Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:39:45 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 68 31 8 4128 1245 184 Max 69 32 9 4133 1269 193 Sum 2479 1123 313 148705 45235 6825 bravais-lattice index = 14 lattice parameter (alat) = 9.2767 a.u. unit-cell volume = 1037.5377 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.276665 celldm(2)= 1.000000 celldm(3)= 1.500713 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 1.500713 ) 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 0.666350 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 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 1279 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Hg 12.00 200.59000 Hg( 1.00) Pb 14.00 207.20000 Pb( 1.00) Ca 10.00 40.07800 Ca( 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 ) ( -0.7503565 ) 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 ) ( 0.7503565 ) 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 ) ( -0.7503565 ) 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 ) ( -0.7503565 ) 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 ) ( 0.7503565 ) 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 ) ( 0.7503565 ) 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 ) ( 0.7503565 ) 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 ) ( -0.7503565 ) 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 ) ( 0.7503565 ) 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 ) ( 0.7503565 ) 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 ) ( -0.7503565 ) 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 ) ( -0.7503565 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2221166), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2221166), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2221166), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2221166), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2221166), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 148705 G-vectors FFT dimensions: ( 64, 64, 96) Smooth grid: 45235 G-vectors FFT dimensions: ( 45, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 320, 86) NL pseudopotentials 0.50 Mb ( 160, 204) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 4131) G-vector shells 0.01 Mb ( 1832) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 320, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 1.50 Mb ( 12288, 8) Initial potential from superposition of free atoms starting charge 71.98807, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 44.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 8.6 total cpu time spent up to now is 13.6 secs total energy = -619.56173781 Ry Harris-Foulkes estimate = -619.72561147 Ry estimated scf accuracy < 0.20993536 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 5.0 total cpu time spent up to now is 17.7 secs total energy = -619.63333156 Ry Harris-Foulkes estimate = -619.72591755 Ry estimated scf accuracy < 0.16816128 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 4.0 total cpu time spent up to now is 20.7 secs total energy = -619.66198678 Ry Harris-Foulkes estimate = -619.66367642 Ry estimated scf accuracy < 0.00365278 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.07E-06, avg # of iterations = 7.3 total cpu time spent up to now is 25.4 secs total energy = -619.66677375 Ry Harris-Foulkes estimate = -619.66752273 Ry estimated scf accuracy < 0.00202527 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.81E-06, avg # of iterations = 6.3 total cpu time spent up to now is 28.5 secs total energy = -619.66672100 Ry Harris-Foulkes estimate = -619.66690687 Ry estimated scf accuracy < 0.00060816 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 8.45E-07, avg # of