Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:56:58 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 36 processors 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 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 111 111 29 4663 4663 652 Max 112 112 30 4668 4668 657 Sum 4021 4021 1075 167967 167967 23589 bravais-lattice index = 14 lattice parameter (alat) = 11.8858 a.u. unit-cell volume = 1187.3380 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 11.885838 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 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 Br 7.00 79.90400 Br( 1.00) Li 3.00 6.94100 Li( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found 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 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 167967 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.95 Mb ( 1196, 52) NL pseudopotentials 1.28 Mb ( 598, 140) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 4668) G-vector shells 0.01 Mb ( 907) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.80 Mb ( 1196, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.22 Mb ( 140, 2, 52) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 43.97227, renormalised to 44.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 42.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 14.9 secs total energy = -196.19287789 Ry Harris-Foulkes estimate = -200.32453590 Ry estimated scf accuracy < 5.01069620 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 23.5 secs total energy = -195.50109975 Ry Harris-Foulkes estimate = -200.17544721 Ry estimated scf accuracy < 10.28068084 Ry iteration # 3 ecut= 103.00 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 31.2 secs total energy = -198.52470468 Ry Harris-Foulkes estimate = -198.60421836 Ry estimated scf accuracy < 0.56717565 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 1.1 total cpu time spent up to now is 37.1 secs total energy = -198.41229922 Ry Harris-Foulkes estimate = -198.52999620 Ry estimated scf accuracy < 0.38075185 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-04, avg # of iterations = 2.0 total cpu time spent up to now is 43.5 secs total energy = -198.38863641 Ry Harris-Foulkes estimate = -198.43480517 Ry estimated scf accuracy < 0.08908415 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 3.9 total cpu time spent up to now is 51.4 secs total energy = -198.40840958 Ry Harris-Foulkes estimate = -198.40857858 Ry estimated scf accuracy < 0.00195173 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-06, avg # of iterations = 6.8 total cpu time spent up to now is 60.7 secs total energy = -198.40816719 Ry Harris-Foulkes estimate = -198.40871679 Ry estimated scf accuracy < 0.00114598 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.2 total cpu time spent up to now is 67.7 secs total energy = -198.40834657 Ry Harris-Foulkes estimate = -198.40834438 Ry estimated scf accuracy < 0.00001000 