Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:53:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 159 45 13 10255 1571 243 Max 160 46 14 10260 1602 248 Sum 5753 1649 481 369305 56963 8827 bravais-lattice index = 14 lattice parameter (alat) = 10.6382 a.u. unit-cell volume = 1353.4239 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 639.0000 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)= 10.638175 celldm(2)= 1.000000 celldm(3)= 1.124171 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 1.124171 ) 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 0.889544 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) H 1.00 1.00790 H( 1.00) B 3.00 10.81100 B( 1.00) 8 Sym. Ops. (no inversion) found ( 4 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 ) ( 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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5620857 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5620857 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5620857 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5620857 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_4v (4mm) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2s_v 2s_d -C2 -2s_v -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 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 2C4 3 4 90 deg rotation - cart. axis [0,0,-1] -2C4 -3 -4 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 5 -5 6 -6 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 7 -7 -8 8 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2223860), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4447721), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2223860), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.4447721), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2223860), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.4447721), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2223860), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.4447721), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2223860), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.4447721), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2223860), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.4447721), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 369305 G-vectors FFT dimensions: ( 90, 90, 100) Smooth grid: 56963 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 416, 62) NL pseudopotentials 0.50 Mb ( 208, 156) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.08 Mb ( 10260) G-vector shells 0.04 Mb ( 4593) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.57 Mb ( 416, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.30 Mb ( 156, 2, 62) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 51.99099, renormalised to 52.