Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:31:41 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 65 65 18 2983 2983 432 Max 66 66 19 2990 2990 437 Sum 2347 2347 649 107475 107475 15611 bravais-lattice index = 14 lattice parameter (alat) = 10.3349 a.u. unit-cell volume = 1110.6832 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 10.334911 celldm(2)= 1.000000 celldm(3)= 1.161821 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 1.161821 ) 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 0.860718 ) 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cu 11.00 63.54600 Cu( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2151794), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4303588), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2151794), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.4303588), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2151794), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 -0.4303588), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2151794), wk = 0.1200000 k( 12) = ( 0.2000000 0.3464102 -0.4303588), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2151794), wk = 0.1200000 k( 15) = ( 0.2000000 0.5773503 -0.4303588), wk = 0.0600000 k( 16) = ( 0.0000000 0.2309401 -0.2151794), wk = 0.0600000 k( 17) = ( 0.0000000 0.4618802 -0.2151794), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.1200000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1200000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0600000 k( 17) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0600000 Dense grid: 107475 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 750, 64) NL pseudopotentials 1.33 Mb ( 375, 232) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2985) G-vector shells 0.01 Mb ( 1371) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.93 Mb ( 750, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.45 Mb ( 232, 2, 64) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 53.96105, renormalised to 54.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 98.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.24E-04, avg # of iterations = 2.5 total cpu time spent up to now is 14.8 secs total energy = -449.65856781 Ry Harris-Foulkes estimate = -449.83818399 Ry estimated scf accuracy < 0.25044672 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-04, avg # of iterations = 3.8 total cpu time spent up to now is 21.2 secs total energy = -449.66682500 Ry Harris-Foulkes estimate = -449.82126480 Ry estimated scf accuracy < 0.30231344 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-04, avg # of iterations = 2.9 total cpu time spent up to now is 26.8 secs total energy = -449.72859326 Ry Harris-Foulkes estimate = -449.77970246 Ry estimated scf accuracy < 0.15441101 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-04, avg # of iterations = 2.1 total cpu time spent up to now is 31.8 secs total energy = -449.75438362 Ry Harris-Foulkes estimate = -449.75523339 Ry estimated scf accuracy < 0.00264431 