Program PWSCF v.5.1.1 starts on 24Nov2015 at 19:40:21 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 150 41 12 9666 1387 212 Max 151 42 13 9673 1412 216 Sum 7245 2001 577 464125 67283 10251 bravais-lattice index = 14 lattice parameter (alat) = 11.9431 a.u. unit-cell volume = 1703.5220 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.943068 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 Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 C read from file: /home/autes/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. # 3 for N read from file: /home/autes/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 Cd 12.00 112.41100 Cd( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops. (no 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 [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 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) 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 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 464125 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 67283 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 356, 72) NL pseudopotentials 0.49 Mb ( 178, 180) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.07 Mb ( 9668) G-vector shells 0.01 Mb ( 1578) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 356, 288) Each subspace H/S matrix 1.27 Mb ( 288, 288) Each matrix 0.40 Mb ( 180, 2, 72) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 59.99208, renormalised to 60.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 40.5 secs per-process dynamical memory: 68.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 53.4 secs total energy = -331.88608828 Ry Harris-Foulkes estimate = -332.71439637 Ry estimated scf accuracy < 2.08115277 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 2.0 total cpu time spent up to now is 62.1 secs total energy = -331.84976774 Ry Harris-Foulkes estimate = -332.05422790 Ry estimated scf accuracy < 0.42403428 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.07E-04, avg # of iterations = 5.5 total cpu time spent up to now is 73.7 secs total energy = -331.91016462 Ry Harris-Foulkes estimate = -331.91940159 Ry estimated scf accuracy < 0.03565145 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.94E-05, avg # of iterations = 3.4 total cpu time spent up to now is 81.9 secs total energy = -331.90837684 Ry Harris-Foulkes estimate = -331.91204290 Ry estimated scf accuracy < 0.01145237 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-05, avg # of iterations = 3.5 total cpu time spent up to now is 90.2 secs total energy = -331.90927509 Ry Harris-Foulkes estimate = -331.90932613 Ry estimated scf accuracy < 0.00049443 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.24E-07, avg # of iterations = 5.3 total cpu time spent up to now is 104.0 secs total energy = -331.90943657 Ry Harris-Foulkes estimate = -331.90952417 Ry estimated scf accuracy < 0.00018119 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 3.0 total cpu time spent up to now is 114.7 secs total energy = -331.90949586 Ry Harris-Foulkes estimate = -331.90951326 Ry estimated scf accuracy < 0.00008303 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 2.1 total cpu time spent up to now is 122.6 secs total energy = -331.90951325 Ry Harris-Foulkes estimate = -331.90950852 Ry estimated scf