 4.3444 4.3527 7.0566 7.0613 7.1999 7.2038 7.4001 7.4021 9.8838 9.8910 10.0918 10.0958 10.2110 10.2187 10.6922 10.6998 11.0512 11.0605 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 ( 19036 PWs) bands (ev): -20.5371 -20.5371 -20.5285 -20.5285 -20.5146 -20.5146 -15.7400 -15.7400 -15.7372 -15.7372 -15.7268 -15.7268 -14.5996 -14.5996 -14.5528 -14.5528 -14.5380 -14.5380 -5.5943 -5.5832 -5.5388 -5.5337 -5.5082 -5.5077 -3.8048 -3.7646 -3.6419 -3.5854 -3.5664 -3.4406 -3.1364 -3.0869 -2.9962 -2.7950 -2.7702 -2.6613 -2.6168 -2.5024 -2.3941 -2.3697 -2.2732 -2.2470 -2.1730 -2.1440 -2.1060 -2.0721 -2.0262 -1.9876 -1.6969 -1.5825 -1.5705 -1.5379 -1.5021 -1.4750 -1.4149 -1.4062 -1.3364 -1.3326 -1.2930 -1.2349 1.9592 1.9610 2.0378 2.0411 2.1015 2.1037 3.2303 3.2340 3.2435 3.2564 3.3166 3.3196 4.1234 4.1254 4.1487 4.1533 4.2285 4.2346 7.0767 7.0788 7.1520 7.1549 7.3403 7.3418 10.1254 10.1255 10.1725 10.1739 10.3625 10.3634 10.7004 10.7022 11.0691 11.0712 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 0.2498 ( 19026 PWs) bands (ev): -20.5377 -20.5377 -20.5258 -20.5258 -20.5162 -20.5162 -15.7558 -15.7557 -15.7345 -15.7344 -15.7294 -15.7294 -14.5871 -14.5871 -14.5684 -14.5683 -14.5127 -14.5127 -5.6367 -5.6291 -5.5602 -5.5535 -5.5327 -5.5285 -3.8093 -3.7362 -3.6822 -3.6128 -3.4447 -3.4094 -3.1177 -3.0293 -2.9170 -2.8421 -2.7597 -2.6632 -2.5390 -2.4945 -2.4039 -2.3677 -2.3018 -2.2341 -2.2170 -2.1803 -2.1457 -2.0305 -1.9853 -1.9480 -1.8423 -1.7324 -1.6456 -1.5781 -1.5551 -1.5004 -1.4264 -1.3938 -1.2816 -1.2016 -1.1517 -1.1043 2.0439 2.0530 2.0867 2.0981 2.1626 2.1722 3.0707 3.0803 3.1776 3.1836 3.2139 3.2207 4.1142 4.1210 4.1831 4.1921 4.2227 4.2291 7.0195 7.0215 7.1900 7.1938 7.3283 7.3324 9.9866 9.9885 10.2809 10.2956 10.4516 10.4686 10.7705 10.7820 10.9405 10.9591 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 0.2309-0.2498 ( 19022 PWs) bands (ev): -20.5492 -20.5492 -20.5320 -20.5320 -20.5020 -20.5020 -15.7552 -15.7551 -15.7428 -15.7428 -15.7314 -15.7314 -14.6032 -14.6032 -14.5495 -14.5495 -14.4876 -14.4876 -5.5610 -5.5565 -5.5477 -5.5377 -5.5208 -5.5133 -3.7579 -3.6856 -3.5943 -3.5428 -3.4289 -3.4140 -3.0672 -3.0444 -2.9054 -2.8157 -2.7204 -2.6989 -2.6427 -2.5573 -2.4986 -2.4507 -2.4163 -2.3792 -2.2918 -2.2118 -2.2076 -2.0854 -2.0424 -1.9403 -1.9260 -1.9107 -1.7746 -1.7413 -1.5338 -1.4864 -1.3754 -1.3149 -1.2638 -1.2047 -1.1073 -1.0990 2.0702 2.0899 2.1473 2.1581 2.2467 2.2589 3.0547 3.0636 3.1853 3.1941 3.2420 3.2495 4.0269 4.0419 4.1803 4.2021 4.4310 4.4403 7.1498 7.1554 7.2333 7.2424 7.4454 7.4467 9.7727 9.7779 10.1970 10.2061 10.2280 10.2366 10.4163 10.4193 10.8201 10.8529 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 0.4619-0.2498 ( 19046 PWs) bands (ev): -20.5403 -20.5403 -20.5293 -20.5293 -20.5109 -20.5109 -15.7556 -15.7556 -15.7386 -15.7386 -15.7280 -15.7280 -14.5895 -14.5894 -14.5599 -14.5598 -14.5120 -14.5120 -5.6092 -5.5979 -5.5615 -5.5533 -5.5436 -5.5335 -3.7800 -3.7435 -3.6226 -3.5928 -3.4832 -3.4365 -3.1105 -3.0749 -2.8681 -2.7847 -2.7378 -2.6165 -2.6069 -2.4962 -2.4511 -2.4257 -2.3839 -2.3066 -2.1920 -2.1662 -2.1163 -2.0413 -1.9677 -1.9196 -1.8106 -1.7378 -1.6923 -1.6004 -1.5778 -1.5451 -1.4926 -1.4098 -1.2995 -1.2092 -1.1274 -1.0600 2.0556 2.0642 2.0897 2.1127 2.1788 2.1956 3.0651 3.0823 3.1649 3.1680 3.2267 3.2371 4.0636 4.0673 4.2146 4.2267 4.2845 4.2973 7.0321 7.0361 7.1545 7.1556 7.4387 7.4414 9.9653 9.9662 10.1335 10.1423 10.3307 10.3332 10.8286 10.8454 10.9024 10.9072 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 5.1569 ev ! total energy = -374.03788664 Ry Harris-Foulkes estimate = -374.03788664 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.89043707 Ry hartree contribution = 125.01658324 Ry xc contribution = -80.75531454 Ry ewald contribution = -241.40871827 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file CsNO2.save init_run : 3.66s CPU 3.98s WALL ( 1 calls) electrons : 165.03s CPU 168.85s WALL ( 1 calls) Called by init_run: wfcinit : 2.56s CPU 2.74s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 142.14s CPU 145.64s WALL ( 14 calls) sum_band : 14.05s CPU 14.22s WALL ( 14 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.12s CPU 0.12s WALL ( 15 calls) newd : 8.12s CPU 8.14s WALL ( 15 calls) mix_rho : 0.16s CPU 0.18s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.69s WALL ( 348 calls) cegterg : 130.89s CPU 134.09s WALL ( 168 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.72s WALL ( 168 calls) addusdens : 0.41s CPU 0.41s WALL ( 14 calls) Called by *egterg: h_psi : 73.19s CPU 73.95s WALL ( 888 calls) s_psi : 9.87s CPU 9.96s WALL ( 888 calls) g_psi : 0.23s CPU 0.23s WALL ( 708 calls) cdiaghg : 21.93s CPU 22.17s WALL ( 876 calls) cegterg:over : 10.66s CPU 10.71s WALL ( 708 calls) cegterg:upda : 9.32s CPU 9.39s WALL ( 708 calls) cegterg:last : 4.62s CPU 4.60s WALL ( 188 calls) cdiaghg:chol : 1.15s CPU 1.13s WALL ( 876 calls) cdiaghg:inve : 0.91s CPU 0.94s WALL ( 876 calls) cdiaghg:para : 2.26s CPU 2.16s WALL ( 1752 calls) Called by h_psi: h_psi:vloc : 46.13s CPU 46.75s WALL ( 888 calls) h_psi:vnl : 26.68s CPU 26.80s WALL ( 888 calls) add_vuspsi : 13.34s CPU 13.47s WALL ( 888 calls) General routines calbec : 17.45s CPU 17.49s WALL ( 1056 calls) fft : 0.26s CPU 0.28s WALL ( 449 calls) ffts : 0.04s CPU 0.06s WALL ( 116 calls) fftw : 48.22s CPU 49.11s WALL ( 226916 calls) interpolate : 0.13s CPU 0.13s WALL ( 116 calls) Parallel routines fft_scatter : 26.89s CPU 27.28s WALL ( 227481 calls) PWSCF : 2m54.99s CPU 3m 2.11s WALL This run was terminated on: 11:51:31 26Oct2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=