Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:32: 0 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 45 33 9 1745 1074 159 Max 46 34 10 1752 1093 165 Sum 3307 2407 673 125973 77935 11575 bravais-lattice index = 14 lattice parameter (alat) = 13.6229 a.u. unit-cell volume = 1787.7147 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 259.0000 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)= 13.622947 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 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. # 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 Cl 7.00 35.45300 Cl( 1.00) Pb 14.00 207.20000 Pb( 1.00) Rb 9.00 85.46780 Rb( 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: 125973 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 77935 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 284, 88) NL pseudopotentials 0.66 Mb ( 142, 306) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1751) G-vector shells 0.00 Mb ( 625) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.53 Mb ( 284, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.82 Mb ( 306, 2, 88) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 73.95323, renormalised to 74.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 60.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.86E-04, avg # of iterations = 2.9 total cpu time spent up to now is 15.0 secs total energy = -461.64797270 Ry Harris-Foulkes estimate = -461.98589782 Ry estimated scf accuracy < 0.45545750 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 3.2 total cpu time spent up to now is 20.6 secs total energy = -461.73322996 Ry Harris-Foulkes estimate = -461.97911639 Ry estimated scf accuracy < 0.47676630 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.0 secs total energy = -461.84474323 Ry Harris-Foulkes estimate = -461.85017771 Ry estimated scf accuracy < 0.01197192 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-05, avg # of iterations = 4.7 total cpu time spent up to now is 32.0 secs total energy = -461.84790777 Ry Harris-Foulkes estimate = -461.84788896 Ry estimated scf accuracy < 0.00037413 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-07, avg # of iterations = 5.7 total cpu time spent up to now is 38.3 secs total energy = -461.84799550 Ry Harris-Foulkes estimate = -461.84798849 Ry estimated scf accuracy < 0.00000906 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 3.0 total cpu time spent up to now is 43.9 secs total energy = -461.84799851 Ry Harris-Foulkes estimate = -461.84799828 Ry estimated scf accuracy < 0.00000062 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-10, avg # of iterations = 2.0 total cpu time spent up to now is 48.7 secs total energy = -461.84799871 Ry Harris-Foulkes estimate = -461.84799866 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 55.