Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Dec2016 at 17:56:22 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 22 6 957 645 98 Max 30 23 7 962 667 103 Sum 1885 1465 421 61349 41923 6355 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 9.9778 a.u. unit-cell volume = 993.3408 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.977753 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 S read from file: /home/autes/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 As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 Cu read from file: /home/autes/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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) As 5.00 74.92160 As( 1.00) Cu 11.00 63.54600 Cu( 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 6S4 -6S4 6s_d -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 G_7 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 G_8 4.00 -4.00 -1.00 1.00 0.00 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 8C3 5 7 8 6 12 9 10 11 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -5 -7 -8 -6 -12 -9 -10 -11 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 6S4 15 16 20 19 23 24 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -15 -16 -20 -19 -23 -24 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 inv. 180 deg rotation - cart. axis [1,1,0] 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 = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 61349 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 41923 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 170, 74) NL pseudopotentials 0.33 Mb ( 85, 252) Each V/rho on FFT grid 0.04 Mb ( 2500) Each G-vector array 0.01 Mb ( 962) G-vector shells 0.00 Mb ( 284) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.77 Mb ( 170, 296) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 0.57 Mb ( 252, 2, 74) Arrays for rho mixing 0.31 Mb ( 2500, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 61.99895, renormalised to 62.00000 Starting wfc are 94 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 70.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.37E-04, avg # of iterations = 3.4 total cpu time spent up to now is 9.2 secs total energy = -472.41002326 Ry Harris-Foulkes estimate = -472.58134609 Ry estimated scf accuracy < 0.26408370 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-04, avg # of iterations = 3.7 total cpu time spent up to now is 12.3 secs total energy = -472.43233135 Ry Harris-Foulkes estimate = -472.58697844 Ry estimated scf accuracy < 0.31424381 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 14.7 secs total energy = -472.49584469 Ry Harris-Foulkes estimate = -472.51854690 Ry estimated scf accuracy < 0.05178281 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-05, avg # of iterations = 2.0 total cpu time spent up to now is 17.1 secs total energy = -472.50297513 Ry Harris-Foulkes estimate = -472.51625393 Ry estimated scf accuracy < 0.04364683 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-05, avg # of iterations = 2.0 total cpu time spent up to now is 19.4 secs total energy = -472.50992351 Ry Harris-Foulkes estimate = -472.51022926 Ry estimated scf accuracy < 