Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 18 5 2621 1100 169 Max 34 19 6 2633 1125 180 Sum 1189 673 199 94523 40037 6283 bravais-lattice index = 14 lattice parameter (alat) = 7.2754 a.u. unit-cell volume = 947.4293 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.275445 celldm(2)= 1.000000 celldm(3)= 2.840779 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 2.840779 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.352016 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cu 11.00 63.54600 Cu( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops. (no 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4203896 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4203896 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4203896 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4203896 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4203896 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4203896 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 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 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1173387), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1173387), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1173387), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1173387), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1173387), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1173387), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1173387), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1173387), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 94523 G-vectors FFT dimensions: ( 45, 45, 120) Smooth grid: 40037 G-vectors FFT dimensions: ( 32, 32, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 268, 62) NL pseudopotentials 0.39 Mb ( 134, 192) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2623) G-vector shells 0.01 Mb ( 1232) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.01 Mb ( 268, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.36 Mb ( 192, 2, 62) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 51.99938, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 7.6 secs total energy = -352.47870419 Ry Harris-Foulkes estimate = -353.31511918 Ry estimated scf accuracy < 1.13425104 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-03, avg # of iterations = 5.1 total cpu time spent up to now is 12.1 secs total energy = -352.57798028 Ry Harris-Foulkes estimate = -353.36717788 Ry estimated scf accuracy < 1.66875759 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-03, avg # of iterations = 3.4 total cpu time spent up to now is 15.6 secs total energy = -352.93135125 Ry Harris-Foulkes estimate = -352.99461195 Ry estimated scf accuracy < 0.14203976 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-04, avg # of iterations = 2.5 total cpu time spent up to now is 18.8 secs total energy = -352.95710613 Ry Harris-Foulkes estimate = -352.97132711 Ry estimated scf accuracy < 0.03035113 