Program PWSCF v.5.4.0 starts on 21Mar2017 at 22:18:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 29 8 3270 1369 196 Max 53 30 10 3279 1392 200 Sum 3807 2149 585 235843 99585 14297 bravais-lattice index = 14 lattice parameter (alat) = 10.3444 a.u. unit-cell volume = 2360.8236 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 10.344360 celldm(2)= 1.367738 celldm(3)= 1.559372 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.367738 0.000000 ) a(3) = ( 0.000000 0.000000 1.559372 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.731134 -0.000000 ) b(3) = ( 0.000000 0.000000 0.641284 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 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 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 4 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2137613), wk = 0.0444444 k( 3) = ( 0.0000000 0.2437113 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2437113 0.2137613), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.2137613), wk = 0.0888889 k( 7) = ( 0.2000000 0.2437113 -0.0000000), wk = 0.0444444 k( 8) = ( 0.2000000 0.2437113 0.2137613), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.2137613), wk = 0.0888889 k( 11) = ( 0.4000000 0.2437113 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 0.2437113 0.2137613), wk = 0.0888889 k( 13) = ( -0.2000000 0.2437113 -0.0000000), wk = 0.0444444 k( 14) = ( -0.2000000 0.2437113 -0.2137613), wk = 0.0888889 k( 15) = ( -0.4000000 0.2437113 0.0000000), wk = 0.0444444 k( 16) = ( -0.4000000 0.2437113 -0.2137613), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0444444 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( -0.2000000 0.3333333 -0.0000000), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.0000000), wk = 0.0444444 k( 16) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 235843 G-vectors FFT dimensions: ( 60, 81, 96) Smooth grid: 99585 G-vectors FFT dimensions: ( 45, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 360, 58) NL pseudopotentials 0.46 Mb ( 180, 168) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 3275) G-vector shells 0.01 Mb ( 1664) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.27 Mb ( 360, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.30 Mb ( 168, 2, 58) Arrays for rho mixing 1.19 Mb ( 9720, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 47.99975, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 8.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 negative rho (up, down): 1.224E-06 0.000E+00 total cpu time spent up to now is 11.3 secs total energy = -157.43377110 Ry Harris-Foulkes estimate = -158.66128772 Ry estimated scf accuracy < 1.83442884 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 3.4 negative rho (up, down): 2.074E-07 0.000E+00 total cpu time spent up to now is 18.8 secs total energy = -157.80392244 Ry Harris-Foulkes estimate = -158.45959487 Ry estimated scf accuracy < 1.25739276 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 2.0 negative rho (up, down): 9.824E-08 0.000E+00 total cpu time spent up to now is 24.8 secs total energy = -158.08241324 Ry Harris-Foulkes estimate = -158.10855067 Ry estimated