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-08, avg # of iterations = 3.0 total cpu time spent up to now is 75.9 secs total energy = -198.40833976 Ry Harris-Foulkes estimate = -198.40835013 Ry estimated scf accuracy < 0.00001813 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-08, avg # of iterations = 3.0 total cpu time spent up to now is 84.0 secs total energy = -198.40834434 Ry Harris-Foulkes estimate = -198.40834535 Ry estimated scf accuracy < 0.00000195 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-09, avg # of iterations = 2.0 total cpu time spent up to now is 90.9 secs total energy = -198.40834483 Ry Harris-Foulkes estimate = -198.40834486 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 97.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20875 PWs) bands (ev): -43.5303 -43.5303 -42.7270 -42.7270 -42.7270 -42.7270 -42.7270 -42.7270 -42.3383 -42.3383 -42.3383 -42.3383 -11.6554 -11.6554 -11.4260 -11.4260 -10.7125 -10.7125 -9.8571 -9.8571 -0.5391 -0.5391 -0.5012 -0.5012 -0.2868 -0.2868 -0.2868 -0.2868 -0.1622 -0.1622 -0.1622 -0.1622 0.5007 0.5007 0.7581 0.7581 0.7581 0.7581 0.9649 0.9649 1.3951 1.3951 1.3951 1.3951 4.6393 4.6393 7.4115 7.4115 7.4115 7.4115 7.7131 7.7131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 20896 PWs) bands (ev): -43.5303 -43.5303 -42.7271 -42.7271 -42.7270 -42.7270 -42.7270 -42.7270 -42.3384 -42.3384 -42.3384 -42.3384 -11.6257 -11.6257 -11.4421 -11.4421 -10.7301 -10.7301 -9.8601 -9.8601 -0.6032 -0.6032 -0.4750 -0.4750 -0.3336 -0.3336 -0.3060 -0.3060 -0.1789 -0.1789 -0.1021 -0.1021 0.6030 0.6030 0.6957 0.6957 0.7891 0.7891 1.0396 1.0396 1.2886 1.2886 1.4182 1.4182 5.1480 5.1480 7.1226 7.1226 7.2273 7.2273 7.2674 7.2674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 21008 PWs) bands (ev): -43.5303 -43.5303 -42.7271 -42.7271 -42.7271 -42.7271 -42.7270 -42.7270 -42.3384 -42.3384 -42.3384 -42.3384 -11.5573 -11.5573 -11.4863 -11.4863 -10.7612 -10.7612 -9.8648 -9.8648 -0.5841 -0.5841 -0.4934 -0.4934 -0.3858 -0.3858 -0.3376 -0.3376 -0.1949 -0.1949 0.0287 0.0287 0.3344 0.3344 0.6862 0.6862 0.8002 0.8002 1.1597 1.1597 1.4285 1.4285 1.4914 1.4914 6.1081 6.1081 6.7590 6.7590 7.2182 7.2183 7.2778 7.2778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 20896 PWs) bands (ev): -43.5303 -43.5303 -42.7271 -42.7271 -42.7270 -42.7270 -42.7270 -42.7270 -42.3384 -42.3384 -42.3384 -42.3384 -11.6257 -11.6257 -11.4421 -11.4421 -10.7301 -10.7301 -9.8601 -9.8601 -0.6032 -0.6032 -0.4750 -0.4750 -0.3336 -0.3336 -0.3060 -0.3060 -0.1789 -0.1789 -0.1021 -0.1021 0.6030 0.6030 0.6957 0.6957 0.7891 0.7891 1.0396 1.0396 1.2886 1.2886 1.4182 1.4182 5.1480 5.1480 7.1226 7.1226 7.2273 7.2273 7.2674 7.2674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 20951 PWs) bands (ev): -43.5303 -43.5303 -42.7271 -42.7271 -42.7271 -42.7271 -42.7271 -42.7271 -42.3384 -42.3384 -42.3384 -42.3384 -11.6174 -11.6174 -11.4452 -11.4452 -10.7368 -10.7368 -9.8607 -9.8607 -0.6978 -0.6978 -0.4980 -0.4980 -0.4445 -0.4445 -0.2124 -0.2124 -0.1525 -0.1525 0.0445 0.0445 0.5116 0.5116 0.7954 0.7954 0.8836 0.8836 0.9502 0.9502 1.2746 1.2746 1.4097 1.4097 5.2960 5.2960 6.9807 6.9807 7.1443 7.1443 7.3870 7.3872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 20943 PWs) bands (ev): -43.5302 -43.5302 -42.7271 -42.7271 -42.7271 -42.7271 -42.7270 -42.7270 -42.3384 -42.3384 -42.3384 -42.3384 -11.5666 -11.5666 -11.4733 -11.4733 -10.7656 -10.7656 -9.8641 -9.8641 -0.7728 -0.7728 -0.6201 -0.6201 -0.5202 -0.5202 -0.0991 -0.0991 0.1262 0.1262 0.1946 0.1946 0.2356 0.2356 0.5486 0.5486 0.7830 0.7830 1.1578 1.1578 1.4329 1.4329 1.5471 1.5471 5.9810 5.9810 6.5064 6.5064 6.8644 6.8644 7.2038 7.2038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 20974 PWs) bands (ev): -43.5302 -43.5302 -42.7271 -42.7271 -42.7271 -42.7271 -42.7270 -42.7270 -42.3384 -42.3384 -42.3384 -42.3384 -11.5249 -11.5249 -11.5058 -11.5058 -10.7773 -10.7773 -9.8655 -9.8655 -0.7081 -0.7081 -0.6844 -0.6844 -0.4001 -0.4001 -0.2579 -0.2579 0.0143 0.0143 0.1328 0.1328 0.3990 0.3990 0.5498 0.5498 0.7219 0.7219 1.2694 1.2694 1.4468 1.4468 1.5841 1.5841 6.1694 6.1694 6.4926 6.4926 6.9374 6.9374 7.2873 7.2873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 20921 PWs) bands (ev): -43.5303 -43.5303 -42.7271 -42.7271 -42.7271 -42.7271 -42.7270 -42.7270 -42.3384 -42.3384 -42.3384 -42.3384 -11.5849 -11.5849 -11.4645 -11.4645 -10.7537 -10.7537 -9.8632 -9.8632 -0.7183 -0.7183 -0.5563 -0.5563 -0.4506 -0.4506 -0.1051 -0.1051 -0.0129 -0.0129 0.0863 0.0863 0.2726 0.2726 0.4756 0.4756 0.8764 0.8764 1.1732 1.1732 1.3773 1.3773 1.5243 1.5243 5.6704 5.6704 6.7967 6.7967 6.9312 6.9312 7.2579 7.5179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 21008 PWs) bands (ev): -43.5303 -43.5303 -42.7271 -42.7271 -42.7271 -42.7271 -42.7270 -42.7270 -42.3384 -42.3384 -42.3384 -42.3384 -11.5573 -11.5573 -11.4863 -11.4863 -10.7612 -10.7612 -9.8648 -9.8648 -0.5841 -0.5841 -0.4934 -0.4934 -0.3858 -0.3858 -0.3376 -0.3376 -0.1949 -0.1949 0.0287 0.0287 0.3344 0.3344 0.6862 0.6862 0.8002 0.8002 1.1597 1.1597 1.4285 1.4285 1.4914 1.4914 6.1081 6.1081 6.7590 6.7590 7.2181 7.2181 7.2778 7.2778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 20943 PWs) bands (ev): -43.5302 -43.5302 -42.7271 -42.7271 -42.7271 -42.7271 -42.7270 -42.7270 -42.3384 -42.3384 -42.3384 -42.3384 -11.5666 -11.5666 -11.4733 -11.4733 -10.7656 -10.7656 -9.8641 -9.8641 -0.7728 -0.7728 -0.6201 -0.6201 -0.5202 -0.5202 -0.0991 -0.0991 0.1262 0.1262 0.1946 0.1946 0.2356 0.2356 0.5486 0.5486 0.7830 0.7830 1.1578 1.1578 1.4329 1.4329 1.5471 1.5471 5.9810 5.9810 6.5064 6.5064 6.8644 6.8644 7.2038 7.2038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 20943 PWs) bands (ev): -43.5302 -43.5302 -42.7271 -42.7271 -42.7271 -42.7271 -42.7271 -42.7271 -42.3384 -42.3384 -42.3384 -42.3384 -11.5494 -11.5494 -11.4758 -11.4758 -10.7841 -10.7841 -9.8645 -9.8645 -0.9390 -0.9390 -0.7990 -0.7990 -0.4610 -0.4610 0.0738 0.0738 0.1621 0.1621 0.2081 0.2081 0.5495 0.5495 0.6014 0.6014 0.7527 0.7527 0.7865 