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-06, avg # of iterations = 6.0 total cpu time spent up to now is 38.9 secs total energy = -449.75507130 Ry Harris-Foulkes estimate = -449.75527458 Ry estimated scf accuracy < 0.00049364 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-07, avg # of iterations = 2.3 total cpu time spent up to now is 43.8 secs total energy = -449.75516337 Ry Harris-Foulkes estimate = -449.75516565 Ry estimated scf accuracy < 0.00001745 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-08, avg # of iterations = 3.3 total cpu time spent up to now is 49.8 secs total energy = -449.75516902 Ry Harris-Foulkes estimate = -449.75516879 Ry estimated scf accuracy < 0.00000031 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-10, avg # of iterations = 3.9 total cpu time spent up to now is 56.6 secs total energy = -449.75516924 Ry Harris-Foulkes estimate = -449.75516923 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-11, avg # of iterations = 2.6 total cpu time spent up to now is 62.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13481 PWs) bands (ev): -15.2662 -15.2662 -8.4877 -8.4877 -7.7741 -7.7741 -4.0198 -4.0198 -2.5930 -2.5930 -2.5749 -2.5749 -0.4202 -0.4202 -0.1091 -0.1091 -0.1061 -0.1061 1.6539 1.6539 1.8229 1.8229 2.0839 2.0839 2.1312 2.1312 2.1392 2.1392 2.1468 2.1468 2.2958 2.2958 2.6589 2.6589 2.6819 2.6819 2.8967 2.8967 2.9711 2.9711 3.0179 3.0179 3.0780 3.0780 3.2575 3.2575 3.2674 3.2674 3.6346 3.6346 4.5450 4.5450 4.5473 4.5473 6.6073 6.6073 7.0691 7.0691 8.0366 8.0366 8.0554 8.0554 9.1326 9.1340 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 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 0.2152 ( 13450 PWs) bands (ev): -15.2658 -15.2658 -8.4914 -8.4914 -7.7723 -7.7723 -4.0244 -4.0244 -2.5959 -2.5959 -2.5906 -2.5906 -0.3393 -0.3393 -0.0547 -0.0547 -0.0507 -0.0507 1.5102 1.5102 1.8054 1.8054 1.9386 1.9386 1.9785 1.9785 2.1349 2.1349 2.1535 2.1535 2.3284 2.3284 2.6719 2.6719 2.6943 2.6943 2.8990 2.8990 2.9805 2.9805 3.0134 3.0134 3.0783 3.0783 3.2584 3.2584 3.2671 3.2671 3.6351 3.6351 4.6397 4.6397 4.6453 4.6453 6.6618 6.6618 7.6244 7.6244 7.6253 7.6253 7.6579 7.6579 9.4804 9.4812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4304 ( 13402 PWs) bands (ev): -15.2653 -15.2653 -8.4951 -8.4951 -7.7705 -7.7705 -4.0290 -4.0290 -2.6059 -2.6059 -2.5989 -2.5989 -0.2466 -0.2466 0.0018 0.0018 0.0137 0.0137 1.3409 1.3409 1.7981 1.7981 1.8141 1.8141 1.8286 1.8286 2.1359 2.1359 2.1541 2.1541 2.3569 2.3569 2.6851 2.6851 2.7065 2.7065 2.8988 2.8988 2.9871 2.9871 3.0100 3.0100 3.0785 3.0785 3.2592 3.2592 3.2668 3.2668 3.6355 3.6355 4.7285 4.7285 4.7364 4.7364 6.7739 6.7739 7.3425 7.3425 7.3712 7.3712 8.4772 8.4772 9.4852 9.4852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 13441 PWs) bands (ev): -15.2625 -15.2625 -8.4377 -8.4377 -7.8293 -7.8293 -4.0433 -4.0433 -2.6492 -2.6492 -2.6127 -2.6127 -0.2692 -0.2692 -0.0195 -0.0195 0.0549 0.0549 1.4424 1.4424 1.5584 1.5584 1.7430 1.7430 1.8154 1.8154 2.2387 2.2387 2.3215 2.3215 2.4242 2.4242 2.7238 2.7238 2.7911 2.7911 2.9466 2.9466 3.0477 