Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:39:24 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 1700 1076 159 Max 46 34 10 1705 1096 165 Sum 3253 2407 673 122589 78223 11575 bravais-lattice index = 14 lattice parameter (alat) = 13.4947 a.u. unit-cell volume = 1737.6873 (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 = 48.0000 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)= 13.494668 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 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) Sn 14.00 118.71000 Sn( 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: 122589 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 78223 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 286, 88) NL pseudopotentials 0.67 Mb ( 143, 306) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1703) G-vector shells 0.00 Mb ( 602) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.54 Mb ( 286, 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 73.95317, renormalised to 74.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 59.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.21E-04, avg # of iterations = 3.1 total cpu time spent up to now is 15.2 secs total energy = -489.76714168 Ry Harris-Foulkes estimate = -489.99118921 Ry estimated scf accuracy < 0.32445172 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-04, avg # of iterations = 2.4 total cpu time spent up to now is 20.1 secs total energy = -489.82873610 Ry Harris-Foulkes estimate = -489.94997615 Ry estimated scf accuracy < 0.22137536 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-04, avg # of iterations = 2.0 total cpu time spent up to now is 24.5 secs total energy = -489.88449383 Ry Harris-Foulkes estimate = -489.89143661 Ry estimated scf accuracy < 0.01493569 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 4.9 total cpu time spent up to now is 30.0 secs total energy = -489.88799611 Ry Harris-Foulkes estimate = -489.88800905 Ry estimated scf accuracy < 0.00048473 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-07, avg # of iterations = 6.6 total cpu time spent up to now is 36.3 secs total energy = -489.88810110 Ry Harris-Foulkes estimate = -489.88809689 Ry estimated scf accuracy < 0.00000780 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 3.0 total cpu time spent up to now is 41.8 secs total energy = -489.88810434 Ry Harris-Foulkes estimate = -489.88810416 Ry estimated scf accuracy < 0.00000078 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 46.5 secs total energy = -489.88810460 Ry Harris-Foulkes estimate = -489.88810452 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-11, avg # of iterations = 3.0 total cpu time spent up to now is 51.