Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 7:59: 5 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 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 58 58 16 2505 2505 357 Max 59 59 17 2511 2511 360 Sum 4231 4231 1159 180503 180503 25821 bravais-lattice index = 14 lattice parameter (alat) = 13.8261 a.u. unit-cell volume = 1868.8733 (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 = 80.0000 Ry charge density cutoff = 320.0000 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)= 13.826055 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 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Sn 14.00 118.71000 Sn( 1.00) Cs 9.00 132.90550 Cs( 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: 180503 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 638, 88) NL pseudopotentials 1.76 Mb ( 319, 362) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2506) G-vector shells 0.01 Mb ( 825) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.43 Mb ( 638, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.97 Mb ( 362, 2, 88) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 73.92249, renormalised to 74.00000 Starting wfc are 86 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 6.7 secs per-process dynamical memory: 119.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.86E-04, avg # of iterations = 3.0 total cpu time spent up to now is 25.7 secs total energy = -450.25182370 Ry Harris-Foulkes estimate = -450.57171335 Ry estimated scf accuracy < 0.44705090 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-04, avg # of iterations = 3.4 total cpu time spent up to now is 36.9 secs total energy = -450.33756924 Ry Harris-Foulkes estimate = -450.49434520 Ry estimated scf accuracy < 0.28045630 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 3.2 total cpu time spent up to now is 47.3 secs total energy = -450.41049080 Ry Harris-Foulkes estimate = -450.42134977 Ry estimated scf accuracy < 0.02275922 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-05, avg # of iterations = 9.0 total cpu time spent up to now is 60.0 secs total energy = -450.41586573 Ry Harris-Foulkes estimate = -450.41589775 Ry estimated scf accuracy < 0.00059761 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.08E-07, avg # of iterations = 9.9 total cpu time spent up to now is 73.8 secs total energy = -450.41602941 Ry Harris-Foulkes estimate = -450.41601815 Ry estimated scf accuracy < 0.00001861 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 3.6 total cpu time spent up to now is 86.5 secs total energy = -450.41603675 Ry Harris-Foulkes estimate = -450.41603647 Ry estimated scf accuracy < 0.00000098 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 3.3 total cpu time spent up to now is 98.5 secs total energy = -450.41603726 Ry Harris-Foulkes estimate = -450.41603718 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-11, avg # of iterations = 3.4 total cpu time spent up to now is 110.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22419 PWs) bands (ev): -18.3867 -18.3867 -18.3867 -18.3867 -17.3875 -17.3875 -17.3875 -17.3875 -17.2841 -17.2841 -14.9374 -14.9374 -14.8982 -14.8982 -11.4039 -11.4039 -10.6094 -10.6094 -10.5917 -10.5917 -10.5917 -10.5917 -10.0964 -10.0964 -10.0964 -10.0964 -3.8743 -3.8743 -3.7438 -3.7438 -3.6239 -3.6239 -2.5906 -2.5906 -2.5906 -2.5906 -2.3980 -2.3980 -2.3980 -2.3980 -0.5735 -0.5735 -0.3747 -0.3747 -0.3747 -0.3747 1.0206 1.0206 1.1896 1.1896 1.1896 1.1896 1.7590 1.7590 1.7590 1.7590 1.8179 1.8179 1.8488 1.8488 1.8488 1.8488 1.9993 1.9993 2.1994 2.1994 2.1994 2.1994 2.4229 2.4229 2.4922 