0.7865 1.5786 1.5786 1.6798 1.6798 5.9379 5.9379 6.3835 6.3835 6.6949 6.6949 7.1854 7.1854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 20995 PWs) bands (ev): -43.5302 -43.5302 -42.7271 -42.7271 -42.7271 -42.7271 -42.7271 -42.7271 -42.3384 -42.3384 -42.3384 -42.3384 -11.5263 -11.5263 -11.4926 -11.4926 -10.7920 -10.7920 -9.8653 -9.8653 -0.8915 -0.8915 -0.7510 -0.7510 -0.5760 -0.5760 -0.0543 -0.0543 0.2407 0.2407 0.3102 0.3102 0.4218 0.4218 0.5044 0.5044 0.7039 0.7039 1.1245 1.1245 1.5215 1.5215 1.6689 1.6689 5.8695 5.8695 6.6035 6.6035 6.7048 6.7048 7.1872 7.1872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 20974 PWs) bands (ev): -43.5302 -43.5302 -42.7271 -42.7271 -42.7271 -42.7271 -42.7270 -42.7270 -42.3384 -42.3384 -42.3384 -42.3384 -11.5249 -11.5249 -11.5058 -11.5058 -10.7773 -10.7773 -9.8655 -9.8655 -0.7081 -0.7081 -0.6844 -0.6844 -0.4001 -0.4001 -0.2579 -0.2579 0.0143 0.0143 0.1328 0.1328 0.3990 0.3990 0.5498 0.5498 0.7219 0.7219 1.2694 1.2694 1.4468 1.4468 1.5841 1.5841 6.1694 6.1694 6.4926 6.4926 6.9374 6.9374 7.2873 7.2873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 20943 PWs) bands (ev): -43.5302 -43.5302 -42.7271 -42.7271 -42.7271 -42.7271 -42.7270 -42.7270 -42.3384 -42.3384 -42.3384 -42.3384 -11.5666 -11.5666 -11.4733 -11.4733 -10.7656 -10.7656 -9.8641 -9.8641 -0.7728 -0.7728 -0.6201 -0.6201 -0.5202 -0.5202 -0.0991 -0.0991 0.1262 0.1262 0.1946 0.1946 0.2356 0.2356 0.5486 0.5486 0.7830 0.7830 1.1578 1.1578 1.4329 1.4329 1.5471 1.5471 5.9810 5.9810 6.5064 6.5064 6.8644 6.8644 7.2038 7.2038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 20921 PWs) bands (ev): -43.5303 -43.5303 -42.7271 -42.7271 -42.7271 -42.7271 -42.7270 -42.7270 -42.3384 -42.3384 -42.3384 -42.3384 -11.5849 -11.5849 -11.4645 -11.4645 -10.7537 -10.7537 -9.8632 -9.8632 -0.7183 -0.7183 -0.5563 -0.5563 -0.4506 -0.4506 -0.1051 -0.1051 -0.0129 -0.0129 0.0863 0.0863 0.2726 0.2726 0.4756 0.4756 0.8764 0.8764 1.1732 1.1732 1.3773 1.3773 1.5243 1.5243 5.6704 5.6704 6.7967 6.7967 6.9312 6.9312 7.2579 7.5179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 20963 PWs) bands (ev): -43.5302 -43.5302 -42.7271 -42.7271 -42.7271 -42.7271 -42.7271 -42.7271 -42.3384 -42.3384 -42.3384 -42.3384 -11.5281 -11.5281 -11.4953 -11.4953 -10.7865 -10.7865 -9.8654 -9.8654 -0.8346 -0.8346 -0.6622 -0.6622 -0.5634 -0.5634 -0.2301 -0.2301 0.1728 0.1728 0.3032 0.3032 0.4511 0.4511 0.5382 0.5382 0.6910 0.6910 1.2228 1.2228 1.4811 1.4811 1.5850 1.5850 6.1915 6.1915 6.2493 6.2493 6.8367 6.8367 7.2623 7.2623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 20974 PWs) bands (ev): -43.5302 -43.5302 -42.7271 -42.7271 -42.7271 -42.7271 -42.7270 -42.7270 -42.3384 -42.3384 -42.3384 -42.3384 -11.5249 -11.5249 -11.5058 -11.5058 -10.7773 -10.7773 -9.8655 -9.8655 -0.7081 -0.7081 -0.6844 -0.6844 -0.4001 -0.4001 -0.2579 -0.2579 0.0143 0.0143 0.1328 0.1328 0.3990 0.3990 0.5498 0.5498 0.7219 0.7219 1.2694 1.2694 1.4468 1.4468 1.5841 1.5841 6.1694 6.1694 6.4926 6.4926 6.9374 6.9374 