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-05, avg # of iterations = 2.8 total cpu time spent up to now is 21.9 secs total energy = -352.96124456 Ry Harris-Foulkes estimate = -352.96791093 Ry estimated scf accuracy < 0.01867956 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-05, avg # of iterations = 2.1 total cpu time spent up to now is 24.7 secs total energy = -352.96478211 Ry Harris-Foulkes estimate = -352.96510296 Ry estimated scf accuracy < 0.00103339 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 4.6 total cpu time spent up to now is 28.3 secs total energy = -352.96496388 Ry Harris-Foulkes estimate = -352.96496864 Ry estimated scf accuracy < 0.00001682 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-08, avg # of iterations = 3.6 total cpu time spent up to now is 31.9 secs total energy = -352.96496996 Ry Harris-Foulkes estimate = -352.96497017 Ry estimated scf accuracy < 0.00000072 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 3.0 total cpu time spent up to now is 35.3 secs total energy = -352.96497018 Ry Harris-Foulkes estimate = -352.96497018 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 2.6 total cpu time spent up to now is 38.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4983 PWs) bands (ev): -15.4337 -15.4337 -15.4138 -15.4138 -11.1688 -11.1688 -11.0635 -11.0635 -4.8723 -4.8723 -4.0364 -4.0364 -3.2211 -3.2211 -2.3537 -2.3537 -1.3183 -1.3183 -1.3039 -1.3039 -1.2976 -1.2976 -1.2833 -1.2833 0.4895 0.4895 0.5127 0.5127 0.5707 0.5707 0.6074 0.6074 2.3285 2.3285 2.3575 2.3575 2.3948 2.3948 2.5028 2.5028 2.9987 2.9987 3.2338 3.2338 3.8750 3.8750 3.9664 3.9664 4.3908 4.3908 4.4370 4.4370 6.6097 6.6097 6.8044 6.8044 7.2778 7.2778 8.2646 8.2646 8.2960 8.2960 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 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 0.1173 ( 4982 PWs) bands (ev): -15.4288 -15.4288 -15.4188 -15.4188 -11.1430 -11.1430 -11.0903 -11.0903 -4.7235 -4.7235 -4.3423 -4.3423 -2.9071 -2.9071 -2.5101 -2.5101 -1.3132 -1.3132 -1.3029 -1.3029 -1.2989 -1.2989 -1.2886 -1.2886 0.5096 0.5096 0.5360 0.5360 0.5502 0.5502 0.5833 0.5833 2.3424 2.3424 2.3751 2.3751 2.3877 2.3877 2.4592 2.4592 3.0513 3.0513 3.1682 3.1682 4.0028 4.0028 4.0793 4.0793 4.2585 4.2585 4.3130 4.3130 6.7116 6.7116 6.7948 6.7948 7.4174 7.4174 7.9479 7.9479 8.4920 8.4921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4979 PWs) bands (ev): -15.4189 -15.4188 -15.4010 -15.4009 -11.1062 -11.1055 -11.0104 -11.0091 -4.7856 -4.7813 -3.9741 -3.9730 -3.2046 -3.2032 -2.3602 -2.3569 -1.5101 -1.5092 -1.4917 -1.4882 -1.3455 -1.3444 -1.3264 -1.3241 0.3345 0.3458 0.4010 0.4138 0.5240 0.5312 0.6101 0.6218 2.2711 2.3102 2.3170 2.3283 2.4102 2.4113 2.4816 2.4890 2.9985 3.0009 3.1804 3.2052 3.5020 3.5305 3.7426 3.7517 3.9485 3.9834 4.2627 4.2911 7.0045 7.0145 7.5194 7.5230 7.6998 7.7030 7.8866 7.8957 8.1533 8.1552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1173 ( 4984 PWs) bands (ev): -15.4144 -15.4144 -15.4055 -15.4054 -11.0827 -11.0818 -11.0347 -11.0336 -4.6418 -4.6380 -4.2726 -4.2700 -2.9000 -2.8994 -2.5156 -2.5130 -1.4996 -1.4991 -1.4907 -1.4881 -1.3402 -1.3400 -1.3310 -1.3296 0.3514 0.3571 0.3847 0.3911 0.5447 0.5530 0.5879 0.5984 2.2910 2.3234 2.3247 2.3381 2.3911 2.4085 2.4353 2.4489 3.0453 3.0519 3.1402 3.1567 3.6039 3.6375 3.8161 3.8478 3.8850 3.8969 4.1266 4.1518 7.2196 7.2288 7.4730 7.4756 7.7412 7.7446 8.0142 8.0169 8.2949 8.3001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 5016 PWs) bands (ev): -15.3850 -15.3850 -15.3723 -15.3722 -10.9570 -10.9561 -10.8864 -10.8846 -4.5530 -4.5455 -3.8492 -3.8480 -3.1435 -3.1381 -2.4068 -2.3988 -1.9571 -1.9552 -1.8949 -1.8926 -1.4210 -1.4199 -1.4048 -1.4022 -0.0612 -0.0526 0.0538 0.0623 0.5774 0.5880 0.6694 0.6842 2.1670 2.2664 2.2929 2.3167 2.3830 2.4299 2.4662 2.4985 2.8412 2.8924 2.9872 2.9902 3.1403 3.2230 3.2968 3.3124 3.3856 3.4051 3.9327 3.9737 7.1092 7.1107 7.3793 7.3822 7.9396 7.9415 8.3141 8.3220 8.4018 8.4061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1173 ( 4983 PWs) bands (ev): -15.3818 -15.3818 -15.3755 -15.3754 -10.9396 -10.9385 -10.9043 -10.9027 -4.4261 -4.4196 -4.1025 -4.0992 -2.8963 -2.8959 -2.5659 -2.5600 -1.9159 -1.9133 -1.8771 -1.8746 -1.4164 -1.4162 -1.4086 -1.4069 -0.0414 -0.0363 0.0176 0.0210 0.5994 0.6110 0.6454 0.6591 2.1924 2.2552 2.2809 2.3215 2.3621 2.4186 2.4332 2.4666 2.9342 2.9735 3.0178 3.0313 3.1028 3.1954 3.2178 3.2493 3.5073 3.5398 3.7850 3.8237 7.3405 7.3413 7.5448 7.5468 8.1114 8.1123 8.2143 8.2147 8.3972 8.4027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4978 PWs) bands (ev): -15.3569 -15.3568 -15.3499 -15.3499 -10.8256 -10.8253 -10.7856 -10.7846 -4.2823 -4.2759 -3.8397 -3.8353 -3.0074 -2.9995 -2.5359 -2.5267 -2.2767 -2.2752 -2.1983 -2.1970 -1.4793 -1.4787 -1.4660 -1.4648 -0.3947 -0.3929 -0.1908 -0.1893 0.6227 0.6285 0.7279 0.7345 2.2007 2.2786 2.3008 2.3533 2.3746 2.4511 2.4623 2.4973 2.5835 2.6210 2.6750 2.7410 3.0034 3.0197 3.0634 3.0895 3.1420 3.1634 3.6641 3.6865 6.8255 6.8281 7.3143 7.3188 7.8003 7.8011 8.3640 8.3750 8.5393 8.5473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1173 ( 4987 PWs) bands (ev): -15.3551 -15.3551 -15.3517 -15.3516 -10.8157 -10.8152 -10.7957 -10.7949 -4.1883 -4.1833 -3.9694 -3.9691 -2.9221 -2.9207 -2.7103 -2.7050 -2.1839 -2.1822 -2.1231 -2.1221 -1.4757 -1.4755 -1.4692 -1.4685 -0.3647 -0.3632 -0.2596 -0.2595 0.6470 0.6530 0.6995 0.7059 2.2138 2.2525 2.3049 2.3336 2.3776 2.4184 2.4619 2.4774 2.6183 2.6494 2.6610 2.7083 3.0420 3.0444 3.0909 3.0959 3.2373 3.2521 3.5142 3.5360 7.0660 7.0682 7.3749 7.3771 8.0830 8.0832 8.2719 8.2781 8.4785 8.4860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4978 PWs) bands (ev): -15.3945 -15.3944 -15.3802 -15.3801 -10.9998 -10.9989 -10.9213 -10.9196 -4.6244 -4.6175 -3.8785 -3.8784 -3.1651 -3.1612 -2.3858 -2.3792 -1.7891 -1.7856 -1.7750 -1.7746 -1.4270 -1.4261 -1.4191 -1.4172 0.1082 0.1202 0.1460 0.1550 0.5321 0.5415 0.6186 0.6338 2.2180 2.2291 2.2973 2.3494 2.3993 2.4050 2.4659 2.4934 2.9719 2.9898 3.0014 3.0151 3.2117 3.2666 3.4111 3.4304 3.4813 3.5223 