0.00100765 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 7.5 total cpu time spent up to now is 23.2 secs total energy = -472.51012508 Ry Harris-Foulkes estimate = -472.51013306 Ry estimated scf accuracy < 0.00003197 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-08, avg # of iterations = 2.1 total cpu time spent up to now is 25.4 secs total energy = -472.51012942 Ry Harris-Foulkes estimate = -472.51012972 Ry estimated scf accuracy < 0.00000181 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 3.0 total cpu time spent up to now is 28.2 secs total energy = -472.51013003 Ry Harris-Foulkes estimate = -472.51013011 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-10, avg # of iterations = 2.0 total cpu time spent up to now is 30.7 secs total energy = -472.51013009 Ry Harris-Foulkes estimate = -472.51013009 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-11, avg # of iterations = 2.2 total cpu time spent up to now is 33.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5257 PWs) bands (ev): -8.4057 -8.4057 -6.0241 -6.0241 -6.0138 -6.0138 -6.0138 -6.0138 -3.5289 -3.5289 1.4430 1.4430 1.4430 1.4430 1.8114 1.8114 1.9033 1.9033 1.9033 1.9033 3.2105 3.2105 3.2105 3.2105 3.2507 3.2507 3.4286 3.4286 3.4674 3.4674 3.4674 3.4674 3.9217 3.9217 4.9693 4.9693 4.9693 4.9693 5.0225 5.0225 5.1156 5.1156 5.1156 5.1156 5.2745 5.2745 5.2745 5.2745 5.2986 5.2986 5.6414 5.6414 5.7196 5.7196 5.7196 5.7196 7.1882 7.1882 7.4045 7.4045 7.4045 7.4045 7.4248 7.4248 8.7770 8.7770 8.8794 8.8794 8.8794 8.8794 10.3034 10.3034 11.1456 11.1456 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 0.0883 0.0883 0.0883 0.0883 0.0212 0.0212 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 0.2000 ( 5201 PWs) bands (ev): -8.3231 -8.3231 -6.2434 -6.2434 -6.0165 -6.0165 -6.0074 -6.0074 -3.3335 -3.3335 1.4940 1.4940 1.5922 1.5922 1.6872 1.6872 1.8046 1.8046 1.8568 1.8568 3.0276 3.0276 3.2250 3.2250 3.2339 3.2339 3.2605 3.2605 3.4277 3.4277 3.4545 3.4545 4.2047 4.2047 4.8382 4.8382 4.9622 4.9622 4.9797 4.9797 5.0451 5.0451 5.1127 5.1127 5.1866 5.1866 5.2890 5.2890 5.5306 5.5306 5.6371 5.6371 5.7166 5.7166 5.7710 5.7710 6.6838 6.6838 7.1425 7.1425 7.1796 7.1796 7.8630 7.8630 8.8073 8.8073 9.3175 9.3175 9.3884 9.3884 10.7794 10.7794 11.4129 11.4130 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 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 0.4000 ( 5222 PWs) bands (ev): -8.1573 -8.1573 -6.6038 -6.6038 -6.0095 -6.0095 -5.9974 -5.9974 -3.0430 -3.0430 1.1698 1.1698 1.7185 1.7185 1.7810 1.7810 2.0009 2.0009 2.0322 2.0322 2.5606 2.5606 2.6860 2.6860 3.2695 3.2695 3.2977 3.2977 3.3933 3.3933 3.4126 3.4126 4.6417 4.6417 4.7795 4.7795 4.9321 4.9321 4.9458 4.9458 5.0015 5.0015 5.0531 5.0531 5.1390 5.1390 5.2766 5.2766 5.6506 5.6506 5.7553 5.7553 5.8749 5.8749 5.9574 5.9574 6.2921 6.2921 6.5819 6.5819 6.6430 6.6430 8.2235 8.2235 8.7317 8.7317 10.3520 10.3520 10.4377 10.4377 11.4238 11.4238 12.0886 12.0886 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 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 0.2000 0.2000 ( 5243 PWs) bands (ev): -8.2471 -8.2469 -6.2842 -6.2796 -6.1409 -6.1387 -6.0259 -6.0180 -3.1875 -3.1863 1.3203 1.3796 1.5081 1.5405 1.5904 