Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 2: 1:48 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 72 processors 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 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 44 11 6315 2544 349 Max 82 45 12 6320 2589 358 Sum 5851 3213 857 454899 184855 25549 bravais-lattice index = 14 lattice parameter (alat) = 12.5478 a.u. unit-cell volume = 4683.4833 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 44.0000 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)= 12.547781 celldm(2)= 1.454819 celldm(3)= 1.629518 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 1.454819 0.000000 ) a(3) = ( 0.000000 0.000000 1.629518 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.687371 -0.000000 ) b(3) = ( 0.000000 0.000000 0.613678 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 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 I 7.00 126.90450 I( 1.00) N 5.00 14.00670 N( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7274096 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8147590 ) 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 ) ( 0.7274096 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8147590 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7274096 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8147590 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7274096 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8147590 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2045595), wk = 0.0740741 k( 3) = ( 0.0000000 0.2291235 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2291235 0.2045595), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2045595), wk = 0.1481481 k( 7) = ( 0.3333333 0.2291235 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2291235 0.2045595), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 454899 G-vectors FFT dimensions: ( 72, 108, 120) Smooth grid: 184855 G-vectors FFT dimensions: ( 54, 80, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 646, 124) NL pseudopotentials 2.29 Mb ( 323, 464) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.05 Mb ( 6317) G-vector shells 0.02 Mb ( 3199) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.89 Mb ( 646, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.76 Mb ( 464, 2, 124) Arrays for rho mixing 1.90 Mb ( 15552, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 103.99902, renormalised to 104.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 55.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 11.3 secs total energy = -471.00860500 Ry Harris-Foulkes estimate = -480.69725419 Ry estimated scf accuracy < 11.48574156 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 20.4 secs total energy = -478.16002601 Ry Harris-Foulkes estimate = -503.50157583 Ry estimated scf accuracy < 77.44482323 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 27.7 secs total energy = -480.60585905 Ry Harris-Foulkes estimate = -483.32215593 Ry estimated scf accuracy < 25.03706976 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 34.7 secs total energy = -480.76408689 Ry Harris-Foulkes estimate = -480.78224218 Ry estimated scf accuracy < 10.43700095 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 41.2 secs total energy = -480.66873124 Ry Harris-Foulkes estimate = -480.80397191 Ry estimated scf accuracy < 8.45487476 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-03, avg # of iterations = 3.6 total cpu time spent up to now is 47.7 secs total