Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:36:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 49 13 3185 3185 459 Max 50 50 14 3194 3194 466 Sum 1789 1789 499 114769 114769 16617 bravais-lattice index = 14 lattice parameter (alat) = 7.9085 a.u. unit-cell volume = 811.4873 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.908503 celldm(2)= 1.000000 celldm(3)= 1.894385 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 1.894385 ) 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 0.527876 ) PseudoPot. # 1 for As read from file: /users/gautes/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. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Li 3.00 6.94100 Li( 1.00) Cu 11.00 63.54600 Cu( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) ( 0.9471924 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9471924 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9471924 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9471924 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 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 ) ( 0.9471924 ) isym = 10 180 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 ) ( 0.9471924 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9471924 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9471924 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9471924 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9471924 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9471924 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9471924 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] 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 0.1759586), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1759586), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1759586), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1759586), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1759586), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1759586), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1759586), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1759586), 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: 114769 G-vectors FFT dimensions: ( 54, 54, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 806, 52) NL pseudopotentials 0.93 Mb ( 403, 152) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3187) G-vector shells 0.01 Mb ( 1457) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.56 Mb ( 806, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.24 Mb ( 152, 2, 52) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 43.98065, renormalised to 44.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 44.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.08E-04, avg # of iterations = 2.7 total cpu time spent up to now is 11.9 secs total energy = -346.00430653 Ry Harris-Foulkes estimate = -346.16438257 Ry estimated scf accuracy < 0.21396161 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-04, avg # of iterations = 3.0 total cpu time spent up to now is 16.2 secs total energy = -345.98338693 Ry Harris-Foulkes estimate = -346.33633074 Ry estimated scf accuracy < 0.96672590 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-04, avg # of iterations = 2.8 total cpu time spent up to now is 20.1 secs total energy = -346.12330366 Ry Harris-Foulkes estimate = -346.12526563 Ry estimated scf accuracy < 0.00369660 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-06, avg # of iterations = 3.0 total cpu time spent up to now is 24.3 secs total energy = -346.12476608 Ry Harris-Foulkes estimate = -346.12500234 Ry estimated scf accuracy < 0.00065497 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 3.2 total cpu time spent up to now is 28.4 secs total energy = -346.12485496 Ry Harris-Foulkes estimate = -346.12489669 Ry estimated scf accuracy < 0.00011586 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 2.1 total cpu time spent up to now is 32.1 secs total energy = -346.12488029 Ry Harris-Foulkes estimate = -346.12488352 Ry estimated scf accuracy < 0.00001106 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 2.1 total cpu time spent up to now is 35.5 secs total energy = -346.12488190 Ry Harris-Foulkes estimate = -346.12488191 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 3.2 total cpu time spent up to now is 40.4 secs total energy = -346.12488194 Ry Harris-Foulkes estimate = -346.12488196 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 2.1 total cpu time spent up to now is 44.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14359 PWs) bands (ev): -40.1713 -40.1713 -40.1521 -40.1521 -40.1374 -40.1374 -40.1182 -40.1182 -5.5138 -5.5138 -5.2516 -5.2516 1.7693 1.7693 2.0047 2.0047 2.0894 2.0894 2.1132 2.1132 2.2019 2.2019 3.0792 3.0792 3.2402 3.2402 3.3950 3.3950 3.4262 3.4262 3.4888 3.4888 3.7092 3.7092 4.5322 4.5322 6.4784 6.4784 6.4873 6.4873 6.5245 6.5245 6.5661 6.5661 7.0327 7.0327 7.8972 7.8972 8.3371 8.3371 9.5009 9.5009 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 0.9480 0.9480 0.9049 0.9049 0.3816 0.3816 0.0282 0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1760 ( 14310 PWs) bands (ev): -40.1680 -40.1680 -40.1594 -40.1594 -40.1300 -40.1300 -40.1215 -40.1215 -5.4524 -5.4524 -5.3216 -5.3216 2.0316 2.0316 2.0823 2.0823 2.0859 2.0859 2.1706 2.1706 2.1757 2.1757 2.8773 2.8773 3.2654 3.2654 3.3553 3.3553 3.4174 3.4174 3.4642 3.4642 3.7278 3.7278 3.9714 3.9714 6.4903 6.4903 6.4947 6.4947 6.5459 6.5459 6.5684 6.5684 7.3594 7.3594 7.7153 7.7153 9.3648 9.3650 9.3963 9.3965 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 0.8843 0.8843 0.8470 0.8470 0.1133 0.1133 0.0240 0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 14302 PWs) bands (ev): -40.1703 -40.1703 -40.1528 -40.1528 -40.1365 -40.1365 -40.1190 -40.1190 -5.3887 -5.3887 -5.1396 -5.1396 1.8347 1.8347 1.8832 1.8832 1.9686 1.9686 2.1239 2.1239 2.2439 2.2439 3.0894 3.0894 3.2545 3.2545 3.3413 3.3413 3.4302 3.4302 3.4575 3.4575 3.7063 3.7063 4.6746 4.6746 4.9385 4.9385 5.3752 5.3752 5.6683 5.6683 6.1435 6.1435 7.8367 7.8367 8.4124 8.4124 8.7936 8.7936 10.0342 10.0343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1760 ( 14324 PWs) bands (ev): -40.1673 -40.1673 -40.1593 -40.1593 -40.1300 -40.1300 -40.1221 -40.1221 -5.3302 -5.3302 -5.2059 -5.2059 1.8709 1.8709 1.9343 1.9343 2.1374 2.1374 2.2052 2.2052 2.2369 2.2369 2.8670 2.8670 3.2731 3.2731 3.3111 3.3111 3.4366 3.4366 3.4509 3.4509 3.7646 3.7646 4.1167 4.1167 5.0876 5.0876 5.2868 5.2868 5.7736 5.7736 6.0091 6.0091 8.1031 8.1031 8.3235 8.3235 9.3688 9.3688 9.8747 9.8747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 14342 PWs) bands (ev): -40.1679 -40.1679 -40.1550 -40.1550 -40.1341 -40.1341 -40.1212 -40.1212 -5.0648 -5.0648 -4.8647 -4.8647 1.2937 1.2937 1.4932 1.4932 2.0667 2.0667 2.3223 2.3223 2.4680 2.4680 3.0158 3.0158 3.2137 3.2137 3.2561 3.2561 3.4413 3.4413 3.5558 3.5558 3.7000 3.7000 3.7331 3.7331 4.1727 4.1727 4.6628 4.6628 4.9180 4.9180 5.2015 5.2015 7.9204 7.9204 8.4884 8.4884 8.5973 8.5973 9.1327 9.1327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1760 ( 14321 PWs) bands (ev): -40.1655 -40.1655 -40.1593 -40.1593 -40.1298 -40.1298 -40.1237 -40.1237 -5.0171 -5.0171 -4.9171 -4.9171 1.3224 1.3224 1.4241 1.4241 2.3276 2.3276 2.3645 2.3645 2.4358 2.4358 2.8080 2.8080 3.2615 3.2615 3.2754 3.2754 3.4351 3.4351 3.4950 3.4950 3.7329 3.7329 3.7593 3.7593 4.2280 4.2280 4.5822 4.5822 4.7877 4.7877 5.0466 5.0466 7.8712 7.8712 8.1528 8.1528 9.1002 9.1002 9.8325 9.8325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 14372 PWs) bands (ev): -40.1651 -40.1651 -40.1576 -40.1576 -40.1313 -40.1313 -40.1239 -40.1239 -4.7278 -4.7278 -4.6297 -4.6297 0.6664 0.6664 1.0161 1.0161 2.2566 2.2566 2.5876 2.5876 2.7299 2.7299 2.8437 2.8437 3.1808 3.1808 3.2291 3.2291 3.2564 3.2564 3.2921 3.2921 3.4439 3.4439 3.8605 3.8605 3.9730 3.9730 4.1392 4.1392 4.4994 4.4994 4.8428 4.8428 7.6895 7.6895 7.9306 7.9306 8.4638 8.4638 9.5669 9.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1760 ( 14327 PWs) bands (ev): -40.1635 -40.1635 -40.1598 -40.1598 -40.1291 -40.1291 -40.1254 -40.1254 -4.7034 -4.7034 -4.6544 -4.6544 0.7260 0.7260 0.8990 0.8990 2.4343 2.4343 2.6226 2.6226 2.6944 2.6944 2.7288 2.7288 3.2119 3.2119 3.2358 3.2358 3.2758 3.2758 3.3002 3.3002 3.4367 3.4367 3.5918 3.5918 4.0914 4.0914 4.3461 4.3461 4.5045 4.5045 4.7994 4.7994 7.4168 7.4168 7.8017 7.8017 8.6466 8.6466 9.2152 9.2152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 14339 PWs) bands (ev): -40.1687 -40.1687 -40.1543 -40.1543 -40.1349 -40.1349 -40.1205 -40.1205 -5.1627 -5.1627 -4.9443 -4.9443 1.5758 1.5758 1.5968 1.5968 2.0061 2.0061 2.2520 2.2520 2.3649 2.3649 3.0524 3.0524 3.1859 3.1859 3.3088 3.3088 3.4386 3.4386 3.5439 3.5439 3.6998 3.6998 3.9856 3.9856 4.4364 4.4364 4.8558 4.8558 4.9369 4.9369 5.0566 5.0566 8.2576 8.2576 8.8759 8.8759 9.2735 9.2735 9.2939 9.2939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1760 ( 14325 PWs) bands (ev): -40.1660 -40.1660 -40.1593 -40.1593 -40.1299 -40.1299 -40.1232 -40.1232 -5.1109 -5.1109 -5.0019 -5.0019 1.5692 1.5692 1.5800 1.5800 2.2510 2.2510 2.2967 2.2967 2.3603 2.3603 2.8288 2.8288 3.2427 3.2427 3.3058 3.3058 3.4344 3.4344 3.4856 3.4856 3.8151 3.8151 3.9900 3.9900 4.4172 4.4172 4.5314 4.5314 4.8909 4.8909 4.9961 4.9961 8.5205 8.5205 8.8914 8.8914 9.4438 9.4438 9.5529 9.5529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 14346 PWs) bands (ev): -40.1659 -40.1659 -40.1568 -40.1568 -40.1321 -40.1321 -40.1231 -40.1231 -4.8208 -4.8208 -4.6777 -4.6777 0.9455 0.9455 1.2427 1.2427 2.2090 2.2090 2.4183 2.4183 2.5706 2.5706 2.8522 2.8522 3.1662 3.1662 3.2397 3.2397 3.3211 3.3211 3.3867 3.3867 3.4314 3.4314 3.8950 3.8950 3.9703 3.9703 4.0277 4.0277 4.2797 4.2797 5.0056 5.0056 7.5058 7.5058 8.6583 8.6583 9.5241 9.5241 9.6439 9.6439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1760 ( 14321 PWs) bands (ev): -40.1640 -40.1640 -40.1596 -40.1596 -40.1293 -40.1293 -40.1250 -40.1250 -4.7860 -4.7860 -4.7145 -4.7145 1.0036 1.0036 1.1501 1.1501 2.3569 2.3569 2.4462 2.4462 2.5584 2.5584 2.7547 2.7547 3.2021 3.2021 3.2642 3.2642 3.3119 3.3119 3.3925 3.3925 3.4278 3.4278 3.5990 3.5990 4.0209 4.0209 4.1809 4.1809 4.3943 4.3943 4.8093 4.8093 7.8600 7.8600 8.4845 8.4845 9.4324 9.4324 9.6696 9.6696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 14290 PWs) bands (ev): -40.1638 -40.1638 -40.1587 -40.1587 -40.1301 -40.1301 -40.1250 -40.1250 -4.6195 -4.6195 -4.5672 -4.5672 0.6114 0.6114 1.0569 1.0569 2.3266 2.3266 2.5003 2.5003 2.6922 2.6922 2.7219 2.7219 3.0138 3.0138 3.1716 3.1716 3.1994 3.1994 3.3073 3.3073 3.4201 