Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 7:59: 2 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 77 20 3810 3810 531 Max 78 78 21 3814 3814 536 Sum 5587 5587 1507 274441 274441 38517 bravais-lattice index = 14 lattice parameter (alat) = 14.0114 a.u. unit-cell volume = 1945.0412 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.011391 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 PseudoPot. # 4 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Li 3.00 6.94100 Li( 1.00) Cl 7.00 35.45300 Cl( 1.00) Cs 9.00 132.90550 Cs( 1.00) Y 11.00 88.90590 Y( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 13 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 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 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 = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 274441 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.29 Mb ( 962, 88) NL pseudopotentials 2.76 Mb ( 481, 376) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 3814) G-vector shells 0.01 Mb ( 1134) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.17 Mb ( 962, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 1.01 Mb ( 376, 2, 88) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 73.91490, renormalised to 74.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 159.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.60E-04, avg # of iterations = 2.3 total cpu time spent up to now is 33.8 secs total energy = -386.28940213 Ry Harris-Foulkes estimate = -386.57411645 Ry estimated scf accuracy < 0.41342404 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 3.5 total cpu time spent up to now is 50.2 secs total energy = -386.38106848 Ry Harris-Foulkes estimate = -386.48849171 Ry estimated scf accuracy < 0.19070110 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 4.7 total cpu time spent up to now is 65.2 secs total energy = -386.43116300 Ry Harris-Foulkes estimate = -386.44510417 Ry estimated scf accuracy < 0.03045915 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-05, avg # of iterations = 6.5 total cpu time spent up to now is 81.2 secs total energy = -386.43786089 Ry Harris-Foulkes estimate = -386.43781792 Ry estimated scf accuracy < 0.00101440 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 10.8 total cpu time spent up to now is 101.7 secs total energy = -386.43810490 Ry Harris-Foulkes estimate = -386.43807842 Ry estimated scf accuracy < 0.00003828 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-08, avg # of iterations = 3.6 total cpu time spent up to now is 117.0 secs total energy = -386.43811624 Ry Harris-Foulkes estimate = -386.43811557 Ry estimated scf accuracy < 0.00000063 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-10, avg # of iterations = 4.0 total cpu time spent up to now is 136.2 secs total energy = -386.43811701 Ry Harris-Foulkes estimate = -386.43811695 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-11, avg # of iterations = 2.7 total cpu time spent up to now is 150.