energy = -480.64352533 Ry Harris-Foulkes estimate = -480.71153248 Ry estimated scf accuracy < 5.04801543 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-03, avg # of iterations = 3.9 total cpu time spent up to now is 54.2 secs total energy = -480.66294062 Ry Harris-Foulkes estimate = -480.66794170 Ry estimated scf accuracy < 4.09901676 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-03, avg # of iterations = 2.5 total cpu time spent up to now is 60.4 secs total energy = -480.61191518 Ry Harris-Foulkes estimate = -480.67324588 Ry estimated scf accuracy < 3.88129164 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-03, avg # of iterations = 1.0 total cpu time spent up to now is 66.2 secs total energy = -480.53764707 Ry Harris-Foulkes estimate = -480.61803689 Ry estimated scf accuracy < 3.34940634 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 1.4 total cpu time spent up to now is 72.0 secs total energy = -478.63410977 Ry Harris-Foulkes estimate = -480.54331029 Ry estimated scf accuracy < 2.87337666 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 5.0 total cpu time spent up to now is 81.8 secs total energy = -481.72934307 Ry Harris-Foulkes estimate = -485.85482019 Ry estimated scf accuracy < 32.00708408 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 2.0 total cpu time spent up to now is 88.2 secs total energy = -479.84315977 Ry Harris-Foulkes estimate = -482.14435169 Ry estimated scf accuracy < 19.73471557 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 2.0 total cpu time spent up to now is 94.3 secs total energy = -480.42244042 Ry Harris-Foulkes estimate = -480.32294547 Ry estimated scf accuracy < 1.19299974 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 1.0 total cpu time spent up to now is 100.1 secs total energy = -479.82293730 Ry Harris-Foulkes estimate = -480.51919272 Ry estimated scf accuracy < 6.64733735 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 1.0 total cpu time spent up to now is 105.9 secs total energy = -480.25082021 Ry Harris-Foulkes estimate = -480.33618970 Ry estimated scf accuracy < 0.90186815 Ry iteration # 16 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-04, avg # of iterations = 1.0 total cpu time spent up to now is 111.6 secs total energy = -480.26157569 Ry Harris-Foulkes estimate = -480.28461852 Ry estimated scf accuracy < 0.13655091 Ry iteration # 17 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 118.0 secs total energy = -479.99940767 Ry Harris-Foulkes estimate = -480.35090039 Ry estimated scf accuracy < 2.66496660 Ry iteration # 18 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 124.3 secs total energy = -480.13098628 Ry Harris-Foulkes estimate = -480.34803117 Ry estimated scf accuracy < 1.15638092 Ry iteration # 19 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 131.0 secs total energy = -480.25249401 Ry Harris-Foulkes estimate = -480.32909894 Ry estimated scf accuracy < 2.23731277 Ry iteration # 20 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 1.0 total cpu time spent up to now is 136.7 secs total energy = -480.24227528 Ry Harris-Foulkes estimate = -480.27461070 Ry estimated scf accuracy < 0.37765773 Ry iteration # 21 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 1.0 total cpu time spent up to now is 142.5 secs total energy = -480.26067634 Ry Harris-Foulkes estimate = -480.26121693 Ry estimated scf accuracy < 0.01484246 Ry iteration # 22 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 1.0 total cpu time spent up to now