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 10.7 secs total energy = -244.16282330 Ry Harris-Foulkes estimate = -245.22959018 Ry estimated scf accuracy < 1.81846849 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-03, avg # of iterations = 2.0 total cpu time spent up to now is 15.4 secs total energy = -244.51054023 Ry Harris-Foulkes estimate = -244.68885509 Ry estimated scf accuracy < 0.30670943 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-04, avg # of iterations = 2.6 total cpu time spent up to now is 20.3 secs total energy = -244.57652366 Ry Harris-Foulkes estimate = -244.58173930 Ry estimated scf accuracy < 0.01234346 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-05, avg # of iterations = 6.2 total cpu time spent up to now is 27.6 secs total energy = -244.58082627 Ry Harris-Foulkes estimate = -244.58239382 Ry estimated scf accuracy < 0.00303759 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-06, avg # of iterations = 2.2 total cpu time spent up to now is 32.2 secs total energy = -244.58114346 Ry Harris-Foulkes estimate = -244.58129046 Ry estimated scf accuracy < 0.00028038 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-07, avg # of iterations = 4.2 total cpu time spent up to now is 37.7 secs total energy = -244.58127156 Ry Harris-Foulkes estimate = -244.58128987 Ry estimated scf accuracy < 0.00005834 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 1.8 total cpu time spent up to now is 41.5 secs total energy = -244.58126931 Ry Harris-Foulkes estimate = -244.58127494 Ry estimated scf accuracy < 0.00001097 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-08, avg # of iterations = 3.0 total cpu time spent up to now is 47.1 secs total energy = -244.58127355 Ry Harris-Foulkes estimate = -244.58127427 Ry estimated scf accuracy < 0.00000174 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-09, avg # of iterations = 2.0 total cpu time spent up to now is 51.4 secs total energy = -244.58127364 Ry Harris-Foulkes estimate = -244.58127371 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-10, avg # of iterations = 3.1 total cpu time spent up to now is 56.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7133 PWs) bands (ev): -8.4196 -8.4196 -7.7523 -7.7523 -7.7262 -7.7262 -7.5009 -7.5009 -7.3185 -7.3185 -7.3115 -7.3115 -6.7833 -6.7833 -6.7525 -6.7525 -6.7166 -6.7166 -6.6915 -6.6915 -6.5848 -6.5848 -5.9893 -5.9893 -5.5215 -5.5215 -5.4401 -5.4401 -4.6685 -4.6685 -2.6502 -2.6502 -2.2432 -2.2432 -2.2104 -2.2104 -2.1519 -2.1519 -1.8760 -1.8760 -1.4302 -1.4302 -0.8319 -0.8319 -0.8311 -0.8311 -0.3380 -0.3380 -0.2836 -0.2836 -0.2571 -0.2571 3.4593 3.4593 4.8459 4.8459 5.2551 5.2551 5.3203 5.3203 6.9847 6.