scf accuracy < 0.05388898 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 5.5 negative rho (up, down): 2.221E-07 0.000E+00 total cpu time spent up to now is 32.5 secs total energy = -158.09481075 Ry Harris-Foulkes estimate = -158.09907702 Ry estimated scf accuracy < 0.00901147 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 2.9 negative rho (up, down): 2.524E-07 0.000E+00 total cpu time spent up to now is 38.5 secs total energy = -158.09667129 Ry Harris-Foulkes estimate = -158.09706089 Ry estimated scf accuracy < 0.00071244 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 5.8 negative rho (up, down): 2.307E-07 0.000E+00 total cpu time spent up to now is 46.7 secs total energy = -158.09687294 Ry Harris-Foulkes estimate = -158.09690889 Ry estimated scf accuracy < 0.00007640 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-07, avg # of iterations = 2.0 negative rho (up, down): 2.291E-07 0.000E+00 total cpu time spent up to now is 52.4 secs total energy = -158.09688950 Ry Harris-Foulkes estimate = -158.09688946 Ry estimated scf accuracy < 0.00000092 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 3.0 negative rho (up, down): 2.293E-07 0.000E+00 total cpu time spent up to now is 58.9 secs total energy = -158.09688985 Ry Harris-Foulkes estimate = -158.09688987 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 2.0 negative rho (up, down): 2.294E-07 0.000E+00 total cpu time spent up to now is 64.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12427 PWs) bands (ev): -21.3249 -21.3249 -21.2581 -21.2581 -18.9297 -18.9297 -18.8873 -18.8873 -14.4362 -14.4362 -14.3271 -14.3271 -12.1547 -12.1547 -12.1059 -12.1059 -10.3994 -10.3994 -10.3092 -10.3092 -10.2603 -10.2603 -10.1481 -10.1481 -8.8475 -8.8475 -8.8207 -8.8207 -7.1322 -7.1322 -6.3491 -6.3491 -5.2456 -5.2456 -5.1873 -5.1873 -3.5840 -3.5840 -3.0549 -3.0549 -2.0446 -2.0446 -2.0191 -2.0191 -1.9509 -1.9509 -1.6426 -1.6426 1.3760 1.3760 2.0053 2.0053 3.0347 3.0347 3.4300 3.4300 3.9468 3.9469 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 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 0.2138 ( 12419 PWs) bands (ev): -21.3249 -21.3249 -21.2580 -21.2580 -18.9299 -18.9299 -18.8874 -18.8874 -14.4361 -14.4361 -14.3269 -14.3269 -12.1532 -12.1532 -12.1047 -12.1047 -10.3988 -10.3988 -10.3094 -10.3094 -10.2606 -10.2606 -10.1477 -10.1477 -8.8523 -8.8523 -8.8242 -8.8242 -7.1319 -7.1319 -6.3491 -6.3491 -5.2452 -5.2452 -5.1868 -5.1868 -3.5865 -3.5865 -3.0553 -3.0553 -2.0554 -2.0552 -2.0193 -2.0192 -1.9514 -1.9511 -1.6456 -1.6455 1.6850 1.6855 2.0516 2.0516 3.0024 3.0089 3.0725 3.0792 3.7327 3.7330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2437-0.0000 ( 12436 PWs) bands (ev): -21.3084 -21.3084 -21.2750 -21.2750 -18.9192 -18.9192 -18.8980 -18.8980 -14.4090 -14.4090 -14.3545 -14.3545 -12.1425 -12.1425 -12.1181 -12.1181 -10.3404 -10.3404 -10.2967 -10.2967 -10.2724 -10.2724 -10.2149 -10.2149 -8.8410 -8.8410 -8.8276 -8.8276 -6.9508 -6.9508 -6.5614 -6.5614 -5.2263 -5.2263 -5.1974 -5.1974 -3.4666 -3.4666 -3.2065 -3.2065 -1.9868 -1.9868 -1.9613 -1.9613 -1.9148 -1.9148 -1.7330 -1.7330 1.5906 1.5906 1.9514 1.9514 2.7751 2.7751 2.8297 