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9721 PWs) bands (ev): -21.9432 -21.9432 -21.9387 -21.9387 -14.7226 -14.7226 -14.7226 -14.7226 -12.4535 -12.4535 -12.4535 -12.4535 -12.0091 -12.0091 -11.6693 -11.6693 -10.8214 -10.8214 -10.7721 -10.7721 -10.7721 -10.7721 -9.9154 -9.9154 -9.9154 -9.9154 -6.6807 -6.6807 -6.6397 -6.6397 -5.8244 -5.8244 -5.8244 -5.8244 -5.7700 -5.7700 -5.7700 -5.7700 -4.6559 -4.6559 -0.9676 -0.9676 -0.5674 -0.5674 -0.5674 -0.5674 0.5794 0.5794 0.5794 0.5794 0.6094 0.6094 1.5594 1.5594 1.5594 1.5594 1.6187 1.6187 1.7083 1.7083 1.8869 1.8869 1.8869 1.8869 1.9473 1.9473 1.9473 1.9473 2.2150 2.2150 2.2871 2.2871 2.2871 2.2871 3.8249 3.8249 7.9592 7.9592 7.9843 7.9843 9.0285 9.0285 9.0286 9.0287 9.2914 9.2915 9.4239 9.4239 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 ( 9711 PWs) bands (ev): -21.9425 -21.9425 -21.9393 -21.9393 -14.7229 -14.7229 -14.7228 -14.7228 -12.4563 -12.4563 -12.4558 -12.4558 -12.0090 -12.0090 -11.6284 -11.6284 -10.8681 -10.8681 -10.7721 -10.7721 -10.7444 -10.7444 -9.9512 -9.9512 -9.9509 -9.9509 -6.6611 -6.6611 -6.6325 -6.6325 -5.8071 -5.8071 -5.7918 -5.7918 -5.7675 -5.7675 -5.7554 -5.7554 -4.5439 -4.5439 -0.9729 -0.9729 -0.5510 -0.5510 -0.3931 -0.3931 0.5642 0.5642 0.6659 0.6659 0.6935 0.6935 1.3604 1.3604 1.3974 1.3974 1.4331 1.4331 1.6265 1.6265 1.6544 1.6544 1.6686 1.6686 1.8601 1.8601 1.9166 1.9166 2.1070 2.1070 2.1688 2.1688 2.1804 2.1804 4.2641 4.2641 8.1394 8.1394 8.5306 8.5306 9.2643 9.2643 9.5506 9.5508 9.6896 9.6896 9.7768 9.7768 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 ( 9756 PWs) bands (ev): -21.9408 -21.9408 -21.9408 -21.9408 -14.7232 -14.7232 -14.7230 -14.7230 -12.4591 -12.4591 -12.4582 -12.4582 -12.0089 -12.0089 -11.5791 -11.5791 -10.9464 -10.9464 -10.7459 -10.7459 -10.7142 -10.7142 -9.9894 -9.9894 -9.9885 -9.9885 -6.6345 -6.6345 -6.6330 -6.6330 -5.7779 -5.7779 -5.7772 -5.7772 -5.7515 -5.7515 -5.7484 -5.7484 -4.4246 -4.4246 -1.0679 -1.0679 -0.3970 -0.3970 -0.1592 -0.1592 0.6170 0.6170 0.8220 0.8220 0.8605 0.8605 0.9393 0.9393 1.1242 1.1242 1.1293 1.1293 1.3687 1.3687 1.3872 1.3872 1.7884 1.7884 1.8205 1.8205 1.8779 1.8779 1.9944 1.9944 2.0670 2.0670 2.1345 2.1345 4.6521 4.6521 8.1735 8.1735 9.4608 9.4608 9.5060 9.5060 9.8275 9.8276 10.1323 10.1323 10.4310 10.4312 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 ( 9711 PWs) bands (ev): -21.9425 -21.9425 -21.9393 -21.9393 -14.7229 -14.7229 -14.7228 -14.7228 -12.4563 -12.4563 -12.4558 -12.4558 -12.0090 -12.0090 -11.6284 -11.6284 -10.8681 -10.8681 -10.7721 -10.7721 -10.7444 -10.7444 -9.9512 -9.9512 -9.9509 -9.9509 -6.6611 -6.6611 -6.6325 -6.6325 -5.8071 -5.8071 -5.7918 -5.7918 -5.7675 -5.7675 -5.7554 -5.7554 -4.5439 -4.5439 -0.9729 -0.9729 -0.5510 -0.5510 -0.3931 -0.3931 0.5642 0.5642 0.6659 0.6659 0.6935 0.6935 1.3604 1.3604 1.3974 1.3974 1.4331 1.4331 1.6265 1.6265 1.6544 1.6544 1.6686 1.6686 1.8601 1.8601 1.9166 1.9166 2.1070 2.1070 2.1688 2.1688 2.1804 2.1804 4.2641 4.2641 8.1394 8.1394 8.5306 8.5306 9.2643 9.2644 9.5506 9.5508 9.6896 9.6896 9.7768 9.7768 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 ( 9653 PWs) bands (ev): -21.9423 -21.9423 -21.9394 -21.9394 -14.7234 -14.7234 -14.7225 -14.7225 -12.4611 -12.4611 -12.4531 -12.4531 -12.0089 -12.0089 -11.6153 -11.6153 -10.8294 -10.8294 -10.7820 -10.7820 -10.7793 -10.7793 -10.0128 -10.0128 -9.9124 -9.9124 -6.6553 -6.6553 -6.6293 -6.6293 -5.7978 -5.7978 -5.7868 -5.7868 -5.7606 -5.7606 -5.7545 -5.7545 -4.5063 -4.5063 -0.8966 -0.8966 -0.5088 -0.5088 -0.4636 -0.4636 0.4533 0.4533 0.7489 0.7489 0.7775 0.7775 1.2618 1.2618 1.4637 1.4637 1.4654 1.4654 1.5279 1.5279 1.5542 1.5542 1.7019 1.7019 1.7963 1.7963 1.9279 1.9279 1.9284 1.9284 1.9929 1.9929 2.2564 2.2564 4.4001 4.4001 8.2961 8.2961 8.7115 8.7115 9.4921 9.4922 9.5501 9.5501 9.7573 9.7573 9.9857 9.9860 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 ( 9736 PWs) bands (ev): -21.9413 -21.9413 -21.9403 -21.9403 -14.7237 -14.7237 -14.7227 -14.7227 -12.4640 -12.4640 -12.4557 -12.4557 -12.0088 -12.0088 -11.5667 -11.5667 -10.8849 -10.8849 -10.7810 -10.7810 -10.7525 -10.7525 -10.0464 -10.0464 -9.9474 -9.9474 -6.6334 -6.6334 -6.6250 -6.6250 -5.7737 -5.7737 -5.7600 -5.7600 -5.7544 -5.7544 -5.7457 -5.7457 -4.3856 -4.3856 -0.9073 -0.9073 -0.4566 -0.4566 -0.2584 -0.2584 0.4712 0.4712 0.7835 0.7835 0.9494 0.9494 1.0912 1.0912 1.1270 1.1270 1.1674 1.1674 1.4534 1.4534 1.4923 1.4923 1.6256 1.6256 1.7273 1.7273 1.7571 1.7571 1.8073 1.8073 1.9351 1.9351 2.1489 2.1489 4.7742 4.7742 8.4708 8.4708 9.5855 9.5855 9.8084 9.8084 10.2013 10.2014 10.2557 10.2557 10.4091 10.4091 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 ( 9739 PWs) bands (ev): -21.9416 -21.9416 -21.9401 -21.9401 -14.7232 -14.7232 -14.7230 -14.7230 -12.4591 -12.4591 -12.4585 -12.4585 -12.0089 -12.0089 -11.5825 -11.5825 -10.8834 -10.8834 -10.8009 -10.8009 -10.7266 -10.7266 -9.9889 -9.9889 -9.9809 -9.9809 -6.6404 -6.6404 -6.6269 -6.6269 -5.7825 -5.7825 -5.7633 -5.7633 -5.7616 -5.7616 -5.7485 -5.7485 -4.4258 -4.4258 -0.9348 -0.9348 -0.5280 -0.5280 -0.2338 -0.2338 0.5636 0.5636 0.7448 0.7448 0.7914 0.7914 1.0401 1.0401 1.2129 1.2129 1.3537 1.3537 1.4314 1.4314 1.6049 1.6049 1.6707 1.6707 1.7072 1.7072 1.8345 1.8345 1.8859 1.8859 2.0384 2.0384 2.0898 2.0898 4.6521 4.6521 8.3688 8.3688 9.2666 9.2666 9.6077 9.6077 10.0131 10.0131 10.2064 10.2064 10.2143 10.2143 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 ( 9756 PWs) bands (ev): -21.9408 -21.9408 -21.9408 -21.9408 -14.7232 -14.7232 -14.7230 -14.7230 -12.4591 -12.4591 -12.4582 -12.4582 -12.0089 -12.0089 -11.5791 -11.5791 -10.9464 -10.9464 -10.7459 -10.7459 -10.7142 -10.7142 -9.9894 -9.9894 -9.9885 -9.9885 -6.6345 -6.6345 -6.6330 -6.6330 -5.7779 -5.7779 -5.7772 -5.7772 -5.7515 -5.7515 -5.7484 -5.7484 -4.4246 -4.4246 -1.0679 -1.0679 -0.3970 -0.3970 -0.1592 -0.1592 0.6170 0.6170 0.8220 0.8220 0.8605 0.8605 0.9393 0.9393 1.1242 1.1242 1.1293 1.1293 1.3687 1.3687 1.3872 1.3872 1.7884 1.7884 1.8205 1.8205 1.8779 1.8779 1.9944 1.9944 2.0670 2.0670 2.1345 2.1345 4.6521 4.6521 8.1735 