is 148.3 secs total energy = -480.26057427 Ry Harris-Foulkes estimate = -480.26097922 Ry estimated scf accuracy < 0.00506950 Ry iteration # 23 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-06, avg # of iterations = 1.0 total cpu time spent up to now is 154.1 secs total energy = -480.26081895 Ry Harris-Foulkes estimate = -480.26085313 Ry estimated scf accuracy < 0.00016308 Ry iteration # 24 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 4.6 total cpu time spent up to now is 162.6 secs total energy = -480.26089225 Ry Harris-Foulkes estimate = -480.26090752 Ry estimated scf accuracy < 0.00057603 Ry iteration # 25 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 1.0 total cpu time spent up to now is 168.4 secs total energy = -480.26087506 Ry Harris-Foulkes estimate = -480.26089515 Ry estimated scf accuracy < 0.00034787 Ry iteration # 26 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 1.0 total cpu time spent up to now is 174.2 secs total energy = -480.26088125 Ry Harris-Foulkes estimate = -480.26088457 Ry estimated scf accuracy < 0.00002248 Ry iteration # 27 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-08, avg # of iterations = 1.0 total cpu time spent up to now is 179.9 secs total energy = -480.26088289 Ry Harris-Foulkes estimate = -480.26088296 Ry estimated scf accuracy < 0.00000172 Ry iteration # 28 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 1.1 total cpu time spent up to now is 185.7 secs total energy = -480.26088282 Ry Harris-Foulkes estimate = -480.26088297 Ry estimated scf accuracy < 0.00000119 Ry iteration # 29 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 1.0 total cpu time spent up to now is 191.5 secs total energy = -480.26088289 Ry Harris-Foulkes estimate = -480.26088289 Ry estimated scf accuracy < 0.00000001 Ry iteration # 30 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-11, avg # of iterations = 4.4 total cpu time spent up to now is 202.4 secs total energy = -480.26088290 Ry Harris-Foulkes estimate = -480.26088291 Ry estimated scf accuracy < 0.00000003 Ry iteration # 31 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-11, avg # of iterations = 2.0 total cpu time spent up to now is 208.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23111 PWs) bands (ev): -12.1578 -12.1578 -11.9879 -11.9879 -11.9181 -11.9181 -11.8455 -11.8455 -10.9144 -10.9144 -10.8813 -10.8813 -10.8164 -10.8164 -10.7933 -10.7933 -10.6505 -10.6505 -10.6071 -10.6071 -10.5783 -10.5783 -10.4984 -10.4984 -10.0614 -10.0614 -10.0564 -10.0564 -9.9739 -9.9739 -9.9673 -9.9673 -3.3712 -3.3712 -3.2909 -3.2909 -3.0875 -3.0875 -3.0582 -3.0582 -2.1553 -2.1553 -1.9347 -1.9347 -1.4972 -1.4972 -1.4371 -1.4371 -1.4303 -1.4303 -1.2819 -1.2819 -1.1950 -1.1950 -1.0399 -1.0399 -1.0159 -1.0159 -0.9527 -0.9527 -0.6864 -0.6864 -0.6537 -0.6537 -0.4591 -0.4591 -0.4383 -0.4383 -0.3550 -0.3550 -0.3099 -0.3099 -0.2104 -0.2104 -0.1030 -0.1030 -0.0130 -0.0130 -0.0018 -0.0018 0.1251 0.1251 0.1753 0.1753 0.2060 0.2060 0.2959 0.2959 0.5067 0.5067 0.5788 0.5788 0.6626 0.6626 0.6978 0.6978 0.7751 0.7751 0.7825 0.7825 0.8302 0.8302 0.8968 0.8968 0.9640 0.9640 1.0810 1.0810 1.1127 1.1127 1.1430 1.1430 1.1847 1.1847 1.2411 1.2411 1.2529 1.2529 1.3104 1.3104 2.6376 2.6376 2.7692 2.7692 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9725 0.9725 0.2031 0.2031 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 0.0000 0.0000 k = 0.0000 0.0000 0.2046 ( 23103 PWs) bands (ev): -12.1206 -12.1206 -12.0367 -12.0367 -11.8997 -11.8997 -11.8629 -11.8629 -10.9399 -10.9399 -10.8933 -10.8933 -10.7844 -10.7844 -10.7401 -10.7401 -10.6468 -10.6468 -10.6381 -10.6381 -10.5503 -10.5503 -10.5221 -10.5221 -10.0500 -10.0500 -10.0320 -10.0320 -10.0069 -10.0069 -9.9865 -9.9865 -3.2878 -3.2878 -3.2303 -3.2303 -3.1486 -3.1486 -3.1046 -3.1046 -2.0906 -2.0906 -1.9676 -1.9676 -1.5945 -1.5945 -1.5368 -1.5368 -1.4515 -1.4515 -1.4137 -1.4137 -1.2118 -1.2118 -1.0633 -1.0633 -0.8591 -0.8591 -0.8293 -0.8293 -0.7481 -0.7481 -0.7234 -0.7234 -0.5291 -0.5291 -0.4667 -0.4667 -0.3565 -0.3565 -0.1748 -0.1748 -0.1398 -0.1398 -0.0006 -0.0006 0.0234 0.0234 0.0715 0.0715 0.0970 0.0970 0.1486 0.1486 0.1839 0.1839 0.2563 0.2563 0.5170 0.5170 0.5944 0.5944 0.6405 0.6405 0.7087 0.7087 0.8368 0.8368 0.8668 0.8668 0.9366 0.9366 0.9634 0.9634 1.0166 1.0166 1.0412 1.0412 1.0891 1.0891 1.1240 1.1240 1.1593 1.1593 1.1776 1.1776 1.2170 1.2170 1.2782 1.2782 2.6033 2.6033 2.6844 2.6844 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9969 0.9969 0.6557 0.6557 0.2096 0.2096 0.0053 0.0053 0.0009 0.0009 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 0.2291-0.0000 ( 23122 PWs) bands (ev): -12.1235 -12.1235 -12.0444 -12.0444 -11.8865 -11.8865 -11.8561 -11.8561 -10.9298 -10.9298 -10.9269 -10.9269 -10.7832 -10.7832 -10.7737 -10.7737 -10.6333 -10.6333 -10.5816 -10.5816 -10.5763 -10.5763 -10.5310 -10.5310 -10.0445 -10.0445 -10.0418 -10.0418 -9.9915 -9.9915 -9.9838 -9.9838 -3.3514 -3.3514 -3.3047 -3.3047 -3.0637 -3.0637 -3.0508 -3.0508 -2.0768 -2.0768 -1.9508 -1.9508 -1.5698 -1.5698 -1.5528 -1.5528 -1.3952 -1.3952 -1.3516 -1.3516 -1.1848 -1.1848 -1.1119 -1.1119 -0.9644 -0.9644 -0.9239 -0.9239 -0.7957 -0.7957 -0.7056 -0.7056 -0.4679 -0.4679 -0.3988 -0.3988 -0.3650 -0.3650 -0.2617 -0.2617 -0.2025 -0.2025 -0.1125 -0.1125 -0.0272 -0.0272 0.0807 0.0807 0.1330 0.1330 0.2018 0.2018 0.2919 0.2919 0.3613 0.3613 0.5444 0.5444 0.5576 0.5576 0.6452 0.6452 0.6959 0.6959 0.8080 0.8080 0.8730 0.8730 0.9096 0.9096 0.9606 0.9606 0.9986 0.9986 1.0459 1.0459 1.0830 1.0830 1.1213 1.1213 1.1650 1.1650 1.2006 1.2006 1.2432 1.2432 1.2608 1.2608 2.5915 2.5915 2.6507 2.6507 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.9328 0.9328 0.2467 0.2467 0.0196 0.0196 0.0006 0.0006 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 0.2291 0.2046 ( 23071 PWs) bands (ev): -12.0966 -12.0966 -12.0530 -12.0530 -11.8960 -11.8960 -11.8759 -11.8759 -10.9441 -10.9441 -10.9228 -10.9228 -10.7720 -10.7720 -10.7536 -10.7536 -10.6300 -10.6300 -10.6114 -10.6114 -10.5414 -10.5414 -10.5276 -10.5276 -10.0392 -10.0392 -10.0313 -10.0313 -10.0132 -10.0132 -10.0014 -10.0014 -3.2808 -3.2808 -3.2485 -3.2485 -3.1386 -3.1386 -3.1176 -3.1176 -2.0467 -2.0467 -1.9846 -1.9846 -1.5762 -1.5762 -1.4843 -1.4843 -1.4037 -1.4037 -1.3275 -1.3275 -1.2361 -1.2361 -1.1980 -1.1980 -0.9579 -0.9579 -0.9069 -0.9069 -0.7938 -0.7938 -0.7155 -0.7155 -0.4729 -0.4729 -0.3592 -0.3592 -0.2828 -0.2828 -0.2182 -0.2182 -0.1255 -0.1255 -0.0454 -0.0454 -0.0219 -0.0219 0.0544 0.0544 0.0933 0.0933 0.1710 0.1710 0.2094 0.2094 0.2905 0.2905 0.5327 0.5327 0.6078 0.6078 0.6492 0.6492 0.7140 0.7140 0.7887 0.7887 0.8120 0.8120 0.9114 0.9114 0.9674 0.9674 1.0164 1.0164 1.0372 1.0372 1.0583 1.0583 1.1180 1.1180 1.1509 1.1509 1.1836 1.1836 1.2086 1.2086 1.2489 1.2489 2.6571 2.6571 2.7254 2.7254 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9236 0.9236 0.1656 0.1656 0.0054 0.0054 0.0012 0.0012 0.0002 0.0002 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 = 0.3333-0.0000-0.0000 ( 23070 PWs) bands (ev): -12.0957 -12.0957 -11.9752 -11.9752 -11.9499 -11.9499 -11.8784 -11.8784 -10.8730 -10.8730 -10.8504 -10.8504 -10.7896 -10.7896 -10.7855 -10.7855 -10.6430 -10.6430 -10.6412 -10.6412 -10.6228 -10.6228 -10.5569 -10.5569 -10.0634 -10.0634 -10.0608 -10.0608 -9.9739 -9.9739 -9.9708 -9.9708 -3.3671 -3.3671 -3.3289 -3.3289 -3.1038 -3.1038 -3.0896 -3.0896 -1.9636 -1.9636 -1.9271 -1.9271 -1.8000 -1.8000 -1.7079 -1.7079 -1.2896 -1.2896 -1.2477 -1.2477 -1.2103 -1.2103 -1.1721 -1.1721 -1.0070 -1.0070 -0.8626 -0.8626 -0.5985 -0.5985 -0.5240 -0.5240 -0.4423 -0.4423 -0.3981 -0.3981 -0.2656 -0.2656 -0.2276 -0.2276 -0.1559 -0.1559 -0.0934 -0.0934 -0.0153 -0.0153 0.0336 0.0336 0.1026 0.1026 0.2245 0.2245 0.2571 0.2571 0.3830 0.3830 0.4401 0.4401 0.5497 0.5497 0.7110 0.7110 0.7258 0.7258 0.7945 0.7945 0.8082 0.8082 0.8518 0.8518 0.8917 0.8917 0.9224 0.9224 0.9733 0.9733 0.9899 0.9899 1.0507 1.0507 1.2144 1.2144 1.2454 1.2454 1.3149 1.3149 1.3299 1.3299 2.6857 2.6857 2.7418 2.7418 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9809 0.9809 0.8442 0.8442 0.1138 0.1138 0.0365 0.0365 0.0004 0.0004 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 = 0.3333-0.0000 0.2046 ( 23079 PWs) bands (ev): -12.0630 -12.0630 -11.9908 -11.9908 -11.9520 -11.9520 -11.9035 -11.9035 -10.8866 -10.8866 -10.8469 -10.8469 -10.7951 -10.7951 -10.7656 -10.7656 -10.6481 -10.6481 -10.6338 -10.6338 -10.5907 -10.5907 -10.5672 -10.5672 -10.0497 -10.0497 -10.0404 -10.0404 -10.0050 -10.0050 -9.9947 -9.9947 -3.2848 -3.2848 -3.2572 -3.2572 -3.1520 -3.1520 -3.1277 -3.1277 -2.0058 -2.0058 -1.9638 -1.9638 -1.8811 -1.8811 -1.8034 -1.8034 -1.3640 -1.3640 -1.3288 -1.3288 -1.0999 -1.0999 -1.0537 -1.0537 -0.9787 -0.9787 -0.8578 -0.8578 -0.6677 -0.6677 -0.6090 -0.6090 -0.4015 -0.4015 -0.3476 -0.3476 -0.2331 -0.2331 -0.1869 -0.1869 -0.0968 -0.0968 -0.0306 -0.0306 0.0185 0.0185 0.0870 0.0870 0.1082 0.1082 0.1999 0.1999 0.2678 0.2678 0.3834 0.3834 0.4796 0.4796 0.5897 0.5897 0.6244 0.6244 0.7211 0.7211 0.8249 0.8249 0.8514 0.8514 0.8962 0.8962 0.9091 0.9091 0.9547 0.9547 0.9817 0.9817 0.9972 0.9972 1.0537 1.0537 1.1510 1.1510 1.2135 1.2135 1.2510 1.2510 1.2922 1.2922 2.6611 2.6611 2.7358 2.7358 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9990 0.9990 0.9738 0.9738 0.9348 0.9348 0.3355 0.3355 0.0645 0.0645 0.0217 0.0217 0.0003 0.0003 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 = 0.3333 0.2291-0.0000 ( 23094 PWs) bands (ev): -12.0716 -12.0716 -12.0178 -12.0178 -11.9188 -11.9188 -11.8896 -11.8896 -10.8982 -10.8982 -10.8973 -10.8973 -10.7666 -10.7666 -10.7511 -10.7511 -10.6441 -10.6441 -10.6165 -10.6165 -10.6091 -10.6091 -10.5778 -10.5778 -10.0454 -10.0454 -10.0437 -10.0437 -9.9937 -9.9937 -9.9896 -9.9896 -3.3549 -3.3549 -3.3281 -3.3281 -3.0685 -3.0685 -3.0564 -3.0564 -2.0300 -2.0300 -1.9209 -1.9209 -1.8649 -1.8649 -1.7405 -1.7405 -1.3873 -1.3873 -1.3098 -1.3098 -1.1642 -1.1642 -1.0924 -1.0924 -0.8801 -0.8801 -0.8433 -0.8433 -0.6613 -0.6613 -0.5777 -0.5777 -0.4840 -0.4840 -0.4453 -0.4453 -0.2913 -0.2913 -0.2172 -0.2172 -0.1717 -0.1717 -0.1124 -0.1124 -0.0189 -0.0189 0.0743 0.0743 0.1083 0.1083 0.1541 0.1541 0.3064 0.3064 0.3946 0.3946 0.5554 0.5554 0.6276 0.6276 0.7119 0.7119 0.7571 0.7571 0.8518 0.8518 0.8783 0.8783 0.8940 0.8940 0.9285 0.9285 0.9605 0.9605 0.9831 0.9831 1.0436 1.0436 1.0736 1.0736 1.1202 1.1202 1.1621 1.1621 1.2743 1.2743 1.2893 1.2893 2.6471 2.6471 2.6757 2.6757 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9928 0.9928 0.9776 0.9776 0.7758 0.7758 0.2467 0.2467 0.0588 0.0588 0.0007 