iterations = 6.4 total cpu time spent up to now is 31.5 secs total energy = -619.66668441 Ry Harris-Foulkes estimate = -619.66677080 Ry estimated scf accuracy < 0.00018306 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 4.6 total cpu time spent up to now is 35.1 secs total energy = -619.66675433 Ry Harris-Foulkes estimate = -619.66675667 Ry estimated scf accuracy < 0.00000725 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 5.4 total cpu time spent up to now is 38.6 secs total energy = -619.66675382 Ry Harris-Foulkes estimate = -619.66675821 Ry estimated scf accuracy < 0.00000780 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 2.5 total cpu time spent up to now is 41.2 secs total energy = -619.66675494 Ry Harris-Foulkes estimate = -619.66675501 Ry estimated scf accuracy < 0.00000023 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-10, avg # of iterations = 5.1 total cpu time spent up to now is 45.5 secs total energy = -619.66675538 Ry Harris-Foulkes estimate = -619.66675540 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-11, avg # of iterations = 1.8 total cpu time spent up to now is 47.9 secs total energy = -619.66675538 Ry Harris-Foulkes estimate = -619.66675538 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-11, avg # of iterations = 4.4 total cpu time spent up to now is 51.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5641 PWs) bands (ev): -30.1793 -30.1793 -30.1684 -30.1684 -11.4885 -11.4885 -11.4387 -11.4387 -11.1364 -11.1364 -11.0719 -11.0719 -11.0532 -11.0532 -11.0496 -11.0496 -6.7803 -6.7803 -6.7703 -6.7703 -6.7267 -6.7267 -6.7140 -6.7140 -4.2710 -4.2710 -4.2625 -4.2625 -4.2021 -4.2021 -4.1935 -4.1935 -4.1809 -4.1809 -4.1741 -4.1741 0.8615 0.8615 1.6483 1.6483 2.5900 2.5900 2.6271 2.6271 2.9314 2.9314 3.2825 3.2825 4.1137 4.1137 4.1763 4.1763 4.5555 4.5555 4.6804 4.6804 4.7139 4.7139 5.1943 5.1943 7.3930 7.3930 9.5009 9.5009 9.8789 9.8789 10.6375 10.6375 10.6697 10.6697 11.2970 11.2970 12.4499 12.4499 12.7004 12.7004 12.7412 12.7412 13.0176 13.0176 13.1317 13.1317 14.0030 14.0629 14.0630 14.1180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2221 ( 5640 PWs) bands (ev): -30.1766 -30.1766 -30.1711 -30.1711 -11.4726 -11.4726 -11.4479 -11.4479 -11.1186 -11.1186 -11.0752 -11.0752 -11.0672 -11.0672 -11.0579 -11.0579 -6.7778 -6.7778 -6.7728 -6.7728 -6.7233 -6.7233 -6.7169 -6.7169 -4.2690 -4.2690 -4.2647 -4.2647 -4.1951 -4.1951 -4.1896 -4.1896 -4.1833 -4.1833 -4.1811 -4.1811 1.0653 1.0653 1.4698 1.4698 2.5989 2.5989 2.6174 2.6174 2.9644 2.9644 3.1239 3.1239 4.1276 4.1276 4.1586 4.1586 4.5839 4.5839 4.6462 4.6462 4.7274 4.7274 4.8853 4.8853 8.5325 8.5325 9.8467 9.8467 9.8927 9.8927 10.1989 10.1989 10.9308 10.9308 11.0359 11.0359 11.4760 11.4760 12.0177 12.0177 12.9219 12.9219 12.9852 12.9852 13.2868 13.2868 13.6438 13.6438 13.6611 13.6611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0763 0.0763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 5633 PWs) bands (ev): -30.1791 -30.1791 -30.1683 -30.1683 -11.4885 -11.4885 -11.4405 -11.4405 -11.1367 -11.1367 -11.0748 -11.0748 -11.0557 -11.0557 -11.0506 -11.0506 -6.7825 -6.7825 -6.7761 -6.7761 -6.7227 -6.7227 -6.7141 -6.7141 -4.2777 -4.2777 -4.2720 -4.2720 -4.2007 -4.2007 -4.1882 -4.1882 -4.1786 -4.1786 -4.1763 -4.1763 1.1414 1.1414 1.7407 1.7407 2.6774 2.6774 2.6814 2.6814 2.9340 2.9340 3.2747 3.2747 4.2187 4.2187 4.2331 4.2331 4.5671 4.5671 4.6437 4.6437 4.7255 4.7255 5.1916 5.1916 7.5022 7.5022 7.8803 7.8803 8.7117 8.7117 9.9040 9.9040 10.6645 10.6645 11.4540 11.4540 11.9461 11.9461 12.4103 12.4103 12.6931 12.6931 13.5831 13.5831 14.1187 14.1187 14.1551 14.1551 14.2286 14.2286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2948 