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 34333 PWs) bands (ev): -41.3232 -41.3232 -37.9792 -37.9792 -19.0208 -19.0208 -17.6083 -17.6083 -17.6083 -17.6083 -14.9268 -14.9268 -14.8981 -14.8981 -10.4262 -10.4262 -10.0176 -10.0176 -10.0176 -10.0176 -10.0051 -10.0051 -9.9717 -9.9717 -9.9717 -9.9717 -3.8408 -3.8408 -3.7172 -3.7172 -2.5340 -2.5340 -2.5340 -2.5340 -2.3265 -2.3265 -2.3265 -2.3265 -0.3246 -0.3246 0.8448 0.8448 0.9195 0.9195 0.9195 0.9195 1.1016 1.1016 1.1016 1.1016 1.1162 1.1162 1.2774 1.2774 1.2774 1.2774 1.9730 1.9730 1.9730 1.9730 2.0293 2.0293 2.2771 2.2771 2.4534 2.4534 2.4534 2.4534 2.5477 2.5477 2.6134 2.6134 2.6134 2.6134 7.5198 7.5198 7.5198 7.5198 7.5702 7.5702 8.4640 8.4640 8.9245 8.9245 8.9246 8.9246 9.4134 9.4135 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 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 34369 PWs) bands (ev): -41.3232 -41.3232 -37.9792 -37.9792 -19.0209 -19.0209 -17.6085 -17.6085 -17.6082 -17.6082 -14.9212 -14.9212 -14.9011 -14.9011 -10.3830 -10.3830 -10.0751 -10.0751 -10.0719 -10.0719 -10.0525 -10.0525 -9.9368 -9.9368 -9.9179 -9.9179 -3.7899 -3.7899 -3.7031 -3.7031 -2.4736 -2.4736 -2.4189 -2.4189 -2.3233 -2.3233 -2.2737 -2.2737 -0.1386 -0.1386 0.6908 0.6908 0.7104 0.7104 0.7123 0.7123 1.0884 1.0884 1.2264 1.2264 1.2902 1.2902 1.3485 1.3485 1.3763 1.3763 1.8170 1.8170 1.8349 1.8349 1.9489 1.9489 2.0735 2.0735 2.3145 2.3145 2.4005 2.4005 2.4102 2.4102 2.4602 2.4602 2.5039 2.5039 7.6407 7.6407 7.6713 7.6713 7.7149 7.7149 9.0315 9.0315 9.3513 9.3513 9.3523 9.3524 9.6114 9.6129 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 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 34344 PWs) bands (ev): -41.3232 -41.3232 -37.9792 -37.9792 -19.0209 -19.0209 -17.6086 -17.6086 -17.6082 -17.6082 -14.9102 -14.9102 -14.9095 -14.9095 -10.3078 -10.3078 -10.1534 -10.1534 -10.1018 -10.1018 -10.1015 -10.1015 -9.9109 -9.9109 -9.8888 -9.8888 -3.7158 -3.7158 -3.7123 -3.7123 -2.3729 -2.3729 -2.3586 -2.3586 -2.2553 -2.2553 -2.2525 -2.2525 0.1113 0.1113 0.4796 0.4796 0.6058 0.6058 0.6161 0.6161 1.1184 1.1184 1.3229 1.3229 1.3536 1.3536 1.3634 1.3634 1.4933 1.4933 1.4979 1.4979 1.6539 1.6539 1.6911 1.6911 2.2089 2.2089 2.2446 2.2446 2.2850 2.2850 2.2861 2.2861 2.3097 2.3097 2.3722 2.3722 7.7389 7.7389 7.8006 7.8006 7.8395 7.8395 9.6175 9.6175 9.6296 9.6296 9.7882 9.7882 9.8841 9.8841 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 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 34369 PWs) bands (ev): -41.3232 -41.3232 -37.9792 -37.9792 -19.0209 -19.0209 -17.6085 -17.6085 -17.6082 -17.6082 -14.9212 -14.9212 -14.9011 -14.9011 -10.3830 -10.3830 -10.0751 -10.0751 -10.0719 -10.0719 -10.0525 -10.0525 -9.9368 -9.9368 -9.9179 -9.9179 -3.7899 -3.7899 -3.7031 -3.7031 -2.4736 -2.4736 -2.4189 -2.4189 -2.3233 -2.3233 -2.2737 -2.2737 -0.1386 -0.1386 0.6908 0.6908 0.7104 0.7104 0.7123 0.7123 1.0884 1.0884 1.2264 1.2264 1.2902 1.2902 1.3485 1.3485 1.3763 1.3763 1.8170 1.8170 1.8349 1.8349 1.9489 1.9489 2.0735 2.0735 2.3145 2.3145 2.4005 2.4005 2.4102 2.4102 2.4602 2.4602 2.5039 2.5039 7.6407 7.6407 7.6713 7.6713 7.7149 7.7149 9.0315 9.0315 9.3513 9.3513 9.3523 9.3524 9.6114 9.6133 