accuracy < 0.00000638 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 3.8 total cpu time spent up to now is 133.5 secs total energy = -331.90951987 Ry Harris-Foulkes estimate = -331.90951670 Ry estimated scf accuracy < 0.00000200 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-09, avg # of iterations = 2.0 total cpu time spent up to now is 141.7 secs total energy = -331.90952211 Ry Harris-Foulkes estimate = -331.90952013 Ry estimated scf accuracy < 0.00000018 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-10, avg # of iterations = 3.0 total cpu time spent up to now is 151.3 secs total energy = -331.90952320 Ry Harris-Foulkes estimate = -331.90952216 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.64E-11, avg # of iterations = 3.2 total cpu time spent up to now is 160.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8385 PWs) bands (ev): -18.0050 -18.0050 -17.9602 -17.9602 -17.9590 -17.9590 -17.9590 -17.9590 -8.5164 -8.5164 -8.5164 -8.5164 -8.1936 -8.1936 -7.9413 -7.9413 -7.9413 -7.9413 -7.4758 -7.4758 -7.4064 -7.4064 -7.3990 -7.3990 -7.3990 -7.3990 -7.0227 -7.0227 -7.0227 -7.0227 -5.5815 -5.5815 -4.8864 -4.8864 -4.8864 -4.8864 -4.8313 -4.8313 -3.7554 -3.7554 -3.7554 -3.7554 -3.7023 -3.7023 -3.6949 -3.6949 -3.6949 -3.6949 -3.5043 -3.5043 -3.5043 -3.5043 -3.4796 -3.4796 -2.4626 -2.4626 -2.4262 -2.4262 -2.4262 -2.4262 4.2685 4.2685 4.2897 4.2897 4.2897 4.2897 4.4908 4.4908 5.2403 5.2403 5.2403 5.2403 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 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 0.2500 ( 8417 PWs) bands (ev): -17.9994 -17.9994 -17.9650 -17.9650 -17.9597 -17.9597 -17.9590 -17.9590 -8.5095 -8.5095 -8.5088 -8.5088 -8.2151 -8.2151 -8.0021 -8.0021 -7.9107 -7.9107 -7.5811 -7.5811 -7.3989 -7.3989 -7.3796 -7.3796 -7.2001 -7.2001 -7.0284 -7.0284 -6.9983 -6.9983 -5.8969 -5.8969 -4.8476 -4.8476 -4.8178 -4.8178 -4.5904 -4.5904 -3.8156 -3.8156 -3.7478 -3.7478 -3.7391 -3.7391 -3.7302 -3.7302 -3.7063 -3.7063 -3.5777 -3.5777 -3.5688 -3.5688 -3.4649 -3.4649 -2.5033 -2.5033 -2.3454 -2.3454 -2.3275 -2.3275 4.3290 4.3290 4.3433 4.3433 4.4236 4.4236 4.6655 4.6655 5.1525 5.1525 5.2946 5.2946 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 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 0.0000-0.5000 ( 8410 PWs) bands (ev): -17.9907 -17.9907 -17.9735 -17.9735 -17.9596 -17.9596 -17.9591 -17.9591 -8.5015 -8.5015 -8.5002 -8.5002 -8.2347 -8.2347 -8.0541 -8.0541 -7.8780 -7.8780 -7.6306 -7.6306 -7.3939 -7.3939 -7.3631 -7.3631 -7.1108 -7.1108 -7.0343 -7.0343 -6.8736 -6.8736 -6.1900 -6.1900 -4.8044 -4.8044 -4.7816 -4.7816 -4.3661 -4.3661 -3.8999 -3.8999 -3.8019 -3.8019 -3.7912 -3.7912 -3.7315 -3.7315 -3.7240 -3.7240 -3.6190 -3.6190 -3.6142 -3.6142 -3.4267 -3.4267 -2.5754 -2.5754 -2.2525 -2.2525 -2.2426 -2.2426 4.4014 4.4014 4.4052 4.4052 4.6432 4.6432 4.9260 4.9260 4.9301 4.9301 5.3637 5.3637 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 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 0.2500 0.2500 ( 8378 PWs) bands (ev): -17.9947 -17.9947 -17.9657 -17.9652 -17.9627 -17.9626 -17.9602 -17.9598 -8.5123 -8.5117 -8.4965 -8.4963 -8.2451 -8.2095 -8.0416 -7.9826 -7.9264 -7.8958 -7.6422 -7.5640 -7.4010 -7.3911 -7.3832 -7.3518 -7.1919 -7.0973 -7.0332 -7.0317 -6.9723 -6.9522 -6.0556 -6.0358 -4.8293 -4.8263 -4.8123 -4.7860 -4.4549 -4.4511 -3.9066 -3.9020 -3.8124 -3.8042 -3.7664 -3.7627 -3.6794 -3.6768 -3.6673 -3.6616 -3.6401 -3.6331 -3.5458 -3.5369 -3.5002 -3.4999 -2.5065 -2.5016 -2.3415 -2.3384 -2.2828 -2.2739 4.3446 4.3518 4.3934 4.4119 4.6158 4.6168 4.8150 4.8207 5.1491 5.1497 5.2189 5.2259 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 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 0.2500-0.5000 ( 8390 PWs) bands (ev): -17.9878 -17.9877 -17.9716 -17.9711 -17.9624 -17.9622 -17.9614 -17.9611 -8.5075 -8.5064 -8.4928 -8.4919 -8.2594 -8.2046 -8.0885 -8.0097 -7.9094 -7.8511 -7.6905 -7.5809 -7.3978 -7.3880 -7.3714 -7.3379 -7.1611 -7.0752 -7.0357 -7.0299 -6.8810 -6.8791 -6.2219 -6.1900 -4.7989 -4.7944 -4.7891 -4.7674 -4.3200 -4.3163 -3.9822 -3.9700 -3.8985 -3.8971 -3.7905 -3.7901 -3.6925 -3.6838 -3.6797 -3.6745 -3.5958 -3.5799 -3.5745 -3.5567 -3.4675 -3.4481 -2.5841 -2.5820 -2.2701 -2.2554 -2.2527 -2.2476 4.4020 4.4089 4.5052 4.5306 4.7539 4.7607 5.0219 5.0259 5.0899 5.1002 5.1531 5.1736 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 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 = 0.0000-0.5000-0.5000 ( 8396 PWs) bands (ev): -17.9838 -17.9838 -17.9670 -17.9670 -17.9660 -17.9660 -17.9657 -17.9657 -8.4997 -8.4997 -8.4987 -8.4987 -8.2320 -8.2320 -8.0514 -8.0514 -7.8804 -7.8804 -7.6316 -7.6316 -7.3862 -7.3862 -7.3660 -7.3660 -7.1079 -7.1079 -7.0369 -7.0369 -6.8851 -6.8851 -6.2207 -6.2207 -4.7961 -4.7961 -4.7763 -4.7763 -4.2125 -4.2125 -4.0403 -4.0403 -4.0229 -4.0229 -3.7886 -3.7886 -3.6321 -3.6321 -3.6304 -3.6304 -3.5640 -3.5640 -3.5526 -3.5526 -3.4935 -3.4935 -2.5910 -2.5910 -2.2685 -2.2685 -2.2607 -2.2607 4.4317 4.4317 4.7870 4.7870 4.7952 4.7952 4.8360 4.8360 5.3135 5.3135 5.3675 5.3675 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 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 = 0.2500 0.2500 0.2500 ( 8394 PWs) bands (ev): -17.9911 -17.9911 -17.9663 -17.9663 -17.9630 -17.9630 -17.9623 -17.9623 -8.5145 -8.5140 -8.4923 -8.4923 -8.2329 -8.2329 -7.9818 -7.9818 -7.9442 -7.9441 -7.5910 -7.5910 -7.3876 -7.3876 -7.3852 -7.3846 -7.1394 -7.1394 -7.0332 -7.0320 -6.9688 -6.9688 -6.0317 -6.0317 -4.8713 -4.8673 -4.8446 -4.8446 -4.3676 -4.3676 -3.8553 -3.8553 -3.8521 -3.8408 -3.8021 -3.8021 -3.6610 -3.6610 -3.6464 -3.6431 -3.6431 -3.6301 -3.5656 -3.5437 -3.5236 -3.5236 -2.4361 -2.4361 -2.3508 -2.3508 -2.3285 -2.3272 4.3030 4.3030 4.6825 4.6825 4.6890 4.6893 4.9025 4.9025 5.1273 5.1273 5.1469 5.1555 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 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 = 0.2500 0.2500-0.5000 ( 8404 PWs) bands (ev): -17.9860 -17.9859 -17.9702 -17.9695 -17.9644 -17.9637 -17.9626 -17.9625 -8.5115 -8.5108 -8.4951 -8.4949 -8.2439 -8.2076 -8.0434 -7.9832 -7.9264 -7.8956 -7.6453 -7.5640 -7.3993 -7.3878 -7.3770 -7.3472 -7.2045 -7.1019 -7.0325 -7.0296 -6.9818 -6.9585 -6.0397 -6.0205 -4.8928 -4.8880 -4.8404 -4.8226 -4.3884 -4.3868 -3.9160 -3.8859 -3.8706 -3.8590 -3.7722 -3.7686 -3.6731 -3.6620 -3.6377 -3.6291 -3.5976 -3.5730 -3.5415 -3.5414 -3.5280 -3.5056 -2.5154 -2.5110 -2.3430 -2.3410 -2.2903 -2.2833 4.3803 4.3868 4.7460 4.7503 4.7861 4.7907 5.0071 5.0148 5.0617 5.0698 5.2838 5.2928 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 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 = 0.2500-0.5000-0.5000 ( 8392 PWs) bands (ev): -17.9840 -17.9840 -17.9668 -17.9668 -17.9658 -17.9658 -17.9656 -17.9656 -8.5071 -8.5071 -8.5064 -8.5064 -8.2120 -8.2120 -8.0019 -8.0019 -7.9122 -7.9122 -7.5847 -7.5847 -7.3906 -7.3906 -7.3748 -7.3748 -7.2204 -7.2204 -7.0273 -7.0273 -6.9991 -6.9991 -5.8789 -5.8789 -4.9088 -4.9088 -4.8871 -4.8871 -4.5551 -4.5551 -3.8610 -3.8610 -3.8413 -3.8413 -3.6737 -3.6737 -3.6329 -3.6329 -3.6207 -3.6207 -3.6018 -3.6018 -3.5371 -3.5371 -3.5005 -3.5005 -2.5174 -2.5174 -2.3585 -2.3585 -2.3434 -2.3434 4.4859 4.4859 4.7542 4.7542 4.7688 4.7688 5.0105 5.0105 5.1819 5.1819 5.4768 5.4768 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 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 =-0.5000-0.5000-0.5000 ( 8480 PWs) bands (ev): -17.9842 -17.9842 -17.9668 -17.9668 -17.9656 -17.9656 -17.9656 -17.9656 -8.5139 -8.5139 -8.5139 -8.5139 -8.1904 -8.1904 -7.9423 -7.9423 -7.9423 -7.9423 -7.4779 -7.4779 -7.4465 -7.4465 -7.3861 -7.3861 -7.3861 -7.3861 -7.0180 -7.0180 -7.0180 -7.0180 -5.4465 -5.4465 -4.9963 -4.9963 -4.9963 -4.9963 -4.9585 -4.9585 -3.7012 -3.7012 -3.7012 -3.7012 -3.6520 -3.6520 -3.6267 -3.6267 -3.6195 -3.6195 -3.6195 -3.6195 -3.4875 -3.4875 -3.4875 -3.4875 -2.4734 -2.4734 -2.4425 -2.4425 -2.4425 -2.4425 4.7198 4.7198 4.7429 4.7429 4.7471 4.7471 4.7471 4.7471 5.3874 5.3874 5.3874 5.3874 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 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 -0.3800 ev ! total energy = -331.90952423 Ry Harris-Foulkes estimate = -331.90952321 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -251.14334623 Ry hartree contribution = 151.85462473 Ry xc contribution = -86.90683662 Ry ewald contribution = -145.71396611 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CdxCNx2.save init_run : 8.55s CPU 16.38s WALL ( 1 calls) electrons : 116.67s CPU 120.78s WALL ( 1 calls) Called by init_run: wfcinit : 2.93s CPU 4.10s WALL ( 1 calls) potinit : 0.58s CPU 2.04s WALL ( 1 calls) Called by electrons: c_bands : 77.23s CPU 78.20s WALL ( 12 calls) sum_band : 26.57s CPU 27.41s WALL ( 12 calls) v_of_rho : 0.85s CPU 1.72s WALL ( 13 calls) v_h : 0.07s CPU 0.08s WALL ( 13 calls) v_xc : 0.77s CPU 1.32s WALL ( 13 calls) newd : 11.27s CPU 11.58s WALL ( 13 calls) mix_rho : 0.90s CPU 1.92s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.18s WALL ( 250 calls) cegterg : 75.30s CPU 76.15s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.60s CPU 0.65s WALL ( 120 calls) addusdens : 5.29s CPU 5.34s WALL ( 12 calls) Called by *egterg: h_psi : 47.33s CPU 48.52s WALL ( 518 calls) s_psi : 3.40s CPU 3.44s WALL ( 518 calls) g_psi : 0.07s CPU 0.08s WALL ( 388 calls) cdiaghg : 15.43s CPU 15.79s WALL ( 508 calls) cegterg:over : 5.07s CPU 4.97s WALL ( 388 calls) cegterg:upda : 1.49s CPU 1.60s WALL ( 388 calls) cegterg:last : 0.71s CPU 0.75s WALL ( 121 calls) Called by h_psi: h_psi:vloc : 39.64s CPU 40.10s WALL ( 518 calls) h_psi:vnl : 7.61s CPU 8.30s WALL ( 518 calls) add_vuspsi : 2.75s CPU 2.94s WALL ( 518 calls) General routines calbec : 6.64s CPU 7.09s WALL ( 638 calls) fft : 1.87s CPU 3.14s WALL ( 387 calls) ffts : 0.10s CPU 0.09s WALL ( 100 calls) fftw : 41.24s CPU 41.40s WALL ( 113336 calls) interpolate : 0.62s CPU 0.63s WALL ( 100 calls) Parallel routines fft_scatter : 25.54s CPU 25.64s WALL ( 113823 calls) PWSCF : 2m12.49s CPU 2m50.79s WALL This run was terminated on: 19:43:10 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=