3.4201 3.6434 3.6434 3.8242 3.8242 3.9606 3.9606 4.4892 4.4892 4.8002 4.8002 6.9621 6.9621 8.8107 8.8107 9.5042 9.5042 9.8393 9.8394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1760 ( 14337 PWs) bands (ev): -40.1627 -40.1627 -40.1602 -40.1602 -40.1287 -40.1287 -40.1262 -40.1262 -4.6063 -4.6063 -4.5800 -4.5800 0.6986 0.6986 0.9197 0.9197 2.3805 2.3805 2.5475 2.5475 2.6255 2.6255 2.7587 2.7587 3.0176 3.0176 3.1882 3.1882 3.2078 3.2078 3.3051 3.3051 3.4192 3.4192 3.5988 3.5988 3.7000 3.7000 3.8646 3.8646 4.7639 4.7639 4.8416 4.8416 7.2924 7.2924 8.3289 8.3289 9.3906 9.3906 9.5429 9.5429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 14317 PWs) bands (ev): -40.1630 -40.1630 -40.1595 -40.1595 -40.1293 -40.1293 -40.1258 -40.1258 -4.5840 -4.5840 -4.5291 -4.5291 0.6957 0.6957 1.2743 1.2743 2.2615 2.2615 2.3487 2.3487 2.3944 2.3944 2.6308 2.6308 2.9583 2.9583 3.1494 3.1494 3.1698 3.1698 3.3125 3.3125 3.3899 3.3899 3.5276 3.5276 3.6746 3.6746 3.8535 3.8535 4.6404 4.6404 5.0465 5.0465 6.2965 6.2965 9.7571 9.7571 10.5934 10.5935 10.8565 10.8567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1760 ( 14326 PWs) bands (ev): -40.1622 -40.1622 -40.1605 -40.1605 -40.1284 -40.1284 -40.1266 -40.1266 -4.5703 -4.5703 -4.5426 -4.5426 0.8238 0.8238 1.1156 1.1156 2.1747 2.1747 2.2036 2.2036 2.6109 2.6109 2.7060 2.7060 2.9639 2.9639 3.1512 3.1512 3.1788 3.1788 3.2868 3.2868 3.4125 3.4125 3.5352 3.5352 3.6057 3.6057 3.6715 3.6715 4.8240 4.8240 5.0069 5.0069 7.0787 7.0787 8.7451 8.7451 9.7809 9.7809 9.8423 9.8423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5179 ev ! total energy = -346.12488195 Ry Harris-Foulkes estimate = -346.12488195 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -159.26675080 Ry hartree contribution = 110.93118137 Ry xc contribution = -127.03429397 Ry ewald contribution = -170.75496661 Ry smearing contrib. (-TS) = -0.00005194 Ry convergence has been achieved in 9 iterations Writing output data file Li2CuAs.save init_run : 2.21s CPU 2.27s WALL ( 1 calls) electrons : 39.66s CPU 40.03s WALL ( 1 calls) Called by init_run: wfcinit : 1.83s CPU 1.85s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 33.41s CPU 33.69s WALL ( 10 calls) sum_band : 5.55s CPU 5.60s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.05s WALL ( 10 calls) newd : 0.64s CPU 0.67s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.20s WALL ( 336 calls) cegterg : 31.44s CPU 31.62s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.43s CPU 0.43s WALL ( 160 calls) addusdens : 0.54s CPU 0.56s WALL ( 10 calls) Called by *egterg: h_psi : 24.44s CPU 24.67s WALL ( 618 calls) s_psi : 1.22s CPU 1.16s WALL ( 618 calls) g_psi : 0.08s CPU 0.07s WALL ( 442 calls) cdiaghg : 3.15s CPU 3.20s WALL ( 586 calls) cegterg:over : 1.24s CPU 1.24s WALL ( 442 calls) cegterg:upda : 1.13s CPU 1.12s WALL ( 442 calls) cegterg:last : 0.38s CPU 0.39s WALL ( 160 calls) cdiaghg:chol : 0.17s CPU 0.20s WALL ( 586 calls) cdiaghg:inve : 0.11s CPU 0.12s WALL ( 586 calls) cdiaghg:para : 0.21s CPU 0.19s WALL ( 1172 calls) Called by h_psi: h_psi:vloc : 21.89s CPU 22.06s WALL ( 618 calls) h_psi:vnl : 2.47s CPU 2.49s WALL ( 618 calls) add_vuspsi : 1.22s CPU 1.22s WALL ( 618 calls) General routines calbec : 1.68s CPU 1.69s WALL ( 778 calls) fft : 0.09s CPU 0.08s WALL ( 192 calls) fftw : 24.43s CPU 24.57s WALL ( 112388 calls) Parallel routines fft_scatter : 7.44s CPU 7.54s WALL ( 112580 calls) PWSCF : 45.00s CPU 46.50s WALL This run was terminated on: 20:37:42 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=