1.5930 1.9182 1.9186 2.0135 2.0192 2.8788 2.8835 3.1595 3.1728 3.2203 3.2359 3.2661 3.2751 3.3461 3.3491 3.4245 3.4436 4.3402 4.3801 4.7904 4.8522 4.8685 4.9217 4.9233 4.9549 4.9819 5.0163 5.1165 5.1599 5.2209 5.2255 5.3403 5.3808 5.5311 5.5503 5.5853 5.6445 5.7180 5.7664 5.9138 6.0139 6.3215 6.3287 6.8383 6.8494 7.3610 7.3866 7.8042 7.8126 9.1899 9.2325 9.4554 9.4851 9.5875 9.6112 11.0715 11.0805 11.8229 11.8236 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 0.7025 0.2645 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 0.2000 0.4000 ( 5230 PWs) bands (ev): -8.0974 -8.0969 -6.5510 -6.5468 -6.1353 -6.1293 -6.0552 -6.0468 -2.9676 -2.9656 0.9988 1.0505 1.4912 1.5382 1.6325 1.6431 2.0692 2.0796 2.2474 2.2569 2.5920 2.5987 2.8256 2.8424 3.2237 3.2504 3.2616 3.2771 3.3329 3.3501 3.3991 3.4157 4.6118 4.6693 4.7981 4.8299 4.8606 4.8836 4.9214 4.9643 4.9818 5.0322 5.0504 5.1048 5.1689 5.2097 5.3363 5.4581 5.5259 5.6001 5.6735 5.7129 5.8220 5.8699 6.0526 6.0846 6.1980 6.2662 6.3397 6.3508 6.9416 6.9839 8.1712 8.1743 9.1989 9.2737 10.0708 10.1151 10.3926 10.4041 11.8019 11.8181 12.3487 12.3611 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 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 0.4000 0.4000 ( 5262 PWs) bands (ev): -7.9847 -7.9842 -6.4411 -6.4347 -6.3238 -6.3223 -6.1801 -6.1707 -2.8506 -2.8490 0.7427 0.7699 1.4906 1.5182 1.5552 1.5571 2.1237 2.1315 2.1738 2.1812 2.7292 2.7300 2.8928 2.9117 3.1866 3.2034 3.2153 3.2266 3.3395 3.3567 3.4080 3.4153 4.6575 4.6903 4.8286 4.8449 4.8992 4.9093 4.9368 4.9775 4.9794 5.0470 5.0598 5.0637 5.0878 5.1145 5.4580 5.4631 5.4744 5.4999 5.6264 5.7344 5.8561 5.9250 6.1461 6.1688 6.2163 6.2531 6.5042 6.5411 7.1173 7.1590 7.9910 7.9913 9.3613 9.4249 10.3357 10.3739 10.4985 10.4993 12.0966 12.1090 12.7585 12.7659 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 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 = 0.2000 0.2000 0.2000 ( 5248 PWs) bands (ev): -8.1781 -8.1781 -6.3171 -6.3171 -6.1342 -6.1342 -6.1297 -6.1258 -3.0957 -3.0957 1.2536 1.2536 1.3878 1.3878 1.3959 1.4033 2.1314 2.1314 2.1590 2.1816 2.7600 2.7600 3.1563 3.1648 3.1648 3.1771 3.3310 3.3488 3.3508 3.3508 3.3773 3.3773 4.4870 4.4870 4.7762 4.8654 4.8654 4.9016 4.9016 4.9370 4.9878 5.0463 5.0888 5.0888 5.1666 5.1666 5.4391 5.4391 5.5002 5.5382 5.7099 5.7737 5.7737 5.8527 5.9813 5.9813 6.1577 6.1577 7.1009 7.1479 7.1578 7.1578 7.5719 7.5719 9.5349 9.5349 9.6441 9.6559 9.6559 9.6567 11.1611 11.1611 12.1733 12.1733 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 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 = 0.2000 0.2000 0.4000 ( 5216 PWs) bands (ev): -8.0456 -8.0452 -6.5076 -6.5021 -6.1885 -6.1824 -6.1175 -6.1151 -2.9589 -2.9572 0.9824 1.0293 1.1801 1.1924 1.3573 1.3962 2.2742 2.2754 2.4933 2.5049 2.6397 2.6714 2.9077 2.9102 3.1813 3.2029 3.3116 3.3155 3.3541 3.3630 3.3708 3.3769 4.6769 4.7443 4.7925 4.8339 4.8546 4.8821 4.9020 4.9691 4.9752 5.0416 5.0687 5.0917 5.1116 5.1297 5.4341 5.4608 5.5797 5.6239 5.6788 5.7403 5.7796 5.8173 6.1097 6.1369 6.3018 6.3430 6.7007 6.7282 6.8042 6.8354 7.8762 7.8766 9.5443 9.6309 10.0283 10.1016 10.2007 10.2089 11.7079 11.7165 12.2811 12.2885 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 