8.1735 9.4608 9.4608 9.5060 9.5060 9.8275 9.8275 10.1323 10.1323 10.4307 10.4314 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 ( 9736 PWs) bands (ev): -21.9413 -21.9413 -21.9403 -21.9403 -14.7237 -14.7237 -14.7227 -14.7227 -12.4640 -12.4640 -12.4557 -12.4557 -12.0088 -12.0088 -11.5667 -11.5667 -10.8849 -10.8849 -10.7810 -10.7810 -10.7525 -10.7525 -10.0464 -10.0464 -9.9474 -9.9474 -6.6334 -6.6334 -6.6250 -6.6250 -5.7737 -5.7737 -5.7600 -5.7600 -5.7544 -5.7544 -5.7457 -5.7457 -4.3856 -4.3856 -0.9073 -0.9073 -0.4566 -0.4566 -0.2584 -0.2584 0.4712 0.4712 0.7835 0.7835 0.9494 0.9494 1.0912 1.0912 1.1270 1.1270 1.1674 1.1674 1.4534 1.4534 1.4923 1.4923 1.6256 1.6256 1.7273 1.7273 1.7571 1.7571 1.8073 1.8073 1.9351 1.9351 2.1489 2.1489 4.7742 4.7742 8.4708 8.4708 9.5855 9.5855 9.8084 9.8084 10.2013 10.2014 10.2557 10.2557 10.4091 10.4091 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 ( 9730 PWs) bands (ev): -21.9415 -21.9415 -21.9400 -21.9400 -14.7242 -14.7242 -14.7224 -14.7224 -12.4692 -12.4692 -12.4527 -12.4527 -12.0088 -12.0088 -11.5524 -11.5524 -10.8384 -10.8384 -10.7918 -10.7918 -10.7877 -10.7877 -10.1148 -10.1148 -9.9094 -9.9094 -6.6298 -6.6298 -6.6197 -6.6197 -5.7712 -5.7712 -5.7512 -5.7512 -5.7483 -5.7483 -5.7404 -5.7404 -4.3460 -4.3460 -0.8120 -0.8120 -0.4443 -0.4443 -0.2731 -0.2731 0.3218 0.3218 0.9442 0.9442 0.9575 0.9575 1.1297 1.1297 1.1779 1.1779 1.2642 1.2642 1.3152 1.3152 1.3780 1.3780 1.5077 1.5077 1.5610 1.5610 1.6303 1.6303 1.7137 1.7137 1.9417 1.9417 2.2454 2.2454 4.8881 4.8881 8.6404 8.6404 9.8019 9.8019 10.0388 10.0388 10.3140 10.3140 10.4008 10.4009 10.6652 11.0083 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 ( 9736 PWs) bands (ev): -21.9413 -21.9413 -21.9403 -21.9403 -14.7237 -14.7237 -14.7227 -14.7227 -12.4640 -12.4640 -12.4557 -12.4557 -12.0088 -12.0088 -11.5667 -11.5667 -10.8849 -10.8849 -10.7810 -10.7810 -10.7525 -10.7525 -10.0464 -10.0464 -9.9474 -9.9474 -6.6334 -6.6334 -6.6250 -6.6250 -5.7737 -5.7737 -5.7600 -5.7600 -5.7544 -5.7544 -5.7457 -5.7457 -4.3856 -4.3856 -0.9073 -0.9073 -0.4566 -0.4566 -0.2584 -0.2584 0.4712 0.4712 0.7835 0.7835 0.9494 0.9494 1.0912 1.0912 1.1270 1.1270 1.1674 1.1674 1.4534 1.4534 1.4923 1.4923 1.6256 1.6256 1.7273 1.7273 1.7571 1.7571 1.8073 1.8073 1.9351 1.9351 2.1489 2.1489 4.7742 4.7742 8.4708 8.4708 9.5855 9.5855 9.8084 9.8084 10.2013 10.2014 10.2557 10.2558 10.4091 10.4091 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 ( 9739 PWs) bands (ev): -21.9416 -21.9416 -21.9401 -21.9401 -14.7232 -14.7232 -14.7230 -14.7230 -12.4591 -12.4591 -12.4585 -12.4585 -12.0089 -12.0089 -11.5825 -11.5825 -10.8834 -10.8834 -10.8009 -10.8009 -10.7266 -10.7266 -9.9889 -9.9889 -9.9809 -9.9809 -6.6404 -6.6404 -6.6269 -6.6269 -5.7825 -5.7825 -5.7633 -5.7633 -5.7616 -5.7616 -5.7485 -5.7485 -4.4258 -4.4258 -0.9348 -0.9348 -0.5280 -0.5280 -0.2338 -0.2338 0.5636 0.5636 0.7448 0.7448 0.7914 0.7914 1.0401 1.0401 1.2129 1.2129 1.3537 1.3537 1.4314 1.4314 