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2224 ( 7134 PWs) bands (ev): -8.2978 -8.2978 -7.7992 -7.7992 -7.7184 -7.7184 -7.5832 -7.5832 -7.2895 -7.2895 -7.2581 -7.2581 -6.8506 -6.8506 -6.8167 -6.8167 -6.6927 -6.6927 -6.6797 -6.6797 -6.5631 -6.5631 -6.2909 -6.2909 -5.4829 -5.4829 -5.4268 -5.4268 -4.1951 -4.1951 -2.8909 -2.8909 -2.2381 -2.2381 -2.1970 -2.1970 -2.0259 -2.0259 -1.8192 -1.8192 -1.5049 -1.5049 -0.7840 -0.7840 -0.7816 -0.7816 -0.7030 -0.7030 -0.3784 -0.3784 -0.3590 -0.3590 3.9999 3.9999 5.0256 5.0256 5.6788 5.6788 5.7364 5.7364 7.0832 7.2156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4448 ( 7170 PWs) bands (ev): -8.0096 -8.0096 -8.0096 -8.0096 -7.6822 -7.6822 -7.6822 -7.6822 -7.2347 -7.2347 -7.2347 -7.2347 -6.9150 -6.9150 -6.9150 -6.9150 -6.6735 -6.6735 -6.6735 -6.6735 -6.5074 -6.5074 -6.5074 -6.5074 -5.4284 -5.4284 -5.4284 -5.4284 -3.4710 -3.4710 -3.4710 -3.4710 -2.2566 -2.2566 -2.2566 -2.2566 -1.6719 -1.6719 -1.6719 -1.6719 -1.4289 -1.4289 -1.4289 -1.4289 -0.6246 -0.6246 -0.6246 -0.6246 -0.5694 -0.5694 -0.5694 -0.5694 4.9431 4.9431 4.9431 4.9431 6.3848 6.3848 6.3848 6.3848 6.9396 6.9396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 7127 PWs) bands (ev): -8.2865 -8.2633 -7.8334 -7.7821 -7.7092 -7.6893 -7.5872 -7.4874 -7.3626 -7.3478 -7.2427 -7.2371 -6.8898 -6.8333 -6.7759 -6.7704 -6.7218 -6.6933 -6.6558 -6.6464 -6.6141 -6.5420 -6.2134 -6.1553 -5.7069 -5.6156 -5.4680 -5.4383 -4.2027 -4.1792 -2.9856 -2.9451 -2.4402 -2.4249 -2.2801 -2.2585 -1.8423 -1.8352 -1.6268 -1.6047 -1.2912 -1.2841 -0.9811 -0.9803 -0.8708 -0.8701 -0.6174 -0.6029 -0.5103 -0.5085 -0.4781 -0.4443 4.0133 4.0177 5.1398 5.1524 5.5127 5.5278 5.5984 5.6006 7.4926 7.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2224 ( 7140 PWs) bands (ev): -8.1882 -8.1664 -7.8560 -7.8067 -7.7167 -7.6914 -7.6356 -7.5550 -7.3309 -7.3297 -7.1822 -7.1588 -6.9672 -6.9294 -6.7891 -6.7734 -6.7070 -6.7034 -6.6455 -6.6288 -6.5825 -6.5260 -6.3200 -6.2892 -5.7593 -5.6974 -5.5011 -5.4827 -3.8715 -3.8672 -3.1588 -3.1231 -2.4124 -2.4017 -2.2640 -2.2490 -1.8476 -1.8472 -1.4505 -1.4448 -1.3039 -1.3022 -1.0318 -1.0303 -0.8922 -0.8882 -0.8297 -0.8247 -0.5872 -0.5760 -0.3778 -0.3691 4.2532 4.2544 5.2412 5.2441 5.9001 5.9098 6.0414 6.0530 7.3942 7.4060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.4448 ( 7138 PWs) bands (ev): -7.9919 -7.9919 -7.9392 -7.9392 -7.6923 -7.6923 -7.6586 -7.6586 -7.2965 -7.2965 -7.0784 -7.0784 -7.0433 -7.0433 -6.8444 -6.8444 -6.6907 -6.6907 -6.6222 -6.6222 -6.5171 -6.5171 -6.4649 -6.4649 -5.6622 -5.6622 -5.5866 -5.5866 -3.4541 -3.4541 -3.4229 -3.4229 -2.3517 -2.3517 -2.3154 -2.3154 -1.6168 -1.6168 -1.5825 -1.5825 -1.2742 -1.2742 -1.2662 -1.2662 -0.7677 -0.7677 -0.7423 -0.7423 -0.5948 -0.5948 -0.5811 -0.5811 4.9154 4.9154 4.9438 4.9438 6.5801 6.5801 6.6262 6.6262 7.3191 7.3192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 7094 PWs) bands (ev): -8.0066 -8.0066 -7.9369 -7.9369 -7.6850 -7.6850 -7.5994 -7.5994 -7.2957 -7.2957 -7.2653 -7.2653 -6.9024 -6.9024 -6.8453 -6.8453 -6.6942 -6.6942 -6.6484 -6.6484 -6.5453 -6.5453 -6.4569 -6.4569 -5.5343 -5.5343 -5.4840 -5.4840 -3.5920 -3.5920 -3.5665 -3.5665 -2.3833 -2.3833 -2.3783 -2.3783 -1.4333 -1.4333 -1.4192 -1.4192 -1.0727 -1.0727 -1.0673 -1.0673 -0.9750 -0.9750 -0.9476 -0.9476 -0.7922 -0.7922 -0.7869 -0.7869 5.0091 5.0091 5.0264 5.0264 5.9335 5.9335 5.9574 5.9574 8.0158 8.0315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2224 ( 7124 PWs) bands (ev): -7.9890 -7.9646 -7.9577 -7.8728 -7.7239 -7.6614 -7.6337 -7.6032 -7.3217 -7.2883 -7.1758 -7.1589 -7.0110 -6.9351 -6.8149 -6.7823 -6.6905 -6.6701 -6.6607 -6.6547 -6.5272 -6.5052 -6.4538 -6.4290 -5.7525 -5.6596 -5.6499 -5.6460 -3.5153 -3.4821 -3.4802 -3.4797 -2.3474 -2.3419 -2.3313 -2.3186 -1.5781 -1.5549 -1.5433 -1.5160 -1.1001 -1.0971 -1.0893 -1.0830 -1.0145 -1.0106 -1.0039 -0.9941 -0.6224 -0.5989 -0.5904 -0.5893 4.9338 4.9525 4.9735 4.9738 6.3266 6.3450 6.3533 6.3649 7.6133 7.6479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.4448 ( 7128 PWs) bands (ev): -7.9607 -7.9607 -7.8884 -7.8884 -7.6922 -7.6922 -7.6372 -7.6372 -7.2344 -7.2344 -7.1981 -7.1981 -6.8845 -6.8845 -6.8688 -6.8688 -6.6583 -6.6583 -6.6575 -6.6575 -6.4645 -6.4645 -6.4258 -6.4258 -5.9019 -5.9019 -5.8029 -5.8029 -3.4048 -3.4048 -3.3864 -3.3864 -2.2766 -2.2766 -2.2561 -2.2561 -1.7877 -1.7877 -1.7483 -1.7483 -1.1573 -1.1573 -1.1449 -1.1449 -0.7944 -0.7944 -0.7766 -0.7766 -0.5798 -0.5798 -0.5634 -0.5634 4.9026 4.9026 4.9156 4.9156 6.9435 6.9435 6.9804 6.9804 7.3079 7.3079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 7106 PWs) bands (ev): -8.1739 -8.1396 -7.8253 -7.8007 -7.7659 -7.7015 -7.5984 -7.5818 -7.3452 -7.3176 -7.1815 -7.1435 -6.9844 -6.8454 -6.8277 -6.7973 -6.6970 -6.6790 -6.6661 -6.6286 -6.5412 -6.5305 -6.2352 -6.1970 -5.6928 -5.6817 -5.6175 -5.5537 -4.0043 -3.9669 -3.2753 -3.2645 -2.4344 -2.4331 -2.3356 -2.3212 -1.7874 -1.7794 -1.6202 -1.6044 -1.2450 -1.2075 -0.9540 -0.9529 -0.9237 -0.9148 -0.7262 -0.7244 -0.6689 -0.6475 -0.2578 -0.2449 4.3422 4.3432 5.3396 5.3398 5.6758 5.7040 5.9917 5.9930 7.5558 7.5683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2224 ( 7136 PWs) bands (ev): -8.0977 -8.0663 -7.8433 -7.8148 -7.7512 -7.7369 -7.6085 -7.5921 -7.3426 -7.3418 -7.1029 -7.0842 -7.0380 -6.9633 -6.7815 -6.7693 -6.7104 -6.6943 -6.6492 -6.6350 -6.5179 -6.5111 -6.3028 -6.2983 -5.7108 -5.7026 -5.5775 -5.5731 -4.1010 -4.0980 -3.1021 -3.0923 -2.6930 -2.6876 -2.4131 -2.4088 -1.6008 -1.5823 -1.3960 -1.3843 -1.3663 -1.3469 -0.9568 -0.9521 -0.9012 -0.8859 -0.6678 -0.6667 -0.5667 -0.5595 -0.3291 -0.3180 4.2386 4.2402 5.3932 5.4085 6.1999 6.2035 6.2634 6.2848 7.2626 7.2893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.4448 ( 7144 PWs) bands (ev): -7.9749 -7.9599 -7.8821 -7.8715 -7.7717 -7.7146 -7.6661 -7.5889 -7.3468 -7.2681 -7.2172 -7.0406 -7.0133 -6.9138 -6.8294 -6.8062 -6.7034 -6.6699 -6.6542 -6.6401 -6.4951 -6.4763 -6.4393 -6.3762 -5.7449 -5.7237 -5.5412 -5.5311 -4.1974 -4.1639 -2.9820 -2.9556 -2.8817 -2.8803 -2.5092 -2.4999 -1.5862 -1.5643 -1.2014 -1.1864 -1.1275 -1.1205 -0.9697 -0.9594 -0.9116 -0.9067 -0.6490 -0.6475 -0.5386 -0.5374 -0.4786 -0.4645 4.3322 4.3374 5.3597 5.3929 6.6109 6.6681 6.7441 6.7459 7.2387 7.2472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 7116 PWs) bands (ev): -7.9546 -7.9546 -7.8918 -7.8918 -7.7327 -7.7327 -7.6731 -7.6731 -7.2766 -7.2766 -7.1032 -7.1032 -6.9871 -6.9871 -6.8441 -6.8441 -6.6748 -6.6748 -6.6061 -6.6061 -6.4848 -6.4848 -6.4171 -6.4171 -5.6611 -5.6611 -5.5948 -5.5948 -3.7064 -3.7064 -3.6712 -3.6712 -2.4440 -2.4440 -2.4053 -2.4053 -1.7080 -1.7080 -1.6820 -1.6820 -1.1333 -1.1333 -1.1062 -1.1062 -0.7516 -0.7516 -0.7436 -0.7436 -0.5087 -0.5087 -0.4899 -0.4899 5.1004 5.1004 5.1285 5.1285 6.2412 6.2412 6.2747 6.2747 7.9411 7.9411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2224 ( 7114 PWs) bands (ev): -7.9489 -7.9223 -7.9103 -7.8362 -7.7585 -7.7288 -7.6739 -7.6134 -7.3352 -7.3234 -7.1253 -7.0752 -6.9695 -6.9658 -6.8015 -6.7895 -6.7192 -6.6705 -6.6202 -6.6102 -6.5376 -6.4485 -6.3473 -6.3370 -5.7806 -5.7256 -5.5813 -5.5516 -4.2249 -4.2226 -3.3048 -3.2700 -2.7317 -2.7092 -2.6061 -2.5839 -1.5905 -1.5895 -1.4166 -1.3772 -1.0374 -1.0360 -0.9044 -0.9044 -0.6856 -0.6708 -0.6694 -0.6665 -0.5705 -0.5661 -0.4816 -0.4589 4.3802 4.3823 5.5285 5.5509 6.3251 6.3380 6.6010 6.6219 7.5780 7.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.4448 ( 7136 PWs) bands (ev): -7.9432 -7.9026 -7.8913 -7.8139 -7.7702 -7.7273 -7.6551 -7.5707 -7.3471 -7.3434 -7.2187 -7.1399 -6.8747 -6.8401 -6.7997 -6.7959 -6.7296 -6.6884 -6.6301 -6.6190 -6.5591 -6.4609 -6.2309 -6.1956 -5.8052 -5.7682 -5.7587 -5.6318 -4.3615 -4.3397 -3.2390 -3.1992 -2.9420 -2.9222 -2.8529 -2.8285 -1.2261 -1.1811 -1.1737 -1.1560 -1.0092 -0.9954 -0.9351 -0.9334 -0.6247 -0.6212 -0.5694 -0.5575 -0.5573 -0.5325 -0.5062 -0.4834 4.0581 4.0589 5.5663 5.6154 6.4114 6.4525 6.6013 6.6517 7.5151 7.5265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 7104 PWs) bands (ev): -7.8393 -7.8393 -7.8393 -7.8393 -7.7932 -7.7932 -7.7932 -7.7932 -7.1401 -7.1401 -7.1401 -7.1401 -6.9130 -6.9130 -6.9130 -6.9130 -6.6230 -6.6230 -6.6230 -6.6230 -6.3458 -6.3458 -6.3458 -6.3458 -5.8161 -5.8161 -5.8161 -5.8161 -3.7193 -3.7193 -3.7193 -3.7193 -2.6081 -2.6081 -2.6081 -2.6081 -1.5345 -1.5345 -1.5345 -1.5345 -1.4641 -1.4641 -1.4641 -1.4641 -0.4357 -0.4357 -0.4357 -0.4357 -0.3644 -0.3644 -0.3644 -0.3644 5.2533 5.2533 5.2533 5.2533 6.7276 6.7276 6.7276 6.7276 7.5236 7.5236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2224 ( 7088 PWs) bands (ev): -7.8605 -7.8605 -7.8565 -7.8565 -7.7661 -7.7661 -7.7159 -7.7159 -7.2538 -7.2538 -7.1914 -7.1914 -6.8686 -6.8686 -6.8215 -6.8215 -6.6653 -6.6653 -6.6350 -6.6350 -6.4803 -6.4803 -6.0784 -6.0784 -5.7709 -5.7709 -5.6928 -5.6928 -4.4978 -4.4978 -3.4286 -3.4286 -2.9833 -2.9833 -2.9410 -2.9410 -1.2358 -1.2358 -1.1823 -1.1823 -1.1582 -1.1582 -1.0960 -1.0960 -0.4252 -0.4252 -0.4218 -0.4218 -0.3807 -0.3807 -0.3476 -0.3476 4.1701 4.1701 5.9410 5.9410 6.3652 6.3652 6.4792 6.4792 7.2433 7.2433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.4448 ( 7112 PWs) bands (ev): -7.8794 -7.8794 -7.8594 -7.8594 -7.7175 -7.7175 -7.6626 -7.6626 -7.3308 -7.3308 -7.2572 -7.2572 -6.8185 -6.8185 -6.7606 -6.7606 -6.7074 -6.7074 -6.6597 -6.6597 -6.5162 -6.5162 -5.8164 -5.8164 -5.6946 -5.6946 -5.5830 -5.5830 -5.0097 -5.0097 -3.4717 -3.4717 -3.2528 -3.2528 -3.2030 -3.2030 -0.9155 -0.9155 -0.8958 -0.8958 -0.8589 -0.8589 -0.8526 -0.8526 -0.4136 -0.4136 -0.4097 -0.4097 -0.3876 -0.3876 -0.3401 -0.3401 3.5894 3.5894 6.0067 6.0067 6.1103 6.1103 6.2122 6.2122 7.1816 7.1816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.8692 ev ! total energy = -244.58127369 Ry Harris-Foulkes estimate = -244.58127370 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -125.14549318 Ry hartree contribution = 86.66728347 Ry xc contribution = -68.86899750 Ry ewald contribution = -137.23406648 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CdxBH4x2.save init_run : 6.01s CPU 3.44s WALL ( 1 calls) electrons : 96.08s CPU 51.69s WALL ( 1 calls) Called by init_run: wfcinit : 3.79s CPU 1.97s WALL ( 1 calls) potinit : 0.44s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 75.66s CPU 39.93s WALL ( 10 calls) sum_band : 15.00s CPU 8.31s WALL ( 10 calls) v_of_rho : 0.41s CPU 0.22s WALL ( 11 calls) v_h : 0.04s CPU 0.02s WALL ( 11 calls) v_xc : 0.37s CPU 0.20s WALL ( 11 calls) newd : 4.85s CPU 3.18s WALL ( 11 calls) mix_rho : 0.22s CPU 0.12s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.17s WALL ( 378 calls) cegterg : 73.52s CPU 38.82s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.70s CPU 0.86s WALL ( 180 calls) addusdens : 3.40s CPU 2.25s WALL ( 10 calls) Called by *egterg: h_psi : 49.04s CPU 25.89s WALL ( 737 calls) s_psi : 2.87s CPU 1.48s WALL ( 737 calls) g_psi : 0.14s CPU 0.05s WALL ( 539 calls) cdiaghg : 15.88s CPU 8.53s WALL ( 719 calls) cegterg:over : 3.23s CPU 1.68s WALL ( 539 calls) cegterg:upda : 2.42s CPU 1.27s WALL ( 539 calls) cegterg:last : 0.80s CPU 0.43s WALL ( 180 calls) cdiaghg:chol : 0.94s CPU 0.49s WALL ( 719 calls) cdiaghg:inve : 0.60s CPU 0.31s WALL ( 719 calls) cdiaghg:para : 0.94s CPU 0.52s WALL ( 1438 calls) Called by h_psi: h_psi:vloc : 42.12s CPU 22.29s WALL ( 737 calls) h_psi:vnl : 6.72s CPU 3.50s WALL ( 737 calls) add_vuspsi : 3.45s CPU 1.83s WALL ( 737 calls) General routines calbec : 4.33s CPU 2.24s WALL ( 917 calls) fft : 0.92s CPU 0.49s WALL ( 325 calls) ffts : 0.09s CPU 0.04s WALL ( 84 calls) fftw : 43.80s CPU 23.18s WALL ( 151992 calls) interpolate : 0.27s CPU 0.14s WALL ( 84 calls) Parallel routines fft_scatter : 20.18s CPU 10.64s WALL ( 152401 calls) PWSCF : 1m45.18s CPU 0m59.39s WALL This run was terminated on: 18:54:32 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=