3.9497 3.9962 7.2541 7.2704 7.4628 7.4720 7.8249 7.8295 8.3723 8.3808 8.5214 8.5248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1173 ( 4973 PWs) bands (ev): -15.3909 -15.3909 -15.3838 -15.3838 -10.9805 -10.9793 -10.9412 -10.9397 -4.4917 -4.4857 -4.1514 -4.1479 -2.8928 -2.8922 -2.5412 -2.5363 -1.7687 -1.7657 -1.7571 -1.7560 -1.4252 -1.4242 -1.4207 -1.4192 0.1124 0.1192 0.1317 0.1355 0.5530 0.5631 0.5963 0.6093 2.2322 2.2383 2.3104 2.3446 2.3684 2.3771 2.4413 2.4583 3.0218 3.0347 3.0693 3.0746 3.1987 3.2714 3.3763 3.4245 3.5366 3.5658 3.8117 3.8523 7.5069 7.5190 7.6328 7.6387 8.0716 8.0761 8.2363 8.2436 8.3429 8.3512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 4996 PWs) bands (ev): -15.3634 -15.3633 -15.3548 -15.3547 -10.8571 -10.8566 -10.8083 -10.8067 -4.3615 -4.3529 -3.8217 -3.8171 -3.0481 -3.0387 -2.4818 -2.4708 -2.1190 -2.1172 -2.0656 -2.0640 -1.5638 -1.5616 -1.5444 -1.5427 -0.1986 -0.1910 -0.0849 -0.0782 0.5160 0.5217 0.5883 0.5997 2.1610 2.2024 2.3154 2.3634 2.3894 2.4368 2.4596 2.4887 2.6399 2.6830 2.7715 2.8742 3.0022 3.0491 3.0651 3.1334 3.1645 3.2144 3.5782 3.6309 6.9926 7.0007 7.3693 7.3766 7.7296 7.7366 8.4973 8.5017 8.7704 8.7763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1173 ( 4983 PWs) bands (ev): -15.3612 -15.3612 -15.3569 -15.3569 -10.8450 -10.8442 -10.8206 -10.8193 -4.2555 -4.2485 -3.9963 -3.9946 -2.8953 -2.8941 -2.6397 -2.6326 -2.0588 -2.0566 -2.0204 -2.0188 -1.5562 -1.5546 -1.5464 -1.5451 -0.1843 -0.1794 -0.1256 -0.1231 0.5324 0.5392 0.5685 0.5780 2.1751 2.1988 2.3021 2.3217 2.3825 2.4074 2.4594 2.4753 2.7103 2.7451 2.7846 2.8392 3.0440 3.0641 3.0896 3.1145 3.2155 3.2527 3.4529 3.4988 7.2597 7.2637 7.5213 7.5256 7.9364 7.9408 8.2612 8.2637 8.4259 8.4304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 4990 PWs) bands (ev): -15.3487 -15.3487 -15.3441 -15.3441 -10.7866 -10.7866 -10.7598 -10.7594 -4.1722 -4.1687 -3.8758 -3.8732 -2.9124 -2.9082 -2.5891 -2.5851 -2.2562 -2.2556 -2.1851 -2.1847 -1.6288 -1.6265 -1.5977 -1.5975 -0.3465 -0.3432 -0.1623 -0.1623 0.5034 0.5099 0.5593 0.5657 2.1913 2.2377 2.2560 2.3214 2.4018 2.4299 2.4799 2.4831 2.5166 2.5230 2.6454 2.7157 2.8975 2.9340 3.0253 3.0506 3.1090 3.1604 3.4118 3.4573 6.8167 6.8236 7.4094 7.4163 7.5941 7.6021 8.5826 8.5879 8.7900 8.7932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1173 ( 5014 PWs) bands (ev): -15.3476 -15.3475 -15.3453 -15.3452 -10.7800 -10.7798 -10.7665 -10.7662 -4.1006 -4.0980 -3.9502 -3.9498 -2.8895 -2.8880 -2.7388 -2.7368 -2.1651 -2.1643 -2.1152 -2.1142 -1.6157 -1.6139 -1.6003 -1.5999 -0.3214 -0.3186 -0.2273 -0.2263 0.5160 0.5195 0.5448 0.5476 2.2003 2.2240 2.2630 2.2967 2.3894 2.4110 2.4626 2.4670 2.5299 2.5357 2.6761 2.7065 2.9850 3.0199 3.0511 3.0637 3.0947 3.1605 3.2914 3.3353 7.0924 7.0951 7.4660 7.4687 7.8302 7.8354 8.2530 8.2556 8.5687 8.5693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5008 PWs) bands (ev): -15.3450 -15.3449 -15.3417 -15.3416 -10.7690 -10.7689 -10.7501 -10.7491 -4.1218 -4.1133 -3.8980 -3.8908 -2.8535 -2.8418 -2.6172 -2.6053 -2.1051 -2.1038 -2.0766 -2.0751 -1.8341 -1.8325 -1.7966 -1.7960 -0.1221 -0.1086 -0.0763 -0.0612 0.2807 0.2826 0.3052 0.3099 2.1068 2.1408 2.2575 2.3234 2.3576 2.3722 2.4258 2.4562 2.5871 2.6011 2.6545 2.7793 2.8798 2.9238 3.0277 3.0780 3.0821 3.1422 3.2067 3.2461 6.8461 6.8560 7.3794 7.3966 7.5644 7.5744 8.4614 8.4634 8.7952 8.7999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1173 ( 5014 PWs) bands (ev): -15.3442 -15.3441 -15.3425 -15.3425 -10.7643 -10.7641 -10.7547 -10.7541 -4.0630 -4.0572 -3.9478 -3.9459 -2.8415 -2.8372 -2.7289 -2.7224 -2.0472 -2.0459 -2.0300 -2.0291 -1.8032 -1.8021 -1.7933 -1.7925 -0.1225 -0.1147 -0.0977 -0.0909 0.2808 0.2824 0.2947 0.2978 2.1162 2.1341 2.2573 2.2893 2.3607 2.3704 2.4161 2.4289 2.6120 2.6203 2.7153 2.7991 2.9041 2.9444 3.0399 3.0564 3.0771 3.1104 3.1409 3.1655 7.1688 7.1758 7.5382 7.5478 7.7170 7.7212 8.0036 8.0055 8.6045 8.6071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7911 ev ! total energy = -352.96497019 Ry Harris-Foulkes estimate = -352.96497019 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -189.67470243 Ry hartree contribution = 134.83254487 Ry xc contribution = -120.16758761 Ry ewald contribution = -177.95522502 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CuCSN.save init_run : 3.12s CPU 1.74s WALL ( 1 calls) electrons : 64.32s CPU 34.21s WALL ( 1 calls) Called by init_run: wfcinit : 1.84s CPU 0.96s WALL ( 1 calls) potinit : 0.19s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 51.47s CPU 26.92s WALL ( 10 calls) sum_band : 9.01s CPU 5.00s WALL ( 10 calls) v_of_rho : 0.13s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.12s CPU 0.07s WALL ( 11 calls) newd : 3.78s CPU 2.27s WALL ( 11 calls) mix_rho : 0.10s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.11s WALL ( 336 calls) cegterg : 49.35s CPU 25.85s WALL ( 160 calls) Called by sum_band: sum_band:bec : 2.52s CPU 1.28s WALL ( 160 calls) addusdens : 1.61s CPU 1.13s WALL ( 10 calls) Called by *egterg: h_psi : 25.35s CPU 13.59s WALL ( 700 calls) s_psi : 3.63s CPU 1.83s WALL ( 700 calls) g_psi : 0.04s CPU 0.03s WALL ( 524 calls) cdiaghg : 15.93s CPU 8.11s WALL ( 684 calls) cegterg:over : 2.38s CPU 1.20s WALL ( 524 calls) cegterg:upda : 1.54s CPU 0.83s WALL ( 524 calls) cegterg:last : 0.55s CPU 0.29s WALL ( 160 calls) cdiaghg:chol : 0.89s CPU 0.45s WALL ( 684 calls) cdiaghg:inve : 0.54s CPU 0.28s WALL ( 684 calls) cdiaghg:para : 0.96s CPU 0.48s WALL ( 1368 calls) Called by h_psi: h_psi:vloc : 18.74s CPU 10.16s WALL ( 700 calls) h_psi:vnl : 6.54s CPU 3.39s WALL ( 700 calls) add_vuspsi : 3.73s CPU 1.94s WALL ( 700 calls) General routines calbec : 3.78s CPU 1.95s WALL ( 860 calls) fft : 0.33s CPU 0.19s WALL ( 325 calls) ffts : 0.04s CPU 0.02s WALL ( 84 calls) fftw : 19.90s CPU 10.79s WALL ( 133212 calls) interpolate : 0.10s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 11.98s CPU 6.55s WALL ( 133621 calls) PWSCF : 1m11.13s CPU 0m40.35s WALL This run was terminated on: 2:34:48 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=