0.2948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2221 ( 5641 PWs) bands (ev): -30.1764 -30.1764 -30.1710 -30.1710 -11.4732 -11.4732 -11.4493 -11.4493 -11.1191 -11.1191 -11.0763 -11.0763 -11.0697 -11.0697 -11.0605 -11.0605 -6.7809 -6.7809 -6.7777 -6.7777 -6.7203 -6.7203 -6.7160 -6.7160 -4.2764 -4.2764 -4.2735 -4.2735 -4.1964 -4.1964 -4.1884 -4.1884 -4.1805 -4.1805 -4.1771 -4.1771 1.3142 1.3142 1.6246 1.6246 2.6774 2.6774 2.6799 2.6799 2.9676 2.9676 3.1292 3.1292 4.2129 4.2129 4.2208 4.2208 4.5751 4.5751 4.6111 4.6111 4.7540 4.7540 4.9234 4.9234 7.6340 7.6340 8.2041 8.2041 9.1564 9.1564 10.1254 10.1254 10.5074 10.5074 11.3720 11.3720 11.7576 11.7576 12.1896 12.1896 13.1903 13.1903 13.3030 13.3030 13.6732 13.6732 13.8222 13.8222 14.1369 14.1370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 5620 PWs) bands (ev): -30.1788 -30.1788 -30.1681 -30.1681 -11.4887 -11.4887 -11.4435 -11.4435 -11.1372 -11.1372 -11.0796 -11.0796 -11.0598 -11.0598 -11.0520 -11.0520 -6.7872 -6.7872 -6.7836 -6.7836 -6.7170 -6.7170 -6.7143 -6.7143 -4.2898 -4.2898 -4.2848 -4.2848 -4.1972 -4.1972 -4.1931 -4.1931 -4.1728 -4.1728 -4.1715 -4.1715 1.6758 1.6758 1.8694 1.8694 2.8276 2.8276 2.8720 2.8720 2.9955 2.9955 3.2970 3.2970 4.4317 4.4317 4.4944 4.4944 4.5859 4.5859 4.6336 4.6336 4.7212 4.7212 5.1402 5.1402 5.8079 5.8079 6.7719 6.7719 8.9407 8.9407 9.4312 9.4312 9.6707 9.6707 10.7329 10.7329 10.8116 10.8116 12.7857 12.7857 13.3991 13.3991 13.7093 13.7094 14.1318 14.1318 14.7003 14.7006 15.0183 15.0195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2221 ( 5647 PWs) bands (ev): -30.1762 -30.1762 -30.1708 -30.1708 -11.4742 -11.4742 -11.4517 -11.4517 -11.1199 -11.1199 -11.0793 -11.0793 -11.0724 -11.0724 -11.0646 -11.0646 -6.7863 -6.7863 -6.7845 -6.7845 -6.7161 -6.7161 -6.7147 -6.7147 -4.2885 -4.2885 -4.2860 -4.2860 -4.1967 -4.1967 -4.1939 -4.1939 -4.1724 -4.1724 -4.1702 -4.1702 1.7596 1.7596 1.8582 1.8582 2.8320 2.8320 2.8537 2.8537 3.0546 3.0546 3.2104 3.2104 4.4263 4.4263 4.4606 4.4606 4.5845 4.5845 4.6109 4.6109 4.7828 4.7828 4.9775 4.9775 5.8565 5.8565 6.3297 6.3297 9.4647 9.4647 9.6040 9.6040 10.1150 10.1150 11.0807 11.0807 11.4190 11.4190 12.3608 12.3609 12.5108 12.5108 13.8910 13.8910 14.1732 14.1732 14.3736 14.3736 14.4238 14.4238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8448 0.8448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5646 PWs) bands (ev): -30.1789 -30.1789 -30.1682 -30.1682 -11.4887 -11.4887 -11.4429 -11.4429 -11.1372 -11.1372 -11.0785 -11.0785 -11.0591 -11.0591 -11.0520 -11.0520 -6.7851 -6.7851 -6.7835 -6.7835 -6.7179 -6.7179 -6.7143 -6.7143 -4.2884 -4.2884 -4.2814 -4.2814 -4.1995 -4.1995 -4.1907 -4.1907 -4.1742 -4.1742 -4.1723 -4.1723 1.5488 1.5488 1.8792 1.8792 2.7560 2.7560 2.8255 2.8255 2.9430 2.9430 3.3363 3.3363 4.3258 4.3258 4.4326 4.4326 4.5824 4.5824 4.6267 4.6267 4.7294 4.7294 5.2111 5.2111 6.2914 6.2914 7.2043 7.2043 8.5056 8.5056 8.7550 8.7550 9.7122 9.7122 11.0783 11.0783 12.4053 12.4053 12.8934 12.8934 12.9802 12.9802 13.6800 13.6800 14.0004 14.0004 14.5488 14.5488 14.8239 14.8239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2221 ( 5640 PWs) bands (ev): -30.1762 -30.1762 -30.1709 -30.1709 -11.4740 -11.4740 -11.4512 -11.4512 -11.1197 -11.1197 -11.0780 -11.0780 -11.0726 -11.0726 -11.0639 -11.0639 -6.7847 -6.7847 -6.7839 -6.7839 -6.7171 -6.7171 -6.7147 -6.7147 -4.2884 -4.2884 -4.2814 -4.2814 -4.1974 -4.1974 -4.1925 -4.1925 -4.1733 -4.1733 -4.1719 -4.1719 1.6471 1.6471 1.8586 1.8586 2.7565 2.7565 2.8177 2.8177 2.9747 2.9747 3.2429 3.2429 4.3180 4.3180 4.4105 4.4105 4.5677 4.5677 4.6047 4.6047 4.7807 4.7807 4.9801 4.9801 6.3780 6.3780 6.8250 6.8250 8.8357 8.8357 9.3241 9.3241 9.9135 9.9135 11.5388 11.5388 12.2972 12.2972 12.7122 12.7122 13.1605 