Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:57 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 38 10 2468 1064 158 Max 67 39 11 2473 1076 161 Sum 2409 1369 385 88951 38497 5743 bravais-lattice index = 14 lattice parameter (alat) = 9.7094 a.u. unit-cell volume = 915.3323 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 9.709412 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 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. # 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 88951 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 38497 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 282, 40) NL pseudopotentials 0.17 Mb ( 141, 80) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2471) G-vector shells 0.00 Mb ( 500) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 282, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.10 Mb ( 80, 2, 40) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 31.99986, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 1.3 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 2.9 secs total energy = -95.42073193 Ry Harris-Foulkes estimate = -96.53018197 Ry estimated scf accuracy < 1.64288966 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-03, avg # of iterations = 2.0 total cpu time spent up to now is 4.3 secs total energy = -95.78850373 Ry Harris-Foulkes estimate = -96.49255307 Ry estimated scf accuracy < 1.47497582 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-03, avg # of iterations = 2.0 total cpu time spent up to now is 5.6 secs total energy = -96.06987355 Ry Harris-Foulkes estimate = -96.07254740 Ry estimated scf accuracy < 0.01137101 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-05, avg # of iterations = 4.4 total cpu time spent up to now is 7.2 secs total energy = -96.07196208 Ry Harris-Foulkes estimate = -96.07218820 Ry estimated scf accuracy < 0.00056441 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 4.4 total cpu time spent up to now is 8.7 secs total energy = -96.07202884 Ry Harris-Foulkes estimate = -96.07202457 Ry estimated scf accuracy < 0.00002357 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 2.0 total cpu time spent up to now is 9.9 secs total energy = -96.07203027 Ry Harris-Foulkes estimate = -96.07203285 Ry estimated scf accuracy < 0.00000589 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 2.0 total cpu time spent up to now is 11.1 secs total energy = -96.07203098 Ry Harris-Foulkes estimate = -96.07203099 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 2.8 total cpu time spent up to now is 12.6 secs total energy = -96.07203099 Ry Harris-Foulkes estimate = -96.07203101 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 1.5 total cpu time spent up to now is 13.