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 = 0.2000 0.4000 0.4000 ( 5242 PWs) bands (ev): -7.9509 -7.9506 -6.4195 -6.4143 -6.3102 -6.3088 -6.2137 -6.2062 -2.9424 -2.9414 0.7461 0.7689 1.0731 1.0878 1.1127 1.1133 2.4667 2.4820 2.5658 2.5659 2.8162 2.8346 3.0235 3.0279 3.1984 3.2226 3.2808 3.2837 3.3121 3.3263 3.4035 3.4123 4.6949 4.7085 4.8259 4.8283 4.8955 4.8976 4.9490 4.9824 5.0121 5.0339 5.0404 5.0846 5.1051 5.1164 5.3995 5.4879 5.5052 5.5637 5.6633 5.6770 6.0773 6.0975 6.3613 6.3837 6.4864 6.4879 6.5875 6.6181 7.0508 7.0837 7.5283 7.5346 9.5257 9.5733 10.1481 10.1841 10.2602 10.2610 11.8230 11.8257 12.3414 12.3433 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 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 = 0.4000 0.4000 0.4000 ( 5244 PWs) bands (ev): -7.8926 -7.8926 -6.3667 -6.3667 -6.2901 -6.2901 -6.2854 -6.2830 -3.0758 -3.0758 0.6748 0.6748 0.7102 0.7147 0.7198 0.7198 2.8068 2.8068 2.9191 2.9191 2.9380 2.9598 3.2095 3.2195 3.2204 3.2204 3.2875 3.2875 3.3703 3.3828 3.3914 3.3914 4.6480 4.6480 4.8418 4.8418 4.9397 4.9770 4.9770 4.9813 5.0300 5.0300 5.0358 5.1093 5.1093 5.1133 5.4860 5.4860 5.6103 5.6361 5.6361 5.6622 6.5849 6.5849 6.5936 6.6110 6.8422 6.8422 6.8671 6.8740 6.8740 6.9098 6.9390 6.9390 9.6168 9.6168 9.7670 9.7670 9.8245 9.8255 11.5145 11.5145 11.9513 11.9558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3727 ev ! total energy = -472.51013009 Ry Harris-Foulkes estimate = -472.51013009 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -181.98614919 Ry hartree contribution = 150.10125969 Ry xc contribution = -165.82205715 Ry ewald contribution = -274.80305831 Ry smearing contrib. (-TS) = -0.00012513 Ry convergence has been achieved in 10 iterations Writing output data file Cu3AsS4.save init_run : 1.26s CPU 1.96s WALL ( 1 calls) electrons : 28.75s CPU 30.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.91s CPU 1.26s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 23.34s CPU 23.85s WALL ( 11 calls) sum_band : 4.01s CPU 4.12s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 1.18s CPU 1.19s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 230 calls) cegterg : 22.55s CPU 23.04s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.85s WALL ( 110 calls) addusdens : 0.32s CPU 0.33s WALL ( 11 calls) Called by *egterg: h_psi : 15.32s CPU 15.80s WALL ( 452 calls) s_psi : 1.29s CPU 1.28s WALL ( 452 calls) g_psi : 0.02s CPU 0.02s WALL ( 332 calls) cdiaghg : 4.77s CPU 4.70s WALL ( 432 calls) cegterg:over : 0.76s CPU 0.80s WALL ( 332 calls) cegterg:upda : 0.08s CPU 0.20s WALL ( 332 calls) cegterg:last : 0.04s CPU 0.08s WALL ( 110 calls) Called by h_psi: h_psi:vloc : 13.71s CPU 13.87s WALL ( 452 calls) h_psi:vnl : 1.61s CPU 1.92s WALL ( 452 calls) add_vuspsi : 1.07s CPU 1.17s WALL ( 452 calls) General routines calbec : 0.73s CPU 1.00s WALL ( 562 calls) fft : 0.17s CPU 0.19s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 16.26s CPU 16.11s WALL ( 105524 calls) interpolate : 0.08s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 15.98s CPU 11.65s WALL ( 105947 calls) PWSCF : 33.14s CPU 37.18s WALL This run was terminated on: 17:56:59 3Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=