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 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 34368 PWs) bands (ev): -41.3232 -41.3232 -37.9792 -37.9792 -19.0209 -19.0209 -17.6084 -17.6084 -17.6083 -17.6083 -14.9201 -14.9201 -14.9014 -14.9014 -10.3760 -10.3760 -10.1338 -10.1338 -10.0148 -10.0148 -10.0041 -10.0041 -9.9788 -9.9788 -9.9391 -9.9391 -3.7753 -3.7753 -3.6948 -3.6948 -2.4469 -2.4469 -2.3945 -2.3945 -2.2883 -2.2883 -2.2807 -2.2807 -0.0949 -0.0949 0.4988 0.4988 0.8951 0.8951 0.9122 0.9122 0.9498 0.9498 1.1067 1.1067 1.2823 1.2823 1.3310 1.3310 1.4141 1.4141 1.8583 1.8583 1.8818 1.8818 1.9283 1.9283 1.9515 1.9515 2.2151 2.2151 2.2851 2.2851 2.3089 2.3089 2.3732 2.3732 2.5853 2.5853 7.5957 7.5957 7.7956 7.7956 7.8370 7.8370 9.0977 9.0977 9.3689 9.3689 9.4689 9.4689 9.5170 9.5170 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 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 34359 PWs) bands (ev): -41.3232 -41.3232 -37.9792 -37.9792 -19.0209 -19.0209 -17.6086 -17.6086 -17.6083 -17.6083 -14.9126 -14.9126 -14.9062 -14.9062 -10.3111 -10.3111 -10.1922 -10.1922 -10.0744 -10.0744 -10.0303 -10.0303 -9.9430 -9.9430 -9.9233 -9.9233 -3.7153 -3.7153 -3.6881 -3.6881 -2.3573 -2.3573 -2.2955 -2.2955 -2.2673 -2.2673 -2.2402 -2.2402 0.1208 0.1208 0.4024 0.4024 0.7130 0.7130 0.8741 0.8741 0.9071 0.9071 1.2277 1.2277 1.3558 1.3558 1.3787 1.3787 1.3861 1.3861 1.5929 1.5929 1.6638 1.6638 1.8793 1.8793 2.0489 2.0489 2.0820 2.0820 2.1150 2.1150 2.1430 2.1430 2.2431 2.2431 2.4704 2.4704 7.7329 7.7329 7.9338 7.9338 7.9834 7.9834 9.2090 9.2090 9.8850 9.8850 10.0040 10.0040 10.1099 10.1099 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 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 34341 PWs) bands (ev): -41.3232 -41.3232 -37.9792 -37.9792 -19.0209 -19.0209 -17.6086 -17.6086 -17.6083 -17.6083 -14.9145 -14.9145 -14.9052 -14.9052 -10.3231 -10.3231 -10.1739 -10.1739 -10.1018 -10.1018 -9.9955 -9.9955 -9.9726 -9.9726 -9.8979 -9.8979 -3.7335 -3.7335 -3.6927 -3.6927 -2.3839 -2.3839 -2.3099 -2.3099 -2.3056 -2.3056 -2.2466 -2.2466 0.1123 0.1123 0.3763 0.3763 0.6121 0.6121 0.8968 0.8968 1.0663 1.0663 1.2040 1.2040 1.2542 1.2542 1.2877 1.2877 1.5322 1.5322 1.6254 1.6254 1.7870 1.7870 1.8389 1.8389 2.0391 2.0391 2.0816 2.0816 2.2349 2.2349 2.3005 2.3005 2.3470 2.3470 2.3796 2.3796 7.7788 7.7788 7.8153 7.8153 7.8803 7.8803 9.5289 9.5290 9.5438 9.5438 9.7565 9.7565 9.8636 9.8636 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 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 34344 PWs) bands (ev): -41.3232 -41.3232 -37.9792 -37.9792 -19.0209 -19.0209 -17.6086 -17.6086 -17.6082 -17.6082 -14.9102 -14.9102 -14.9095 -14.9095 -10.3078 -10.3078 -10.1534 -10.1534 -10.1018 -10.1018 -10.1015 -10.1015 -9.9109 -9.9109 -9.8888 -9.8888 -3.7158 -3.7158 -3.7123 -3.7123 -2.3729 -2.3729 -2.3586 -2.3586 -2.2553 -2.2553 -2.2525 -2.2525 0.1113 0.1113 0.4796 0.4796 0.6058 0.6058 0.6161 0.6161 1.1184 1.1184 1.3229 1.3229 1.3536 1.3536 1.3634 1.3634 1.4933 1.4933 1.4979 1.4979 1.6539 1.6539 1.6911 1.6911 2.2089 2.2089 2.2446 2.2446 2.2850 2.2850 2.2861 2.2861 2.3097 2.3097 2.3722 2.3722 