13.1605 13.3191 13.3191 13.9823 13.9823 14.2748 14.2748 14.3714 14.3714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 5656 PWs) bands (ev): -30.1788 -30.1788 -30.1681 -30.1681 -11.4889 -11.4889 -11.4444 -11.4444 -11.1375 -11.1375 -11.0807 -11.0807 -11.0612 -11.0612 -11.0528 -11.0528 -6.7884 -6.7884 -6.7862 -6.7862 -6.7164 -6.7164 -6.7132 -6.7132 -4.2969 -4.2969 -4.2849 -4.2849 -4.2008 -4.2008 -4.1929 -4.1929 -4.1702 -4.1702 -4.1689 -4.1689 1.7613 1.7613 2.0405 2.0405 2.8436 2.8436 2.8878 2.8878 2.9320 2.9320 3.5402 3.5402 4.4911 4.4911 4.5845 4.5845 4.6051 4.6051 4.6187 4.6187 4.8251 4.8251 5.0175 5.0175 5.7641 5.7641 6.2153 6.2153 7.8685 7.8685 9.0787 9.0787 9.6496 9.6496 10.2783 10.2783 12.4008 12.4008 13.3904 13.3904 13.5517 13.5517 13.8169 13.8169 14.0112 14.0112 14.2011 14.2011 14.6022 14.6022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2221 ( 5665 PWs) bands (ev): -30.1761 -30.1761 -30.1708 -30.1708 -11.4746 -11.4746 -11.4525 -11.4525 -11.1201 -11.1201 -11.0789 -11.0789 -11.0746 -11.0746 -11.0659 -11.0659 -6.7879 -6.7879 -6.7867 -6.7867 -6.7161 -6.7161 -6.7131 -6.7131 -4.2966 -4.2966 -4.2849 -4.2849 -4.1993 -4.1993 -4.1944 -4.1944 -4.1696 -4.1696 -4.1683 -4.1683 1.7927 1.7927 2.0845 2.0845 2.8466 2.8466 2.8747 2.8747 2.9227 2.9227 3.5383 3.5383 4.4745 4.4745 4.5496 4.5496 4.6080 4.6080 4.6221 4.6221 4.8264 4.8264 5.0565 5.0565 5.5966 5.5966 5.8663 5.8663 8.1479 8.1479 8.8150 8.8150 10.5615 10.5615 11.1108 11.1108 12.3471 12.3471 12.6957 12.6957 13.4688 13.4688 13.8003 13.8003 14.1574 14.1574 14.3053 14.3053 14.3410 14.3410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.4421 ev ! total energy = -619.66675538 Ry Harris-Foulkes estimate = -619.66675538 Ry estimated scf accuracy < 4.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -137.58759034 Ry hartree contribution = 117.62570488 Ry xc contribution = -153.16934207 Ry ewald contribution = -446.53526487 Ry smearing contrib. (-TS) = -0.00026298 Ry convergence has been achieved in 12 iterations Writing output data file CaHgPb.save init_run : 1.57s CPU 1.78s WALL ( 1 calls) electrons : 43.36s CPU 46.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.72s CPU 0.78s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 35.21s CPU 35.95s WALL ( 13 calls) sum_band : 5.81s CPU 6.98s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.10s WALL ( 13 calls) newd : 2.22s CPU 3.53s WALL ( 13 calls) mix_rho : 0.07s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.10s WALL ( 270 calls) cegterg : 33.95s CPU 34.38s WALL ( 130 calls) Called by sum_band: sum_band:bec : 0.88s CPU 0.90s WALL ( 130 calls) addusdens : 1.59s CPU 2.70s WALL ( 13 calls) Called by *egterg: h_psi : 17.66s CPU 17.90s WALL ( 838 calls) s_psi : 1.50s CPU 1.52s WALL ( 838 calls) g_psi : 0.07s CPU 0.04s WALL ( 698 calls) cdiaghg : 11.41s CPU 11.52s WALL ( 818 calls) cegterg:over : 1.42s CPU 1.42s WALL ( 698 calls) cegterg:upda : 1.16s CPU 1.26s WALL ( 698 calls) cegterg:last : 0.40s CPU 0.40s WALL ( 140 calls) cdiaghg:chol : 0.72s CPU 0.68s WALL ( 818 calls) cdiaghg:inve : 0.43s CPU 0.48s WALL ( 818 calls) cdiaghg:para : 0.86s CPU 0.89s WALL ( 1636 calls) Called by h_psi: h_psi:vloc : 14.48s CPU 14.67s WALL ( 838 calls) h_psi:vnl : 3.11s CPU 3.16s WALL ( 838 calls) add_vuspsi : 1.69s CPU 1.72s WALL ( 838 calls) General routines calbec : 1.89s CPU 1.89s WALL ( 968 calls) fft : 0.42s CPU 0.42s WALL ( 397 calls) ffts : 0.03s CPU 0.02s WALL ( 104 calls) fftw : 15.56s CPU 15.63s WALL ( 156788 calls) interpolate : 0.08s CPU 0.08s WALL ( 104 calls) Parallel routines fft_scatter : 5.28s CPU 5.35s WALL ( 157289 calls) PWSCF : 48.49s CPU 53.33s WALL This run was terminated on: 16:40:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=