3.0477 3.1370 3.1370 3.1660 3.1660 3.2459 3.2459 3.2960 3.2960 3.5525 3.5525 4.1608 4.1608 4.4344 4.4344 6.8060 6.8060 7.4807 7.4807 7.6038 7.6038 8.3666 8.3666 9.4540 9.4541 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2152 ( 13426 PWs) bands (ev): -15.2621 -15.2621 -8.4317 -8.4317 -7.8397 -7.8397 -4.0401 -4.0401 -2.6366 -2.6366 -2.6077 -2.6077 -0.2929 -0.2929 -0.0433 -0.0433 0.0203 0.0203 1.3514 1.3514 1.6267 1.6267 1.7574 1.7574 1.8527 1.8527 2.2445 2.2445 2.3375 2.3375 2.4402 2.4402 2.7108 2.7108 2.7979 2.7979 2.9372 2.9372 3.0328 3.0328 3.1061 3.1061 3.1657 3.1657 3.2483 3.2483 3.2918 3.2918 3.5515 3.5515 4.2045 4.2045 4.4633 4.4633 7.1652 7.1652 7.6113 7.6113 7.6690 7.6690 7.9482 7.9482 9.4211 9.4212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4304 ( 13418 PWs) bands (ev): -15.2617 -15.2617 -8.4304 -8.4304 -7.8426 -7.8426 -4.0430 -4.0430 -2.6405 -2.6405 -2.6149 -2.6149 -0.2205 -0.2205 -0.0576 -0.0576 0.0277 0.0277 1.3559 1.3559 1.5581 1.5581 1.6412 1.6412 1.9068 1.9068 2.2354 2.2354 2.3099 2.3099 2.4565 2.4565 2.7206 2.7206 2.7962 2.7962 2.9385 2.9385 3.0136 3.0136 3.0994 3.0994 3.1598 3.1598 3.2390 3.2390 3.2902 3.2902 3.5379 3.5379 4.2805 4.2805 4.5252 4.5252 7.1042 7.1042 7.6002 7.6002 7.9738 7.9738 8.3240 8.3240 9.0575 9.0575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 13406 PWs) bands (ev): -15.2563 -15.2563 -8.3162 -8.3162 -7.9633 -7.9633 -4.0718 -4.0718 -2.7064 -2.7064 -2.6590 -2.6590 -0.0188 -0.0188 0.1500 0.1500 0.1727 0.1727 1.0457 1.0457 1.1449 1.1449 1.3657 1.3657 2.0389 2.0389 2.4080 2.4080 2.5339 2.5339 2.5986 2.5986 2.7541 2.7541 2.8288 2.8288 2.9095 2.9095 2.9527 2.9527 3.0537 3.0537 3.1043 3.1043 3.2621 3.2621 3.4029 3.4029 3.5201 3.5201 3.8978 3.8978 4.3058 4.3058 6.4371 6.4371 8.0102 8.0102 8.1408 8.1408 9.0925 9.0925 10.1881 10.1881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2152 ( 13426 PWs) bands (ev): -15.2561 -15.2561 -8.2917 -8.2917 -7.9904 -7.9904 -4.0690 -4.0690 -2.7047 -2.7047 -2.6456 -2.6456 -0.1558 -0.1558 0.0737 0.0737 0.0898 0.0898 1.0926 1.0926 1.3175 1.3175 1.4648 1.4648 2.0333 2.0333 2.4702 2.4702 2.5473 2.5473 2.6032 2.6032 2.7290 2.7290 2.8256 2.8256 2.8907 2.8907 2.9346 2.9346 3.0246 3.0246 3.1000 3.1000 3.2600 3.2600 3.4310 3.4310 3.5468 3.5468 3.9360 3.9360 4.2586 4.2586 6.9037 6.9037 7.9670 7.9670 8.0309 8.0309 8.8412 8.8412 9.8127 9.8127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4304 ( 13436 PWs) bands (ev): -15.2558 -15.2558 -8.2818 -8.2818 -7.9985 -7.9985 -4.0763 -4.0763 -2.7344 -2.7344 -2.6422 -2.6422 -0.1837 -0.1837 0.0633 0.0633 0.1691 0.1691 1.0567 1.0567 1.3214 1.3214 1.4651 1.4651 2.0480 2.0480 2.4353 2.4353 2.5451 2.5451 2.6146 2.6146 2.7300 2.7300 2.8338 2.8338 2.9051 2.9051 2.9402 2.9402 3.0170 3.0170 3.0996 3.0996 3.2583 3.2583 3.4269 3.4269 3.5296 3.5296 3.9555 3.9555 4.2634 4.2634 7.1396 7.1396 8.1683 8.1683 8.3143 8.3143 8.9974 8.9974 9.3889 9.3889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 13427 PWs) bands (ev): -15.2575 -15.2575 -8.3437 -8.3437 -7.9340 -7.9340 -4.0653 -4.0653 -2.6972 -2.6972 -2.6440 -2.6440 -0.1259 -0.1259 0.1117 0.1117 0.1798 0.1798 1.1492 1.1492 1.1647 1.1647 1.4816 1.4816 1.9966 1.9966 2.3587 2.3587 2.4617 2.4617 2.5504 2.5504 2.7739 2.7739 2.8300 2.8300 2.9009 2.9009 2.9752 2.9752 3.1122 3.1122 3.1769 3.1769 3.2926 3.2926 3.4491 3.4491 3.5362 3.5362 3.9226 3.9226 4.1114 4.1114 7.1824 7.1824 7.2328 7.2328 7.9027 7.9027 9.0648 9.0648 9.5866 9.5866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2152 ( 13415 PWs) bands (ev): -15.2572 -15.2572 -8.3329 -8.3329 -7.9452 -7.9452 -4.0679 -4.0679 -2.7006 -2.7006 -2.6509 -2.6509 -0.1053 -0.1053 0.0382 0.0382 0.1374 0.1374 1.2020 1.2020 1.2618 1.2618 1.4235 1.4235 2.0233 2.0233 2.3419 2.3419 2.4741 2.4741 2.5630 2.5630 2.7663 2.7663 2.8262 2.8262 2.9021 2.9021 2.9706 2.9706 3.1022 3.1022 3.1636 3.1636 3.2611 3.2611 3.4676 3.4676 3.5209 3.5209 3.9630 3.9630 4.1425 4.1425 7.2254 7.2254 7.6510 7.6510 8.0791 8.0791 8.7977 8.7977 9.8007 9.8007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.4304 ( 13404 PWs) bands (ev): -15.2569 -15.2569 -8.3213 -8.3213 -7.9571 -7.9571 -4.0703 -4.0703 -2.6995 -2.6995 -2.6626 -2.6626 -0.1131 -0.1131 -0.0079 -0.0079 0.1205 0.1205 1.2303 1.2303 1.3390 1.3390 1.3826 1.3826 2.0522 2.0522 2.3234 2.3234 2.4838 2.4838 2.5755 2.5755 2.7610 2.7610 2.8252 2.8252 2.9017 2.9017 2.9647 2.9647 3.0928 3.0928 3.1511 3.1511 3.2410 3.2410 3.4677 3.4677 3.5238 3.5238 3.9952 3.9952 4.1759 4.1759 7.5045 7.5045 7.8474 7.8474 8.4114 8.4114 8.5117 8.5117 9.6144 9.6145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 13410 PWs) bands (ev): -15.2545 -15.2545 -8.2295 -8.2295 -8.0573 -8.0573 -4.0730 -4.0730 -2.6977 -2.6977 -2.6687 -2.6687 0.0236 0.0236 0.0895 0.0895 0.1129 0.1129 1.0735 1.0735 1.1524 1.1524 1.2456 1.2456 2.1801 2.1801 2.4359 2.4359 2.5921 2.5921 2.6600 2.6600 2.7317 2.7317 2.8342 2.8342 2.9049 2.9049 2.9433 2.9433 3.0158 3.0158 3.0567 3.0567 3.2444 3.2444 3.4962 3.4962 3.6148 3.6148 3.8710 3.8710 3.9496 3.9496 6.9476 6.9476 7.8248 7.8248 8.0566 8.0566 8.9912 8.9912 9.4406 9.4406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2152 ( 13430 PWs) bands (ev): -15.2542 -15.2542 -8.2163 -8.2163 -8.0666 -8.0666 -4.0831 -4.0831 -2.7279 -2.7279 -2.6809 -2.6809 -0.0290 -0.0290 0.1502 0.1502 0.2008 0.2008 1.0141 1.0141 1.1328 1.1328 1.2709 1.2709 2.1752 2.1752 2.4397 2.4397 2.5775 2.5775 2.6583 2.6583 2.7325 2.7325 2.8521 2.8521 2.9033 2.9033 2.9326 2.9326 3.0128 3.0128 3.0558 3.0558 3.2352 3.2352 3.5004 3.5004 3.5918 3.5918 3.8886 3.8886 3.9716 3.9716 7.2186 7.2186 8.0686 8.0686 8.2773 8.2773 9.0432 9.0432 9.4305 9.4305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.4304 ( 13424 PWs) bands (ev): -15.2540 -15.2540 -8.2011 -8.2011 -8.0779 -8.0779 -4.0930 -4.0930 -2.7531 -2.7531 -2.6975 -2.6975 -0.0253 -0.0253 0.1666 0.1666 0.2711 0.2711 0.9543 0.9543 1.1718 1.1718 1.2438 1.2438 2.1706 2.1706 2.4459 2.4459 2.5628 2.5628 2.6538 2.6538 2.7295 2.7295 2.8680 2.8680 2.8878 2.8878 2.9363 2.9363 3.0127 3.0127 3.0588 3.0588 3.2268 3.2268 3.5202 3.5202 3.5562 3.5562 3.9085 3.9085 3.9821 3.9821 7.6071 7.6071 8.4676 8.4676 8.4842 