7.7389 7.7389 7.8006 7.8006 7.8395 7.8395 9.6175 9.6175 9.6296 9.6296 9.7882 9.7882 9.8841 9.8841 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 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 34359 PWs) bands (ev): -41.3232 -41.3232 -37.9792 -37.9792 -19.0209 -19.0209 -17.6086 -17.6086 -17.6083 -17.6083 -14.9126 -14.9126 -14.9062 -14.9062 -10.3111 -10.3111 -10.1922 -10.1922 -10.0744 -10.0744 -10.0303 -10.0303 -9.9430 -9.9430 -9.9233 -9.9233 -3.7153 -3.7153 -3.6881 -3.6881 -2.3573 -2.3573 -2.2955 -2.2955 -2.2673 -2.2673 -2.2402 -2.2402 0.1208 0.1208 0.4024 0.4024 0.7130 0.7130 0.8741 0.8741 0.9071 0.9071 1.2277 1.2277 1.3558 1.3558 1.3787 1.3787 1.3861 1.3861 1.5929 1.5929 1.6638 1.6638 1.8793 1.8793 2.0489 2.0489 2.0820 2.0820 2.1150 2.1150 2.1430 2.1430 2.2431 2.2431 2.4704 2.4704 7.7329 7.7329 7.9338 7.9338 7.9834 7.9834 9.2090 9.2090 9.8850 9.8850 10.0040 10.0040 10.1099 10.1099 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 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 34244 PWs) bands (ev): -41.3232 -41.3232 -37.9791 -37.9791 -19.0209 -19.0209 -17.6086 -17.6086 -17.6084 -17.6084 -14.9133 -14.9133 -14.9046 -14.9046 -10.3336 -10.3336 -10.1636 -10.1636 -10.0148 -10.0148 -10.0121 -10.0121 -9.9859 -9.9859 -9.9743 -9.9743 -3.7082 -3.7082 -3.6721 -3.6721 -2.3550 -2.3550 -2.2485 -2.2485 -2.2339 -2.2339 -2.2322 -2.2322 0.0136 0.0136 0.6808 0.6808 0.7251 0.7251 0.9014 0.9014 0.9317 0.9317 1.1017 1.1017 1.2511 1.2511 1.4203 1.4203 1.4530 1.4530 1.4804 1.4804 1.7952 1.7952 1.8302 1.8302 1.9127 1.9127 1.9135 1.9135 1.9207 1.9207 2.1147 2.1147 2.1963 2.1963 2.5746 2.5746 7.6637 7.6637 8.0811 8.0811 8.1295 8.1295 8.9475 8.9475 9.9975 9.9975 10.1588 10.1588 10.2957 10.2957 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 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 34359 PWs) bands (ev): -41.3232 -41.3232 -37.9792 -37.9792 -19.0209 -19.0209 -17.6086 -17.6086 -17.6083 -17.6083 -14.9126 -14.9126 -14.9062 -14.9062 -10.3111 -10.3111 -10.1922 -10.1922 -10.0744 -10.0744 -10.0303 -10.0303 -9.9430 -9.9430 -9.9233 -9.9233 -3.7153 -3.7153 -3.6881 -3.6881 -2.3573 -2.3573 -2.2955 -2.2955 -2.2673 -2.2673 -2.2402 -2.2402 0.1208 0.1208 0.4024 0.4024 0.7130 0.7130 0.8741 0.8741 0.9071 0.9071 1.2277 1.2277 1.3558 1.3558 1.3787 1.3787 1.3861 1.3861 1.5929 1.5929 1.6638 1.6638 1.8793 1.8793 2.0489 2.0489 2.0820 2.0820 2.1150 2.1150 2.1430 2.1430 2.2431 2.2431 2.4704 2.4704 7.7329 7.7329 7.9338 7.9338 7.9834 7.9834 9.2090 9.2090 9.8850 9.8850 10.0040 10.0040 10.1099 10.1099 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 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 34341 PWs) bands (ev): -41.3232 -41.3232 -37.9792 -37.9792 -19.0209 -19.0209 -17.6086 -17.6086 -17.6083 -17.6083 -14.9145 -14.9145 -14.9052 -14.9052 -10.3231 -10.3231 -10.1739 -10.1739 -10.1018 -10.1018 -9.9955 -9.9955 -9.9726 -9.9726 -9.8979 -9.8979 -3.7335 -3.7335 -3.6927 -3.6927 -2.3839 -2.3839 -2.3099 -2.3099 -2.3056 -2.3056 -2.2466 -2.2466 0.1123 0.1123 0.3763 0.3763 0.6121 0.6121 0.8968 0.8968 1.0663 1.0663 1.2040 1.2040 1.2542 1.2542 1.2877 1.2877 1.5322 1.5322 1.6254 