0.0007 0.0001 0.0001 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 = 0.3333 0.2291 0.2046 ( 23076 PWs) bands (ev): -12.0459 -12.0459 -12.0112 -12.0112 -11.9360 -11.9360 -11.9133 -11.9133 -10.8981 -10.8981 -10.8817 -10.8817 -10.7875 -10.7875 -10.7769 -10.7769 -10.6290 -10.6290 -10.6142 -10.6142 -10.5773 -10.5773 -10.5639 -10.5639 -10.0396 -10.0396 -10.0355 -10.0355 -10.0139 -10.0139 -10.0079 -10.0079 -3.2894 -3.2894 -3.2713 -3.2713 -3.1462 -3.1462 -3.1346 -3.1346 -1.9854 -1.9854 -1.9227 -1.9227 -1.8279 -1.8279 -1.7168 -1.7168 -1.3661 -1.3661 -1.3099 -1.3099 -1.1736 -1.1736 -1.1080 -1.1080 -0.9787 -0.9787 -0.8870 -0.8870 -0.6847 -0.6847 -0.6632 -0.6632 -0.4606 -0.4606 -0.3991 -0.3991 -0.2992 -0.2992 -0.2268 -0.2268 -0.1438 -0.1438 -0.0657 -0.0657 0.0563 0.0563 0.0818 0.0818 0.1428 0.1428 0.2102 0.2102 0.2876 0.2876 0.3805 0.3805 0.6089 0.6089 0.6547 0.6547 0.7044 0.7044 0.7574 0.7574 0.8404 0.8404 0.8586 0.8586 0.8713 0.8713 0.9030 0.9030 0.9529 0.9529 0.9688 0.9688 1.0057 1.0057 1.0365 1.0365 1.1185 1.1185 1.1755 1.1755 1.2408 1.2408 1.2586 1.2586 2.7065 2.7065 2.7466 2.7466 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9983 0.9983 0.9957 0.9957 0.9575 0.9575 0.3648 0.3648 0.1514 0.1514 0.0117 0.0117 0.0012 0.0012 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 0.9454 ev ! total energy = -480.26088291 Ry Harris-Foulkes estimate = -480.26088291 Ry estimated scf accuracy < 5.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -39.08094848 Ry hartree contribution = 56.99050740 Ry xc contribution = -208.69759409 Ry ewald contribution = -289.47044410 Ry smearing contrib. (-TS) = -0.00240363 Ry convergence has been achieved in 31 iterations Writing output data file I3N.save init_run : 3.35s CPU 3.51s WALL ( 1 calls) electrons : 197.98s CPU 203.35s WALL ( 1 calls) Called by init_run: wfcinit : 2.61s CPU 2.66s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 160.05s CPU 161.50s WALL ( 31 calls) sum_band : 30.78s CPU 32.78s WALL ( 31 calls) v_of_rho : 0.50s CPU 0.51s WALL ( 32 calls) v_h : 0.06s CPU 0.04s WALL ( 32 calls) v_xc : 0.44s CPU 0.46s WALL ( 32 calls) newd : 5.99s CPU 7.91s WALL ( 32 calls) mix_rho : 0.47s CPU 0.47s WALL ( 31 calls) Called by c_bands: init_us_2 : 0.69s CPU 0.71s WALL ( 504 calls) cegterg : 149.65s CPU 151.02s WALL ( 248 calls) Called by sum_band: sum_band:bec : 3.78s CPU 3.75s WALL ( 248 calls) addusdens : 2.73s CPU 4.47s WALL ( 31 calls) Called by *egterg: h_psi : 104.18s CPU 105.41s WALL ( 812 calls) s_psi : 13.24s CPU 13.20s WALL ( 812 calls) g_psi : 0.15s CPU 0.16s WALL ( 556 calls) cdiaghg : 17.48s CPU 17.59s WALL ( 804 calls) cegterg:over : 5.48s CPU 5.48s WALL ( 556 calls) cegterg:upda : 4.12s CPU 4.03s WALL ( 556 calls) cegterg:last : 2.10s CPU 2.12s WALL ( 248 calls) cdiaghg:chol : 0.81s CPU 0.82s WALL ( 804 calls) cdiaghg:inve : 0.51s CPU 0.55s WALL ( 804 calls) cdiaghg:para : 1.12s CPU 1.18s WALL ( 1608 calls) Called by h_psi: h_psi:vloc : 82.56s CPU 83.81s WALL ( 812 calls) h_psi:vnl : 21.38s CPU 21.31s WALL ( 812 calls) add_vuspsi : 11.42s CPU 11.41s WALL ( 812 calls) General routines calbec : 14.23s CPU 14.21s WALL ( 1060 calls) fft : 1.23s CPU 1.28s WALL ( 976 calls) ffts : 0.18s CPU 0.19s WALL ( 252 calls) fftw : 95.34s CPU 96.61s WALL ( 337360 calls) interpolate : 0.48s CPU 0.52s WALL ( 252 calls) Parallel routines fft_scatter : 48.20s CPU 48.88s WALL ( 338588 calls) PWSCF : 3m26.31s CPU 3m33.36s WALL This run was terminated on: 2: 5:22 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=