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9721 PWs) bands (ev): -21.8331 -21.8331 -21.8278 -21.8278 -18.5601 -18.5601 -18.5601 -18.5601 -17.5632 -17.5632 -17.5632 -17.5632 -17.4553 -17.4553 -11.7085 -11.7085 -10.8289 -10.8289 -10.8106 -10.8106 -10.8106 -10.8106 -10.2830 -10.2830 -10.2830 -10.2830 -6.5838 -6.5838 -6.5353 -6.5353 -5.7311 -5.7311 -5.7311 -5.7311 -5.6681 -5.6681 -5.6681 -5.6681 -3.9125 -3.9125 -0.9073 -0.9073 -0.7986 -0.7986 -0.7986 -0.7986 0.4821 0.4821 0.4821 0.4821 0.4932 0.4932 1.5971 1.5971 1.5971 1.5971 1.6567 1.6567 1.7306 1.7306 1.7306 1.7306 1.7813 1.7813 1.9350 1.9350 1.9350 1.9350 2.3099 2.3099 2.3802 2.3802 2.3802 2.3802 5.0874 5.0874 8.1438 8.1438 8.7551 8.7551 9.0521 9.0522 9.0522 9.0523 9.3561 9.3562 9.5352 9.5352 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 ( 9747 PWs) bands (ev): -21.8322 -21.8322 -21.8285 -21.8285 -18.5601 -18.5601 -18.5601 -18.5601 -17.5632 -17.5632 -17.5632 -17.5632 -17.4553 -17.4553 -11.6719 -11.6719 -10.8857 -10.8857 -10.7994 -10.7994 -10.7877 -10.7877 -10.3158 -10.3158 -10.3155 -10.3155 -6.5608 -6.5608 -6.5274 -6.5274 -5.7111 -5.7111 -5.6928 -5.6928 -5.6651 -5.6651 -5.6515 -5.6515 -3.7818 -3.7818 -0.9876 -0.9876 -0.7055 -0.7055 -0.6414 -0.6414 0.4568 0.4568 0.5623 0.5623 0.5809 0.5809 1.4226 1.4226 1.4232 1.4232 1.4695 1.4695 1.5184 1.5184 1.5223 1.5223 1.7005 1.7005 1.8519 1.8519 1.9296 1.9296 2.1742 2.1742 2.2427 2.2427 2.2631 2.2631 5.5143 5.5143 8.6925 8.6925 8.8376 8.8376 9.4213 9.4213 9.5902 9.5902 9.7607 9.7607 9.7620 9.7620 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 ( 9804 PWs) bands (ev): -21.8303 -21.8303 -21.8303 -21.8303 -18.5601 -18.5601 -18.5601 -18.5601 -17.5633 -17.5633 -17.5632 -17.5632 -17.4553 -17.4553 -11.6286 -11.6286 -10.9594 -10.9594 -10.7739 -10.7739 -10.7613 -10.7613 -10.3518 -10.3518 -10.3514 -10.3514 -6.5305 -6.5305 -6.5274 -6.5274 -5.6789 -5.6789 -5.6745 -5.6745 -5.6458 -5.6458 -5.6431 -5.6431 -3.6385 -3.6385 -1.1301 -1.1301 -0.5117 -0.5117 -0.4389 -0.4389 0.4870 0.4870 0.6784 0.6784 0.7184 0.7184 1.0115 1.0115 1.1837 1.1837 1.1951 1.1951 1.2709 1.2709 1.2733 1.2733 1.8182 1.8182 1.8490 1.8490 1.9137 1.9137 2.0760 2.0760 2.1140 2.1140 2.1545 2.1545 5.9408 5.9408 8.6869 8.6869 9.5917 9.5917 9.8102 9.8102 10.0430 10.0430 10.2473 10.2473 10.4219 10.4220 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 ( 9747 PWs) bands (ev): -21.8322 -21.8322 -21.8285 -21.8285 -18.5601 -18.5601 -18.5601 -18.5601 -17.5632 -17.5632 -17.5632 -17.5632 -17.4553 -17.4553 -11.6719 -11.6719 -10.8857 -10.8857 -10.7994 -10.7994 -10.7877 -10.7877 -10.3158 -10.3158 -10.3155 -10.3155 -6.5608 -6.5608 -6.5274 -6.5274 -5.7111 -5.7111 -5.6928 -5.6928 -5.6651 -5.6651 -5.6515 -5.6515 -3.7818 -3.7818 -0.9876 -0.9876 -0.7055 -0.7055 -0.6414 -0.6414 0.4568 0.4568 0.5623 0.5623 0.5809 0.5809 1.4226 1.4226 1.4232 1.4232 1.4695 1.4695 1.5184 1.5184 1.5223 1.5223 1.7005 1.7005 1.8519 1.8519 1.9296 1.9296 2.1742 2.1742 2.2427 2.2427 2.2631 2.2631 5.5143 5.5143 8.6925 8.6925 8.8376 8.8376 9.4213 9.4213 9.5902 9.5902 9.7607 9.7607 9.7620 9.7620 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 ( 9781 PWs) bands (ev): -21.8321 -21.8321 -21.8286 -21.8286 -18.5601 -18.5601 -18.5601 -18.5601 -17.5633 -17.5633 -17.5632 -17.5632 -17.4553 -17.4553 -11.6605 -11.6605 -10.8386 -10.8386 -10.8215 -10.8215 -10.8200 -10.8200 -10.3731 -10.3731 -10.2793 -10.2793 -6.5539 -6.5539 -6.5239 -6.5239 -5.6997 -5.6997 -5.6875 -5.6875 -5.6575 -5.6575 -5.6503 -5.6503 -3.7378 -3.7378 -0.8386 -0.8386 -0.7484 -0.7484 -0.7010 -0.7010 0.3404 0.3404 0.6472 0.6472 0.6664 0.6664 1.2329 1.2329 1.4713 1.4713 1.4943 1.4943 1.4971 1.4971 1.5523 1.5523 1.7245 1.7245 1.7583 1.7583 1.8367 1.8367 2.0250 2.0250 2.0745 2.0745 2.3499 2.3499 5.6484 5.6484 8.8845 8.8845 9.1717 9.1717 9.4979 9.4979 9.5501 9.5502 9.8567 9.8570 10.0879 10.0882 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 ( 9770 PWs) bands (ev): -21.8309 -21.8309 -21.8296 -21.8296 -18.5602 -18.5602 -18.5601 -18.5601 -17.5633 -17.5633 -17.5632 -17.5632 -17.4553 -17.4553 -11.6178 -11.6178 -10.9062 -10.9062 -10.8090 -10.8090 -10.7965 -10.7965 -10.4028 -10.4028 -10.3108 -10.3108 -6.5283 -6.5283 -6.5190 -6.5190 -5.6717 -5.6717 -5.6566 -5.6566 -5.6494 -5.6494 -5.6400 -5.6400 -3.5922 -3.5922 -0.9362 -0.9362 -0.6182 -0.6182 -0.5181 -0.5181 0.3558 0.3558 0.6750 0.6750 0.8075 0.8075 1.0282 1.0282 1.1436 1.1436 1.2094 1.2094 1.4383 1.4383 1.4609 1.4609 1.6486 1.6486 1.7254 1.7254 1.7920 1.7920 1.8696 1.8696 1.9475 1.9475 2.2279 2.2279 6.0617 6.0617 9.1994 9.1994 9.7631 9.7631 9.9793 9.9793 10.2565 10.2565 10.3413 10.3413 10.5209 10.5210 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 ( 9779 PWs) bands (ev): -21.8312 -21.8312 -21.8294 -21.8294 -18.5601 -18.5601 -18.5601 -18.5601 -17.5633 -17.5633 -17.5632 -17.5632 -17.4553 -17.4553 -11.6313 -11.6313 -10.9052 -10.9052 -10.8311 -10.8311 -10.7671 -10.7671 -10.3514 -10.3514 -10.3403 -10.3403 -6.5365 -6.5365 -6.5211 -6.5211 -5.6824 -5.6824 -5.6597 -5.6597 -5.6579 -5.6579 -5.6435 -5.6435 -3.6408 -3.6408 -0.9578 -0.9578 -0.7123 -0.7123 -0.4698 -0.4698 0.4576 0.4576 0.6154 0.6154 0.6753 0.6753 1.0923 1.0923 1.1562 1.1562 1.3983 1.3983 1.4526 1.4526 1.4863 1.4863 1.6325 1.6325 1.6995 1.6995 1.8714 1.8714 1.9811 1.9811 2.1201 2.1201 2.1334 2.1334 5.9297 5.9297 9.0715 9.0715 9.4512 9.4512 9.7216 9.7216 10.1667 10.1667 10.2450 10.2450 10.2597 10.2597 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 ( 9804 PWs) bands (ev): -21.8303 -21.8303 -21.8303 -21.8303 -18.5601 -18.5601 -18.5601 -18.5601 -17.5633 -17.5633 -17.5632 -17.5632 -17.4553 -17.4553 -11.6286 -11.6286 -10.9594 -10.9594 -10.7739 -10.7739 -10.7613 -10.7613 -10.3518 -10.3518 -10.3514 -10.3514 -6.5305 -6.5305 -6.5274 -6.5274 -5.6789 -5.6789 -5.6745 -5.6745 -5.6458 -5.6458 -5.6431 -5.6431 -3.6385 -3.6385 -1.1301 -1.1301 -0.5117 -0.5117 -0.4389 -0.4389 0.4870 0.4870 0.6784 0.6784 0.7184 0.7184 1.0115 1.0115 1.1837 1.1837 1.1951 1.1951 1.2709 1.2709 1.2733 1.2733 1.8182 1.8182 1.8490 1.8490 1.9137 1.9137 2.0760 2.0760 2.1140 2.1140 2.1545 2.1545 5.9408 5.9408 8.6869 8.6869 9.5917 9.5917 9.8102 9.8102 