1.6254 1.7870 1.7870 1.8389 1.8389 2.0391 2.0391 2.0816 2.0816 2.2349 2.2349 2.3005 2.3005 2.3470 2.3470 2.3796 2.3796 7.7788 7.7788 7.8153 7.8153 7.8803 7.8803 9.5289 9.5289 9.5438 9.5438 9.7565 9.7565 9.8636 9.8636 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 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 34260 PWs) bands (ev): -41.3232 -41.3232 -37.9791 -37.9791 -19.0209 -19.0209 -17.6085 -17.6085 -17.6084 -17.6084 -14.9090 -14.9090 -14.9089 -14.9089 -10.2743 -10.2743 -10.2405 -10.2405 -10.0613 -10.0613 -10.0029 -10.0029 -9.9780 -9.9780 -9.9268 -9.9268 -3.6911 -3.6911 -3.6889 -3.6889 -2.2993 -2.2993 -2.2965 -2.2965 -2.2439 -2.2439 -2.2372 -2.2372 0.1922 0.1922 0.3361 0.3361 0.8681 0.8681 0.9039 0.9039 0.9221 0.9221 1.0708 1.0708 1.1147 1.1147 1.3892 1.3892 1.4634 1.4634 1.7622 1.7622 1.7816 1.7816 1.8432 1.8432 1.9057 1.9057 1.9215 1.9215 1.9754 1.9754 2.0830 2.0830 2.3420 2.3420 2.3533 2.3533 7.8496 7.8496 7.8842 7.8842 8.1080 8.1080 9.2194 9.2194 9.7061 9.7061 10.4580 10.4580 10.4586 10.4587 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 0.0000 0.0000 the Fermi energy is 4.0063 ev ! total energy = -386.43811703 Ry Harris-Foulkes estimate = -386.43811703 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -86.55577401 Ry hartree contribution = 69.24991574 Ry xc contribution = -99.53113447 Ry ewald contribution = -269.60112430 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2LiYCl6.save init_run : 5.67s CPU 5.87s WALL ( 1 calls) electrons : 139.36s CPU 141.82s WALL ( 1 calls) Called by init_run: wfcinit : 4.69s CPU 4.76s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 119.21s CPU 120.51s WALL ( 9 calls) sum_band : 17.09s CPU 17.69s WALL ( 9 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 9 calls) v_h : 0.03s CPU 0.01s WALL ( 9 calls) v_xc : 0.12s CPU 0.13s WALL ( 9 calls) newd : 2.91s CPU 3.46s WALL ( 9 calls) mix_rho : 0.08s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.50s WALL ( 247 calls) cegterg : 110.59s CPU 111.77s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.00s WALL ( 117 calls) addusdens : 0.73s CPU 1.22s WALL ( 9 calls) Called by *egterg: h_psi : 85.32s CPU 85.95s WALL ( 679 calls) s_psi : 4.35s CPU 4.30s WALL ( 679 calls) g_psi : 0.10s CPU 0.11s WALL ( 549 calls) cdiaghg : 14.50s CPU 14.54s WALL ( 653 calls) cegterg:over : 3.92s CPU 3.91s WALL ( 549 calls) cegterg:upda : 3.62s CPU 3.64s WALL ( 549 calls) cegterg:last : 1.06s CPU 1.05s WALL ( 117 calls) cdiaghg:chol : 0.69s CPU 0.64s WALL ( 653 calls) cdiaghg:inve : 0.36s CPU 0.43s WALL ( 653 calls) cdiaghg:para : 0.92s CPU 0.91s WALL ( 1306 calls) Called by h_psi: h_psi:vloc : 74.92s CPU 75.50s WALL ( 679 calls) h_psi:vnl : 10.26s CPU 10.28s WALL ( 679 calls) add_vuspsi : 5.53s CPU 5.47s WALL ( 679 calls) General routines calbec : 6.19s CPU 6.30s WALL ( 796 calls) fft : 0.30s CPU 0.28s WALL ( 173 calls) fftw : 84.06s CPU 84.85s WALL ( 140152 calls) Parallel routines fft_scatter : 39.96s CPU 39.83s WALL ( 140325 calls) PWSCF : 2m33.84s CPU 2m39.19s WALL This run was terminated on: 8: 1:41 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=