1.6049 1.6049 1.6707 1.6707 1.7072 1.7072 1.8345 1.8345 1.8859 1.8859 2.0384 2.0384 2.0898 2.0898 4.6521 4.6521 8.3688 8.3688 9.2666 9.2666 9.6077 9.6077 10.0131 10.0131 10.2064 10.2064 10.2143 10.2143 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 ( 9716 PWs) bands (ev): -21.9408 -21.9408 -21.9408 -21.9408 -14.7237 -14.7237 -14.7228 -14.7228 -12.4651 -12.4651 -12.4566 -12.4566 -12.0088 -12.0088 -11.5506 -11.5506 -10.8445 -10.8445 -10.7998 -10.7998 -10.7888 -10.7888 -10.0499 -10.0499 -9.9609 -9.9609 -6.6259 -6.6259 -6.6238 -6.6238 -5.7597 -5.7597 -5.7568 -5.7568 -5.7490 -5.7490 -5.7468 -5.7468 -4.3444 -4.3444 -0.8203 -0.8203 -0.4292 -0.4292 -0.3340 -0.3340 0.5462 0.5462 0.5673 0.5673 1.1522 1.1522 1.1577 1.1577 1.1723 1.1723 1.2441 1.2441 1.2651 1.2651 1.4661 1.4661 1.5128 1.5128 1.5257 1.5257 1.6727 1.6727 1.8896 1.8896 1.9744 1.9744 1.9906 1.9906 4.8939 4.8939 8.6300 8.6300 10.0314 10.0314 10.2104 10.2104 10.3054 10.3054 10.4052 10.4052 10.6109 10.6109 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 2.7840 ev ! total energy = -461.84799872 Ry Harris-Foulkes estimate = -461.84799872 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -143.98779514 Ry hartree contribution = 103.47412722 Ry xc contribution = -136.29550357 Ry ewald contribution = -285.03882723 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2PbCl6.save init_run : 1.84s CPU 1.95s WALL ( 1 calls) electrons : 49.44s CPU 49.97s WALL ( 1 calls) Called by init_run: wfcinit : 1.45s CPU 1.49s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 41.61s CPU 42.04s WALL ( 9 calls) sum_band : 6.61s CPU 6.68s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 1.20s CPU 1.23s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 247 calls) cegterg : 40.14s CPU 40.53s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.17s CPU 1.18s WALL ( 117 calls) addusdens : 0.62s CPU 0.62s WALL ( 9 calls) Called by *egterg: h_psi : 26.20s CPU 26.57s WALL ( 540 calls) s_psi : 1.80s CPU 1.83s WALL ( 540 calls) g_psi : 0.04s CPU 0.03s WALL ( 410 calls) cdiaghg : 9.93s CPU 10.00s WALL ( 514 calls) cegterg:over : 1.47s CPU 1.39s WALL ( 410 calls) cegterg:upda : 0.83s CPU 0.83s WALL ( 410 calls) cegterg:last : 0.31s CPU 0.32s WALL ( 117 calls) cdiaghg:chol : 0.48s CPU 0.44s WALL ( 514 calls) cdiaghg:inve : 0.24s CPU 0.29s WALL ( 514 calls) cdiaghg:para : 0.66s CPU 0.63s WALL ( 1028 calls) Called by h_psi: h_psi:vloc : 22.20s CPU 22.54s WALL ( 540 calls) h_psi:vnl : 3.96s CPU 3.98s WALL ( 540 calls) add_vuspsi : 2.08s CPU 2.09s WALL ( 540 calls) General routines calbec : 2.55s CPU 2.56s WALL ( 657 calls) fft : 0.11s CPU 0.12s WALL ( 273 calls) ffts : 0.02s CPU 0.03s WALL ( 72 calls) fftw : 25.25s CPU 25.71s WALL ( 132216 calls) interpolate : 0.05s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 17.24s CPU 17.68s WALL ( 132561 calls) PWSCF : 56.71s CPU 59.16s WALL This run was terminated on: 9:32:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=