10.0430 10.0430 10.2473 10.2474 10.4218 10.4221 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 ( 9770 PWs) bands (ev): -21.8309 -21.8309 -21.8296 -21.8296 -18.5602 -18.5602 -18.5601 -18.5601 -17.5633 -17.5633 -17.5632 -17.5632 -17.4553 -17.4553 -11.6178 -11.6178 -10.9062 -10.9062 -10.8090 -10.8090 -10.7965 -10.7965 -10.4028 -10.4028 -10.3108 -10.3108 -6.5283 -6.5283 -6.5190 -6.5190 -5.6717 -5.6717 -5.6566 -5.6566 -5.6494 -5.6494 -5.6400 -5.6400 -3.5922 -3.5922 -0.9362 -0.9362 -0.6182 -0.6182 -0.5181 -0.5181 0.3558 0.3558 0.6750 0.6750 0.8075 0.8075 1.0282 1.0282 1.1436 1.1436 1.2094 1.2094 1.4383 1.4383 1.4609 1.4609 1.6486 1.6486 1.7254 1.7254 1.7920 1.7920 1.8696 1.8696 1.9475 1.9475 2.2279 2.2279 6.0617 6.0617 9.1994 9.1994 9.7631 9.7631 9.9793 9.9793 10.2565 10.2565 10.3413 10.3413 10.5209 10.5210 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 ( 9762 PWs) bands (ev): -21.8311 -21.8311 -21.8294 -21.8294 -18.5602 -18.5602 -18.5601 -18.5601 -17.5634 -17.5634 -17.5632 -17.5632 -17.4553 -17.4553 -11.6063 -11.6063 -10.8477 -10.8477 -10.8322 -10.8322 -10.8273 -10.8273 -10.4709 -10.4709 -10.2755 -10.2755 -6.5238 -6.5238 -6.5131 -6.5131 -5.6681 -5.6681 -5.6470 -5.6470 -5.6425 -5.6425 -5.6339 -5.6339 -3.5446 -3.5446 -0.7671 -0.7671 -0.6940 -0.6940 -0.5256 -0.5256 0.1984 0.1984 0.7940 0.7940 0.9566 0.9566 0.9885 0.9885 1.0183 1.0183 1.3187 1.3187 1.3614 1.3614 1.4056 1.4056 1.6435 1.6435 1.6789 1.6789 1.6810 1.6810 1.7378 1.7378 1.7518 1.7518 2.3385 2.3385 6.1763 6.1763 9.5985 9.5985 9.9288 9.9288 9.9838 9.9838 10.4660 10.4660 10.4687 10.4687 10.7791 10.7792 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 ( 9770 PWs) bands (ev): -21.8309 -21.8309 -21.8296 -21.8296 -18.5602 -18.5602 -18.5601 -18.5601 -17.5633 -17.5633 -17.5632 -17.5632 -17.4553 -17.4553 -11.6178 -11.6178 -10.9062 -10.9062 -10.8090 -10.8090 -10.7965 -10.7965 -10.4028 -10.4028 -10.3108 -10.3108 -6.5283 -6.5283 -6.5190 -6.5190 -5.6717 -5.6717 -5.6566 -5.6566 -5.6494 -5.6494 -5.6400 -5.6400 -3.5922 -3.5922 -0.9362 -0.9362 -0.6182 -0.6182 -0.5181 -0.5181 0.3558 0.3558 0.6750 0.6750 0.8075 0.8075 1.0282 1.0282 1.1436 1.1436 1.2094 1.2094 1.4383 1.4383 1.4609 1.4609 1.6486 1.6486 1.7254 1.7254 1.7920 1.7920 1.8696 1.8696 1.9475 1.9475 2.2279 2.2279 6.0617 6.0617 9.1994 9.1994 9.7631 9.7631 9.9793 9.9793 10.2565 10.2565 10.3413 10.3413 10.5209 10.5210 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 ( 9779 PWs) bands (ev): -21.8312 -21.8312 -21.8294 -21.8294 -18.5601 -18.5601 -18.5601 -18.5601 -17.5633 -17.5633 -17.5632 -17.5632 -17.4553 -17.4553 -11.6313 -11.6313 -10.9052 -10.9052 -10.8311 -10.8311 -10.7671 -10.7671 -10.3514 -10.3514 -10.3403 -10.3403 -6.5365 -6.5365 -6.5211 -6.5211 -5.6824 -5.6824 -5.6597 -5.6597 -5.6579 -5.6579 -5.6435 -5.6435 -3.6408 -3.6408 -0.9578 -0.9578 -0.7123 -0.7123 -0.4698 -0.4698 0.4576 0.4576 0.6154 0.6154 0.6753 0.6753 1.0923 1.0923 1.1562 1.1562 1.3983 1.3983 1.4526 1.4526 1.4863 