2.8297 4.1501 4.1501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2437 0.2138 ( 12432 PWs) bands (ev): -21.3084 -21.3084 -21.2750 -21.2750 -18.9193 -18.9193 -18.8981 -18.8981 -14.4089 -14.4089 -14.3544 -14.3544 -12.1411 -12.1411 -12.1168 -12.1168 -10.3399 -10.3399 -10.2969 -10.2969 -10.2727 -10.2727 -10.2145 -10.2145 -8.8455 -8.8455 -8.8314 -8.8314 -6.9506 -6.9506 -6.5613 -6.5613 -5.2259 -5.2259 -5.1969 -5.1969 -3.4690 -3.4690 -3.2081 -3.2081 -1.9867 -1.9865 -1.9636 -1.9633 -1.9214 -1.9211 -1.7377 -1.7375 1.9001 1.9005 2.0984 2.0985 2.6132 2.6140 2.8413 2.8418 3.5933 3.5946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 12460 PWs) bands (ev): -21.3205 -21.3204 -21.2542 -21.2542 -18.9286 -18.9286 -18.8864 -18.8864 -14.5189 -14.5187 -14.3844 -14.3842 -12.1441 -12.1441 -12.1079 -12.1079 -10.3256 -10.3256 -10.2720 -10.2720 -10.2080 -10.2079 -9.9546 -9.9545 -8.8485 -8.8485 -8.8226 -8.8226 -7.1222 -7.1205 -6.3597 -6.3579 -5.5524 -5.5458 -5.3318 -5.3287 -3.5752 -3.5750 -3.0674 -3.0672 -2.2466 -2.2398 -1.9025 -1.9010 -1.6189 -1.6103 -1.5685 -1.5622 1.5457 1.5458 2.0137 2.0156 2.8251 2.8258 3.4379 3.4408 3.9374 3.9406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2138 ( 12450 PWs) bands (ev): -21.3204 -21.3204 -21.2542 -21.2542 -18.9288 -18.9288 -18.8865 -18.8865 -14.5188 -14.5186 -14.3842 -14.3841 -12.1426 -12.1426 -12.1066 -12.1066 -10.3258 -10.3258 -10.2723 -10.2723 -10.2076 -10.2074 -9.9542 -9.9540 -8.8533 -8.8533 -8.8261 -8.8261 -7.1220 -7.1203 -6.3597 -6.3578 -5.5520 -5.5454 -5.3314 -5.3284 -3.5777 -3.5775 -3.0678 -3.0677 -2.2461 -2.2392 -1.9129 -1.9113 -1.6189 -1.6101 -1.5711 -1.5645 1.8357 1.8361 2.0487 2.0506 2.8430 2.8445 3.2199 3.2201 3.7588 3.7607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2437-0.0000 ( 12442 PWs) bands (ev): -21.3041 -21.3041 -21.2710 -21.2709 -18.9181 -18.9181 -18.8970 -18.8970 -14.4856 -14.4855 -14.4184 -14.4183 -12.1356 -12.1356 -12.1175 -12.1175 -10.3120 -10.3120 -10.2853 -10.2852 -10.1465 -10.1465 -10.0201 -10.0200 -8.8423 -8.8423 -8.8293 -8.8293 -6.9465 -6.9448 -6.5671 -6.5653 -5.4981 -5.4925 -5.3883 -5.3845 -3.4600 -3.4598 -3.2089 -3.2087 -2.0729 -2.0671 -1.8160 -1.8121 -1.7538 -1.7455 -1.6463 -1.6436 1.7371 1.7372 2.0032 2.0045 2.6523 2.6540 2.9385 2.9408 4.0087 4.0109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2437 0.2138 ( 12432 PWs) bands (ev): -21.3041 -21.3040 -21.2709 -21.2709 -18.9183 -18.9183 -18.8972 -18.8972 -14.4855 -14.4854 -14.4183 -14.4181 -12.1341 -12.1341 -12.1162 -12.1161 -10.3123 -10.3122 -10.2855 -10.2855 -10.1461 -10.1460 -10.0197 -10.0196 -8.8467 -8.8467 -8.8331 -8.8331 -6.9462 -6.9445 -6.5669 -6.5652 -5.4977 -5.4921 -5.3879 -5.3841 -3.4623 -3.4621 -3.2103 -3.2101 -2.0726 -2.0667 -1.8232 -1.8195 -1.7540 -1.7458 -1.6505 -1.6476 2.0202 2.0212 2.1259 2.1279 2.5660 2.5678 2.9689 2.9699 3.6405 3.6410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 12444 PWs) bands (ev): -21.3131 -21.3131 -21.2479 -21.2479 -18.9268 -18.9268 -18.8850 -18.8850 -14.6389 -14.6388 -14.4755 -14.4754 -12.1294 -12.1294 -12.1115 -12.1115 -10.3514 -10.3514 -10.2911 -10.2911 -9.8645 -9.8643 -9.6243 -9.6243 -8.8500 -8.8500 -8.8255 -8.8255 -7.1329 -7.1315 -6.4032 -6.4015 -5.9343 -5.9302 -5.6307 -5.6283 -3.5589 -3.5587 -3.0866 -3.0865 -2.4104 -2.4074 -1.6371 -1.6365 -1.4845 -1.4835 -1.3077 -1.3069 1.9635 1.9637 2.1543 2.1569 2.5130 2.5142 2.9772 2.9781 3.8719 3.8721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2138 ( 12446 PWs) bands (ev): -21.3131 -21.3131 -21.2478 -21.2478 -18.9269 -18.9269 -18.8851 -18.8851 -14.6388 -14.6387 -14.4754 -14.4753 -12.1279 -12.1279 -12.1102 -12.1102 -10.3517 -10.3517 -10.2914 -10.2914 -9.8639 -9.8638 -9.6239 -9.6238 -8.8548 -8.8548 -8.8289 -8.8289 -7.1326 -7.1312 -6.4031 -6.4014 -5.9340 -5.9298 -5.6305 -5.6282 -3.5611 -3.5610 -3.0872 -3.0871 -2.4098 -2.4068 -1.6435 -1.6429 -1.4872 -1.4863 -1.3072 -1.3064 2.1705 2.1722 2.2511 2.2518 2.5247 2.5260 3.1978 3.1987 3.4493 3.4496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2437-0.0000 ( 12450 PWs) bands (ev): -21.2970 -21.2970 -21.2644 -21.2644 -18.9164 -18.9164 -18.8955 -18.8955 -14.5988 -14.5987 -14.5171 -14.5170 -12.1261 -12.1261 -12.1170 -12.1170 -10.3362 -10.3362 -10.3061 -10.3061 -9.8028 -9.8027 -9.6829 -9.6828 -8.8442 -8.8442 -8.8319 -8.8319 -6.9664 -6.9650 -6.6030 -6.6015 -5.8665 -5.8630 -5.7167 -5.7140 -3.4479 -3.4478 -3.2128 -3.2127 -2.1350 -2.1322 -1.6118 -1.6089 -1.5763 -1.5686 -1.5170 -1.5135 2.0711 2.0714 2.1731 2.1743 2.5927 2.5935 3.0528 3.0540 3.4716 3.4719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2437 0.2138 ( 12438 PWs) bands (ev): -21.2970 -21.2970 -21.2644 -21.2643 -18.9165 -18.9165 -18.8956 -18.8956 -14.5987 -14.5986 -14.5170 -14.5169 -12.1246 -12.1246 -12.1157 -12.1157 -10.3365 -10.3365 -10.3064 -10.3064 -9.8023 -9.8023 -9.6824 -9.6824 -8.8486 -8.8486 -8.8356 -8.8356 -6.9662 -6.9648 -6.6029 -6.6013 -5.8662 -5.8626 -5.7164 -5.7137 -3.4500 -3.4499 -3.2141 -3.2140 -2.1345 -2.1318 -1.6148 -1.6118 -1.5785 -1.5704 -1.5203 -1.5167 2.2134 2.2150 2.3185 2.3193 2.6229 2.6245 3.2823 3.2838 3.4684 3.4692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2437-0.0000 ( 12442 PWs) bands (ev): -21.3041 -21.3041 -21.2710 -21.2709 -18.9181 -18.9181 -18.8970 -18.8970 -14.4856 -14.4855 -14.4184 -14.4183 -12.1356 -12.1356 -12.1175 -12.1175 -10.3120 -10.3120 -10.2853 -10.2852 -10.1465 -10.1465 -10.0201 -10.0200 -8.8423 -8.8423 -8.8293 -8.8293 -6.9465 -6.9448 -6.5671 -6.5653 -5.4981 -5.4925 -5.3883 -5.3845 -3.4600 -3.4598 -3.2089 -3.2087 -2.0729 -2.0671 -1.8160 -1.8121 -1.7538 -1.7455 -1.6463 -1.6436 1.7371 1.7372 2.0032 2.0045 2.6524 2.6541 2.9385 2.9408 4.0087 4.0110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2437-0.2138 ( 12432 PWs) bands (ev): -21.3041 -21.3040 -21.2709 -21.2709 -18.9183 -18.9183 -18.8972 -18.8972 -14.4855 -14.4854 -14.4183 -14.4181 -12.1341 -12.1341 -12.1162 -12.1161 -10.3123 -10.3122 -10.2855 -10.2855 -10.1461 -10.1460 -10.0197 -10.0196 -8.8467 -8.8467 -8.8331 -8.8331 -6.9462 -6.9445 -6.5669 -6.5652 -5.4977 -5.4921 -5.3879 -5.3841 -3.4623 -3.4621 -3.2103 -3.2101 -2.0726 -2.0667 -1.8232 -1.8195 -1.7540 -1.7458 -1.6505 -1.6476 2.0202 2.0213 2.1259 2.1278 2.5660 2.5678 2.9689 2.9699 3.6405 3.6410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2437 0.0000 ( 12450 PWs) bands (ev): -21.2970 -21.2970 -21.2644 -21.2644 -18.9164 -18.9164 -18.8955 -18.8955 -14.5988 -14.5987 -14.5171 -14.5170 -12.1261 -12.1261 -12.1170 -12.1170 -10.3362 -10.3362 -10.3061 -10.3061 -9.8028 -9.8027 -9.6829 -9.6828 -8.8442 -8.8442 -8.8319 -8.8319 -6.9664 -6.9650 -6.6030 -6.6015 -5.8665 -5.8630 -5.7167 -5.7140 -3.4479 -3.4478 -3.2128 -3.2127 -2.1350 -2.1322 -1.6118 -1.6089 -1.5763 -1.5686 -1.5170 -1.5135 2.0711 2.0715 2.1730 2.1742 2.5927 2.5935 3.0529 3.0540 3.4715 3.4719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2437-0.2138 ( 12438 PWs) bands (ev): -21.2970 -21.2970 -21.2644 -21.2643 -18.9165 -18.9165 -18.8956 -18.8956 -14.5987 -14.5986 -14.5170 -14.5169 -12.1246 -12.1246 -12.1157 -12.1157 -10.3365 -10.3365 -10.3064 -10.3064 -9.8023 -9.8023 -9.6824 -9.6824 -8.8486 -8.8486 -8.8356 -8.8356 -6.9662 -6.9648 -6.6029 -6.6013 -5.8662 -5.8626 -5.7164 -5.7137 -3.4500 -3.4499 -3.2141 -3.2140 -2.1345 -2.1318 -1.6148 -1.6118 -1.5785 -1.5704 -1.5203 -1.5167 2.2133 2.2150 2.3185 2.3193 2.6229 2.6245 3.2823 3.2838 3.4684 3.4691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.9862 ev ! total energy = -158.09688986 Ry Harris-Foulkes estimate = -158.09688986 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -275.59078891 Ry hartree contribution = 148.66806615 Ry xc contribution = -48.21204728 Ry ewald contribution = 17.03788018 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file H4CSN2.save init_run : 5.34s CPU 2.90s WALL ( 1 calls) electrons : 104.92s CPU 59.46s WALL ( 1 calls) Called by init_run: wfcinit : 3.77s CPU 1.97s WALL ( 1 calls) potinit : 0.42s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 87.55s CPU 49.99s WALL ( 9 calls) sum_band : 14.49s CPU 7.75s WALL ( 9 calls) v_of_rho : 0.31s CPU 0.16s WALL ( 10 calls) v_h : 0.04s CPU 0.02s WALL ( 10 calls) v_xc : 0.26s CPU 0.14s WALL ( 10 calls) newd : 2.28s CPU 1.40s WALL ( 10 calls) mix_rho : 0.29s CPU 0.15s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.12s WALL ( 304 calls) cegterg : 85.84s CPU 49.10s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.44s CPU 0.70s WALL ( 144 calls) addusdens : 1.26s CPU 0.80s WALL ( 9 calls) Called by *egterg: h_psi : 55.60s CPU 30.61s WALL ( 644 calls) s_psi : 2.13s CPU 1.08s WALL ( 644 calls) g_psi : 0.07s CPU 0.03s WALL ( 484 calls) cdiaghg : 23.26s CPU 14.56s WALL ( 628 calls) cegterg:over : 3.30s CPU 1.85s WALL ( 484 calls) cegterg:upda : 2.09s CPU 1.17s WALL ( 484 calls) cegterg:last : 0.42s CPU 0.32s WALL ( 144 calls) cdiaghg:chol : 0.82s CPU 0.52s WALL ( 628 calls) cdiaghg:inve : 0.40s CPU 0.30s WALL ( 628 calls) cdiaghg:para : 1.63s CPU 1.01s WALL ( 1256 calls) Called by h_psi: h_psi:vloc : 50.38s CPU 27.77s WALL ( 644 calls) h_psi:vnl : 5.14s CPU 2.79s WALL ( 644 calls) add_vuspsi : 2.47s CPU 1.37s WALL ( 644 calls) General routines calbec : 3.57s CPU 1.89s WALL ( 788 calls) fft : 1.15s CPU 0.59s WALL ( 294 calls) ffts : 0.13s CPU 0.06s WALL ( 76 calls) fftw : 58.28s CPU 31.96s WALL ( 113488 calls) interpolate : 0.35s CPU 0.19s WALL ( 76 calls) Parallel routines fft_scatter : 49.70s CPU 27.01s WALL ( 113858 calls) PWSCF : 1m55.94s CPU 1m 8.99s WALL This run was terminated on: 22:19:28 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=