8.4842 9.1596 9.1596 9.4118 9.4118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2152 ( 13426 PWs) bands (ev): -15.2621 -15.2621 -8.4364 -8.4364 -7.8322 -7.8322 -4.0462 -4.0462 -2.6498 -2.6498 -2.6233 -2.6233 -0.2212 -0.2212 0.0083 0.0083 0.0574 0.0574 1.3446 1.3446 1.5882 1.5882 1.6257 1.6257 1.8608 1.8608 2.2304 2.2304 2.2971 2.2971 2.4432 2.4432 2.7313 2.7313 2.7899 2.7899 2.9473 2.9473 3.0254 3.0254 3.1177 3.1177 3.1697 3.1697 3.2382 3.2382 3.2972 3.2972 3.5383 3.5383 4.2323 4.2323 4.4999 4.4999 6.7258 6.7258 7.6449 7.6449 7.9363 7.9363 8.3828 8.3828 9.6833 9.6833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2152 ( 13426 PWs) bands (ev): -15.2561 -15.2561 -8.3077 -8.3077 -7.9699 -7.9699 -4.0790 -4.0790 -2.7359 -2.7359 -2.6561 -2.6561 -0.0487 -0.0487 0.1444 0.1444 0.2564 0.2564 0.9848 0.9848 1.1690 1.1690 1.3656 1.3656 2.0531 2.0531 2.3833 2.3833 2.5329 2.5329 2.6096 2.6096 2.7512 2.7512 2.8310 2.8310 2.9143 2.9143 2.9621 2.9621 3.0445 3.0445 3.1042 3.1042 3.2590 3.2590 3.3990 3.3990 3.5031 3.5031 3.9244 3.9244 4.3088 4.3088 6.6009 6.6009 8.1738 8.1738 8.4858 8.4858 9.2849 9.2849 9.7012 9.7012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4324 ev ! total energy = -449.75516925 Ry Harris-Foulkes estimate = -449.75516925 Ry estimated scf accuracy < 4.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -294.20953520 Ry hartree contribution = 196.64954925 Ry xc contribution = -150.38764295 Ry ewald contribution = -201.80754035 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsCu3S2.save init_run : 2.15s CPU 2.36s WALL ( 1 calls) electrons : 56.70s CPU 57.86s WALL ( 1 calls) Called by init_run: wfcinit : 1.60s CPU 1.70s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 47.54s CPU 48.38s WALL ( 10 calls) sum_band : 7.22s CPU 7.31s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 1.99s CPU 2.03s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.32s WALL ( 357 calls) cegterg : 42.26s CPU 42.65s WALL ( 170 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.97s WALL ( 170 calls) addusdens : 0.84s CPU 0.85s WALL ( 10 calls) Called by *egterg: h_psi : 29.52s CPU 29.65s WALL ( 747 calls) s_psi : 2.20s CPU 2.25s WALL ( 747 calls) g_psi : 0.09s CPU 0.09s WALL ( 560 calls) cdiaghg : 5.79s CPU 5.84s WALL ( 713 calls) cegterg:over : 2.17s CPU 2.06s WALL ( 560 calls) cegterg:upda : 1.77s CPU 1.88s WALL ( 560 calls) cegterg:last : 0.53s CPU 0.60s WALL ( 170 calls) cdiaghg:chol : 0.28s CPU 0.35s WALL ( 713 calls) cdiaghg:inve : 0.17s CPU 0.22s WALL ( 713 calls) cdiaghg:para : 0.27s CPU 0.39s WALL ( 1426 calls) Called by h_psi: h_psi:vloc : 23.87s CPU 24.19s WALL ( 747 calls) h_psi:vnl : 5.51s CPU 5.32s WALL ( 747 calls) add_vuspsi : 2.94s CPU 2.98s WALL ( 747 calls) General routines calbec : 3.45s CPU 3.11s WALL ( 917 calls) fft : 0.06s CPU 0.08s WALL ( 192 calls) fftw : 26.66s CPU 26.92s WALL ( 148540 calls) Parallel routines fft_scatter : 8.69s CPU 9.07s WALL ( 148732 calls) PWSCF : 1m 2.89s CPU 1m 7.21s WALL This run was terminated on: 17:32:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=