1.4863 1.6325 1.6325 1.6995 1.6995 1.8714 1.8714 1.9811 1.9811 2.1201 2.1201 2.1334 2.1334 5.9297 5.9297 9.0715 9.0715 9.4512 9.4512 9.7216 9.7216 10.1667 10.1667 10.2450 10.2450 10.2597 10.2597 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): -21.8302 -21.8302 -21.8302 -21.8302 -18.5602 -18.5602 -18.5601 -18.5601 -17.5633 -17.5633 -17.5632 -17.5632 -17.4553 -17.4553 -11.6036 -11.6036 -10.8646 -10.8646 -10.8383 -10.8383 -10.8287 -10.8287 -10.4002 -10.4002 -10.3242 -10.3242 -6.5194 -6.5194 -6.5177 -6.5177 -5.6549 -5.6549 -5.6528 -5.6528 -5.6428 -5.6428 -5.6421 -5.6421 -3.5419 -3.5419 -0.7839 -0.7839 -0.6564 -0.6564 -0.5964 -0.5964 0.4395 0.4395 0.4609 0.4609 0.9639 0.9639 1.0454 1.0454 1.1502 1.1502 1.2791 1.2791 1.3125 1.3125 1.4839 1.4839 1.5318 1.5318 1.6593 1.6593 1.6822 1.6822 1.7585 1.7585 2.0612 2.0612 2.0852 2.0852 6.1947 6.1947 9.5511 9.5511 10.0291 10.0291 10.2247 10.2247 10.4849 10.4849 10.4894 10.4894 10.7793 10.7793 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 4.6815 ev ! total energy = -489.88810462 Ry Harris-Foulkes estimate = -489.88810462 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -172.88441154 Ry hartree contribution = 118.36226554 Ry xc contribution = -152.18097616 Ry ewald contribution = -283.18498246 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2SnCl6.save init_run : 1.74s CPU 2.00s WALL ( 1 calls) electrons : 45.62s CPU 46.13s WALL ( 1 calls) Called by init_run: wfcinit : 1.35s CPU 1.38s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 38.10s CPU 38.51s WALL ( 9 calls) sum_band : 6.32s CPU 6.39s 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 : 1.21s 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 0.10s WALL ( 247 calls) cegterg : 36.60s CPU 36.97s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.20s CPU 1.19s WALL ( 117 calls) addusdens : 0.60s CPU 0.60s WALL ( 9 calls) Called by *egterg: h_psi : 24.02s CPU 24.37s WALL ( 557 calls) s_psi : 1.84s CPU 1.88s WALL ( 557 calls) g_psi : 0.03s CPU 0.03s WALL ( 427 calls) cdiaghg : 8.75s CPU 8.78s WALL ( 531 calls) cegterg:over : 1.24s CPU 1.23s WALL ( 427 calls) cegterg:upda : 0.84s CPU 0.81s WALL ( 427 calls) cegterg:last : 0.32s CPU 0.30s WALL ( 117 calls) cdiaghg:chol : 0.44s CPU 0.40s WALL ( 531 calls) cdiaghg:inve : 0.26s CPU 0.26s WALL ( 531 calls) cdiaghg:para : 0.46s CPU 0.52s WALL ( 1062 calls) Called by h_psi: h_psi:vloc : 19.94s CPU 20.32s WALL ( 557 calls) h_psi:vnl : 4.02s CPU 4.01s WALL ( 557 calls) add_vuspsi : 2.14s CPU 2.16s WALL ( 557 calls) General routines calbec : 2.56s CPU 2.50s WALL ( 674 calls) fft : 0.10s CPU 0.11s WALL ( 273 calls) ffts : 0.03s CPU 0.02s WALL ( 72 calls) fftw : 22.76s CPU 23.21s WALL ( 133852 calls) interpolate : 0.05s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 14.73s CPU 15.08s WALL ( 134197 calls) PWSCF : 52.40s CPU 55.14s WALL This run was terminated on: 9:40:19 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=