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -16.2781 -16.2781 -15.5006 -15.5006 -15.5006 -15.5006 -15.5006 -15.5006 -6.9192 -6.9192 -6.9159 -6.9159 -6.9159 -6.9159 -5.9120 -5.9120 -5.9120 -5.9120 -5.6344 -5.6344 -5.6311 -5.6311 -5.6311 -5.6311 -2.0887 -2.0887 -2.0818 -2.0818 -2.0818 -2.0818 -1.5550 -1.5550 2.0566 2.0566 4.7830 4.7830 4.7845 4.7845 4.7845 4.7845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 4841 PWs) bands (ev): -16.2145 -16.2145 -15.6144 -15.6144 -15.4939 -15.4939 -15.4660 -15.4660 -6.8935 -6.8908 -6.8815 -6.8804 -6.7854 -6.7830 -6.0215 -6.0188 -5.8727 -5.8718 -5.8232 -5.8215 -5.6799 -5.6780 -5.5560 -5.5534 -2.2580 -2.2529 -2.2327 -2.2319 -1.9521 -1.9485 -1.6155 -1.6153 2.5104 2.5104 4.8068 4.8078 5.1403 5.1405 5.1499 5.1508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 4837 PWs) bands (ev): -16.0425 -16.0425 -15.8162 -15.8161 -15.4787 -15.4787 -15.4656 -15.4656 -6.8065 -6.8039 -6.8022 -6.7990 -6.5283 -6.5249 -6.2585 -6.2546 -5.9520 -5.9503 -5.8472 -5.8438 -5.7569 -5.7538 -5.6241 -5.6213 -2.4139 -2.4113 -2.4040 -2.4000 -1.8539 -1.8516 -1.7443 -1.7432 3.5512 3.5514 4.5596 4.5601 5.8430 5.8433 5.9091 5.9097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 4819 PWs) bands (ev): -16.1555 -16.1555 -15.6412 -15.6412 -15.5312 -15.5312 -15.4667 -15.4667 -6.8839 -6.8821 -6.8368 -6.8345 -6.7183 -6.7151 -6.0772 -6.0738 -5.9614 -5.9579 -5.8261 -5.8213 -5.7465 -5.7432 -5.5064 -5.5029 -2.3577 -2.3569 -2.2919 -2.2877 -1.8911 -1.8870 -1.6582 -1.6579 2.8816 2.8817 4.9720 4.9734 5.3039 5.3048 5.4831 5.4842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 4824 PWs) bands (ev): -15.9970 -15.9970 -15.7942 -15.7942 -15.5231 -15.5231 -15.4898 -15.4898 -6.8357 -6.8336 -6.7790 -6.7778 -6.5690 -6.5667 -6.3035 -6.3011 -5.9891 -5.9871 -5.8431 -5.8406 -5.7264 -5.7238 -5.5756 -5.5721 -2.4473 -2.4468 -2.3889 -2.3862 -1.8257 -1.8232 -1.7462 -1.7455 3.7951 3.7956 4.7665 4.7674 5.8833 5.8844 6.1828 6.1847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 4817 PWs) bands (ev): -15.8815 -15.8815 -15.7782 -15.7782 -15.5928 -15.5928 -15.5537 -15.5537 -6.8304 -6.8277 -6.7961 -6.7943 -6.5898 -6.5879 -6.4621 -6.4608 -5.9423 -5.9393 -5.8371 -5.8350 -5.6663 -5.6635 -5.5807 -5.5769 -2.4466 -2.4460 -2.4100 -2.4079 -1.7809 -1.7790 -1.7539 -1.7534 4.4598 4.4606 5.2682 5.2689 5.4174 5.4177 6.0222 6.0239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 4836 PWs) bands (ev): -16.1010 -16.1010 -15.6537 -15.6537 -15.5580 -15.5580 -15.4846 -15.4846 -6.9066 -6.9064 -6.8074 -6.8058 -6.7091 -6.7063 -6.0717 -6.0689 -6.0636 -6.0633 -5.8910 -5.8898 -5.6766 -5.6760 -5.4622 -5.4589 -2.4268 -2.4262 -2.2936 -2.2899 -1.8487 -1.8447 -1.6910 -1.6909 3.1780 3.1781 5.0693 5.0703 5.5686 5.5693 5.6488 5.6488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 4838 PWs) bands (ev): -15.9560 -15.9560 -15.7746 -15.7746 -15.5534 -15.5534 -15.5175 -15.5175 -6.8943 -6.8933 -6.8352 -6.8341 -6.6191 -6.6172 -6.3710 -6.3696 -5.9827 -5.9800 -5.8513 -5.8484 -5.6113 -5.6083 -5.4915 -5.4882 -2.4427 -2.4415 -2.3590 -2.3562 -1.8016 -1.7988 -1.7535 -1.7523 3.9612 3.9616 4.9011 4.9018 5.7508 5.7513 6.1970 6.1983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 4816 PWs) bands (ev): -15.8520 -15.8520 -15.7593 -15.7593 -15.6101 -15.6101 -15.5757 -15.5757 -6.9228 -6.9215 -6.8879 -6.8867 -6.7334 -6.7319 -6.6177 -6.6166 -5.8023 -5.7995 -5.7056 -5.7034 -5.5687 -5.5662 -5.4826 -5.4794 -2.3819 -2.3809 -2.3302 -2.3281 -1.7831 -1.7810 -1.7716 -1.7706 4.4506 4.4512 5.1418 5.1424 5.2772 5.2778 5.6487 5.6502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 4788 PWs) bands (ev): -15.7789 -15.7789 -15.7260 -15.7260 -15.6519 -15.6519 -15.6255 -15.6255 -7.0052 -7.0047 -7.0019 -7.0010 -6.9147 -6.9133 -6.8572 -6.8562 -5.5872 -5.5845 -5.4943 -5.4938 -5.4906 -5.4872 -5.4033 -5.4004 -2.2171 -2.2156 -2.1771 -2.1750 -1.8381 -1.8368 -1.8274 -1.8253 4.5698 4.5700 4.9387 4.9395 5.0434 5.0436 5.0543 5.0552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2000 ( 4824 PWs) bands (ev): -15.9970 -15.9970 -15.7942 -15.7942 -15.5231 -15.5231 -15.4898 -15.4898 -6.8445 -6.8428 -6.8019 -6.7999 -6.5188 -6.5153 -6.2303 -6.2266 -6.0833 -6.0795 -5.9410 -5.9368 -5.6590 -5.6553 -5.5438 -5.5401 -2.4481 -2.4464 -2.3983 -2.3950 -1.8202 -1.8173 -1.7453 -1.7438 3.8006 3.8009 4.8058 4.8063 5.7635 5.7641 6.1797 6.1799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.5928 ev ! total energy = -96.07203099 Ry Harris-Foulkes estimate = -96.07203100 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -51.31050070 Ry hartree contribution = 35.23346659 Ry xc contribution = -30.74883575 Ry ewald contribution = -49.24616113 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file H3N.save init_run : 1.44s CPU 0.80s WALL ( 1 calls) electrons : 23.91s CPU 12.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.98s CPU 0.53s WALL ( 1 calls) potinit : 0.28s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 20.39s CPU 10.61s WALL ( 9 calls) sum_band : 3.06s CPU 1.59s WALL ( 9 calls) v_of_rho : 0.30s CPU 0.15s WALL ( 10 calls) v_h : 0.18s CPU 0.09s WALL ( 10 calls) v_xc : 0.12s CPU 0.06s WALL ( 10 calls) newd : 0.17s CPU 0.09s WALL ( 10 calls) mix_rho : 0.07s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.02s WALL ( 209 calls) cegterg : 20.13s CPU 10.47s WALL ( 99 calls) Called by sum_band: sum_band:bec : 0.11s CPU 0.06s WALL ( 99 calls) addusdens : 0.11s CPU 0.06s WALL ( 9 calls) Called by *egterg: h_psi : 14.69s CPU 7.72s WALL ( 374 calls) s_psi : 0.30s CPU 0.17s WALL ( 374 calls) g_psi : 0.00s CPU 0.01s WALL ( 264 calls) cdiaghg : 4.43s CPU 2.26s WALL ( 363 calls) cegterg:over : 0.58s CPU 0.27s WALL ( 264 calls) cegterg:upda : 0.43s CPU 0.22s WALL ( 264 calls) cegterg:last : 0.17s CPU 0.08s WALL ( 99 calls) cdiaghg:chol : 0.19s CPU 0.13s WALL ( 363 calls) cdiaghg:inve : 0.13s CPU 0.05s WALL ( 363 calls) cdiaghg:para : 0.24s CPU 0.12s WALL ( 726 calls) Called by h_psi: h_psi:vloc : 13.71s CPU 7.23s WALL ( 374 calls) h_psi:vnl : 0.95s CPU 0.48s WALL ( 374 calls) add_vuspsi : 0.41s CPU 0.21s WALL ( 374 calls) General routines calbec : 0.67s CPU 0.34s WALL ( 473 calls) fft : 0.28s CPU 0.14s WALL ( 294 calls) ffts : 0.07s CPU 0.04s WALL ( 76 calls) fftw : 15.34s CPU 8.02s WALL ( 52344 calls) interpolate : 0.12s CPU 0.07s WALL ( 76 calls) Parallel routines fft_scatter : 5.08s CPU 2.66s WALL ( 52714 calls) PWSCF : 26.67s CPU 14.59s WALL This run was terminated on: 4: 0:12 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=