7.2873 7.2873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 20963 PWs) bands (ev): -43.5302 -43.5302 -42.7271 -42.7271 -42.7271 -42.7271 -42.7271 -42.7271 -42.3384 -42.3384 -42.3384 -42.3384 -11.5281 -11.5281 -11.4953 -11.4953 -10.7865 -10.7865 -9.8654 -9.8654 -0.8346 -0.8346 -0.6622 -0.6622 -0.5634 -0.5634 -0.2301 -0.2301 0.1728 0.1728 0.3032 0.3032 0.4511 0.4511 0.5382 0.5382 0.6910 0.6910 1.2228 1.2228 1.4811 1.4811 1.5850 1.5850 6.1915 6.1915 6.2493 6.2493 6.8367 6.8367 7.2623 7.2623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 20995 PWs) bands (ev): -43.5302 -43.5302 -42.7271 -42.7271 -42.7271 -42.7271 -42.7271 -42.7271 -42.3384 -42.3384 -42.3384 -42.3384 -11.5263 -11.5263 -11.4926 -11.4926 -10.7920 -10.7920 -9.8653 -9.8653 -0.8915 -0.8915 -0.7510 -0.7510 -0.5760 -0.5760 -0.0543 -0.0543 0.2407 0.2407 0.3102 0.3102 0.4218 0.4218 0.5044 0.5044 0.7039 0.7039 1.1245 1.1245 1.5215 1.5215 1.6689 1.6689 5.8695 5.8695 6.6035 6.6035 6.7048 6.7048 7.1872 7.1872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.9311 ev ! total energy = -198.40834484 Ry Harris-Foulkes estimate = -198.40834484 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -119.05721530 Ry hartree contribution = 67.22213783 Ry xc contribution = -55.31625537 Ry ewald contribution = -91.25701201 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Li6Br3N.save init_run : 4.53s CPU 4.74s WALL ( 1 calls) electrons : 90.29s CPU 92.07s WALL ( 1 calls) Called by init_run: wfcinit : 4.03s CPU 4.15s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 76.83s CPU 78.19s WALL ( 12 calls) sum_band : 12.81s CPU 12.87s WALL ( 12 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.14s CPU 0.15s WALL ( 13 calls) newd : 0.36s CPU 0.37s WALL ( 13 calls) mix_rho : 0.13s CPU 0.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.42s WALL ( 475 calls) cegterg : 74.10s CPU 74.57s WALL ( 228 calls) Called by sum_band: sum_band:bec : 0.20s CPU 0.19s WALL ( 228 calls) addusdens : 0.37s CPU 0.37s WALL ( 12 calls) Called by *egterg: h_psi : 61.56s CPU 61.98s WALL ( 975 calls) s_psi : 1.66s CPU 1.73s WALL ( 975 calls) g_psi : 0.14s CPU 0.14s WALL ( 728 calls) cdiaghg : 5.31s CPU 5.31s WALL ( 956 calls) cegterg:over : 2.48s CPU 2.45s WALL ( 728 calls) cegterg:upda : 2.58s CPU 2.65s WALL ( 728 calls) cegterg:last : 0.78s CPU 0.82s WALL ( 228 calls) cdiaghg:chol : 0.30s CPU 0.32s WALL ( 956 calls) cdiaghg:inve : 0.20s CPU 0.19s WALL ( 956 calls) cdiaghg:para : 0.32s CPU 0.31s WALL ( 1912 calls) Called by h_psi: h_psi:vloc : 57.36s CPU 57.81s WALL ( 975 calls) h_psi:vnl : 3.99s CPU 3.94s WALL ( 975 calls) add_vuspsi : 1.70s CPU 1.70s WALL ( 975 calls) General routines calbec : 3.07s CPU 2.98s WALL ( 1203 calls) fft : 0.18s CPU 0.19s WALL ( 243 calls) fftw : 63.95s CPU 64.35s WALL ( 151604 calls) Parallel routines fft_scatter : 16.40s CPU 16.45s WALL ( 151847 calls) PWSCF : 1m38.63s CPU 1m45.23s WALL This run was terminated on: 15:58:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=