2.4922 2.4922 2.4922 5.3088 5.3088 8.7734 8.7734 8.8857 8.8857 8.8857 8.8857 8.9079 8.9079 8.9962 8.9962 8.9962 8.9962 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 ( 22604 PWs) bands (ev): -18.3867 -18.3867 -18.3867 -18.3867 -17.3876 -17.3876 -17.3876 -17.3876 -17.2841 -17.2841 -14.9296 -14.9296 -14.9020 -14.9020 -11.3917 -11.3917 -10.6423 -10.6423 -10.5865 -10.5865 -10.5757 -10.5757 -10.1191 -10.1191 -10.1190 -10.1190 -3.8177 -3.8177 -3.7300 -3.7300 -3.5233 -3.5233 -2.5224 -2.5224 -2.4592 -2.4592 -2.3754 -2.3754 -2.3178 -2.3178 -0.6454 -0.6454 -0.3914 -0.3914 -0.2998 -0.2998 0.9354 0.9354 1.0939 1.0939 1.1583 1.1583 1.6499 1.6499 1.6662 1.6662 1.6927 1.6927 1.6937 1.6937 1.7359 1.7359 1.8500 1.8500 2.0560 2.0560 2.1610 2.1610 2.3138 2.3138 2.3883 2.3883 2.3942 2.3942 5.6747 5.6747 8.8873 8.8874 9.2922 9.2922 9.2975 9.2976 9.3915 9.3915 9.4071 9.4072 9.5120 9.5120 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 ( 22514 PWs) bands (ev): -18.3867 -18.3867 -18.3867 -18.3867 -17.3876 -17.3876 -17.3876 -17.3876 -17.2841 -17.2841 -14.9139 -14.9139 -14.9136 -14.9136 -11.3778 -11.3778 -10.6865 -10.6865 -10.5697 -10.5697 -10.5579 -10.5579 -10.1433 -10.1433 -10.1431 -10.1431 -3.7450 -3.7450 -3.7277 -3.7277 -3.4220 -3.4220 -2.4100 -2.4100 -2.3954 -2.3954 -2.2784 -2.2784 -2.2590 -2.2590 -0.8065 -0.8065 -0.3003 -0.3003 -0.2062 -0.2062 0.7618 0.7618 1.0918 1.0918 1.1173 1.1173 1.3715 1.3715 1.4993 1.4993 1.5021 1.5021 1.5482 1.5482 1.5527 1.5527 1.9442 1.9442 2.0035 2.0035 2.1124 2.1124 2.2385 2.2385 2.2804 2.2804 2.3293 2.3293 6.0444 6.0444 8.7885 8.7885 9.9262 9.9263 9.9582 9.9582 9.9921 9.9921 10.0274 10.0274 10.0842 10.0842 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 ( 22604 PWs) bands (ev): -18.3867 -18.3867 -18.3867 -18.3867 -17.3876 -17.3876 -17.3876 -17.3876 -17.2841 -17.2841 -14.9296 -14.9296 -14.9020 -14.9020 -11.3917 -11.3917 -10.6424 -10.6424 -10.5865 -10.5865 -10.5757 -10.5757 -10.1191 -10.1191 -10.1190 -10.1190 -3.8177 -3.8177 -3.7300 -3.7300 -3.5233 -3.5233 -2.5224 -2.5224 -2.4592 -2.4592 -2.3754 -2.3754 -2.3178 -2.3178 -0.6454 -0.6454 -0.3914 -0.3914 -0.2998 -0.2998 0.9354 0.9354 1.0939 1.0939 1.1583 1.1583 1.6499 1.6499 1.6662 1.6662 1.6927 1.6927 1.6937 1.6937 1.7359 1.7359 1.8500 1.8500 2.0560 2.0560 2.1610 2.1610 2.3138 2.3138 2.3883 2.3883 2.3942 2.3942 5.6747 5.6747 8.8873 8.8874 9.2922 9.2922 9.2975 9.2975 9.3915 9.3915 9.4071 9.4071 9.5119 9.5119 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 ( 22604 PWs) bands (ev): -18.3867 -18.3867 -18.3867 -18.3867 -17.3876 -17.3876 -17.3875 -17.3875 -17.2841 -17.2841 -14.9280 -14.9280 -14.9022 -14.9022 -11.3881 -11.3881 -10.6148 -10.6148 -10.5995 -10.5995 -10.5938 -10.5938 -10.1594 -10.1594 -10.0935 -10.0935 -3.7992 -3.7992 -3.7239 -3.7239 -3.4894 -3.4894 -2.4924 -2.4924 -2.4320 -2.4320 -2.3326 -2.3326 -2.3165 -2.3165 -0.5538 -0.5538 -0.4127 -0.4127 -0.3809 -0.3809 0.8430 0.8430 1.1173 1.1173 1.1576 1.1576 1.4877 1.4877 1.6671 1.6671 1.7103 1.7103 1.7327 1.7327 1.7546 1.7546 1.8446 1.8446 1.9925 1.9925 2.0710 2.0710 2.2048 2.2048 2.2635 2.2635 2.4630 2.4630 5.7867 5.7867 9.2088 9.2088 9.3786 9.3786 9.4410 9.4410 9.4959 9.4959 9.5088 9.5088 9.7207 9.7207 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 ( 22575 PWs) bands (ev): -18.3867 -18.3867 -18.3867 -18.3867 -17.3876 -17.3876 -17.3876 -17.3876 -17.2841 -17.2841 -14.9175 -14.9175 -14.9085 -14.9085 -11.3745 -11.3745 -10.6519 -10.6519 -10.5919 -10.5919 -10.5787 -10.5787 -10.1805 -10.1805 -10.1155 -10.1155 -3.7363 -3.7363 -3.7111 -3.7111 -3.3871 -3.3871 -2.3891 -2.3891 -2.3187 -2.3187 -2.2853 -2.2853 -2.2499 -2.2499 -0.6523 -0.6523 -0.3929 -0.3929 -0.2970 -0.2970 0.7078 0.7078 0.9841 0.9841 1.1245 1.1245 1.3242 1.3242 1.5251 1.5251 1.5466 1.5466 1.6354 1.6354 1.6630 1.6630 1.8712 1.8712 1.8828 1.8828 1.9825 1.9825 2.1003 2.1003 2.1678 2.1678 2.3702 2.3702 6.1427 6.1427 9.2722 9.2722 9.9913 9.9913 10.0361 10.0361 10.0679 10.0679 10.2203 10.2203 10.4089 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 ( 22612 PWs) bands (ev): -18.3867 -18.3867 -18.3867 -18.3867 -17.3876 -17.3876 -17.3876 -17.3876 -17.2841 -17.2841 -14.9202 -14.9202 -14.9073 -14.9073 -11.3786 -11.3786 -10.6519 -10.6519 -10.6043 -10.6043 -10.5630 -10.5630 -10.1431 -10.1431 -10.1374 -10.1374 -3.7579 -3.7579 -3.7152 -3.7152 -3.4214 -3.4214 -2.4179 -2.4179 -2.3403 -2.3403 -2.3305 -2.3305 -2.2664 -2.2664 -0.6585 -0.6585 -0.4411 -0.4411 -0.2419 -0.2419 0.8236 0.8236 0.9638 0.9638 1.1090 1.1090 1.4599 1.4599 1.4859 1.4859 1.6255 1.6255 1.6610 1.6610 1.6669 1.6669 1.8618 1.8618 1.8745 1.8745 2.0498 2.0498 2.1852 2.1852 2.2853 2.2853 2.3078 2.3078 6.0319 6.0319 9.1382 9.1382 9.7150 9.7150 9.7402 9.7402 10.0430 10.0430 10.0515 10.0515 10.1577 10.1577 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 ( 22514 PWs) bands (ev): -18.3867 -18.3867 -18.3867 -18.3867 -17.3876 -17.3876 -17.3876 -17.3876 -17.2841 -17.2841 -14.9139 -14.9139 -14.9136 -14.9136 -11.3778 -11.3778 -10.6865 -10.6865 -10.5697 -10.5697 -10.5579 -10.5579 -10.1433 -10.1433 -10.1431 -10.1431 -3.7450 -3.7450 -3.7277 -3.7277 -3.4220 -3.4220 -2.4100 -2.4100 -2.3954 -2.3954 -2.2784 -2.2784 -2.2590 -2.2590 -0.8065 -0.8065 -0.3003 -0.3003 -0.2062 -0.2062 0.7618 0.7618 1.0918 1.0918 1.1173 1.1173 1.3715 1.3715 1.4993 1.4993 1.5021 1.5021 1.5482 1.5482 1.5526 1.5526 1.9442 1.9442 2.0035 2.0035 2.1124 2.1124 2.2385 2.2385 2.2804 2.2804 2.3293 2.3293 6.0444 6.0444 8.7885 8.7885 9.9262 9.9262 9.9582 9.9582 9.9921 9.9921 10.0274 10.0274 10.0842 10.0842 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 ( 22575 PWs) bands (ev): -18.3867 -18.3867 -18.3867 -18.3867 -17.3876 -17.3876 -17.3876 -17.3876 -17.2841 -17.2841 -14.9175 -14.9175 -14.9085 -14.9085 -11.3745 -11.3745 -10.6519 -10.6519 -10.5919 -10.5919 -10.5787 -10.5787 -10.1805 -10.1805 -10.1155 -10.1155 -3.7363 -3.7363 -3.7111 -3.7111 -3.3871 -3.3871 -2.3891 -2.3891 -2.3187 -2.3187 -2.2853 -2.2853 -2.2499 -2.2499 -0.6523 -0.6523 -0.3929 -0.3929 -0.2970 -0.2970 0.7078 0.7078 0.9841 0.9841 1.1245 1.1245 1.3242 1.3242 1.5251 1.5251 1.5466 1.5466 1.6354 1.6354 1.6630 1.6630 1.8712 1.8712 1.8828 1.8828 1.9825 1.9825 2.1003 2.1003 2.1678 2.1678 2.3702 2.3702 6.1427 6.1427 9.2722 9.2722 9.9913 9.9913 10.0361 10.0361 10.0679 10.0679 10.2202 10.2203 10.4088 10.4089 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 ( 22676 PWs) bands (ev): -18.3867 -18.3867 -18.3867 -18.3867 -17.3877 -17.3877 -17.3875 -17.3875 -17.2841 -17.2841 -14.9186 -14.9186 -14.9061 -14.9061 -11.3714 -11.3714 -10.6205 -10.6205 -10.6072 -10.6072 -10.5918 -10.5918 -10.2265 -10.2265 -10.0905 -10.0905 -3.7219 -3.7219 -3.6989 -3.6989 -3.3534 -3.3534 -2.3872 -2.3872 -2.2619 -2.2619 -2.2445 -2.2445 -2.2323 -2.2323 -0.5377 -0.5377 -0.4630 -0.4630 -0.3303 -0.3303 0.5408 0.5408 1.0964 1.0964 1.1495 1.1495 1.1741 1.1741 1.3691 1.3691 1.5740 1.5740 1.7160 1.7160 1.7315 1.7315 1.8385 1.8385 1.8727 1.8727 1.9175 1.9175 1.9441 1.9441 2.0220 2.0220 2.4516 2.4516 6.2340 6.2340 9.6922 9.6922 10.0619 10.0619 10.0653 10.0653 10.1528 10.1528 10.4932 10.4932 10.5237 10.5237 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 ( 22575 PWs) bands (ev): -18.3867 -18.3867 -18.3867 -18.3867 -17.3876 -17.3876 -17.3876 -17.3876 -17.2841 -17.2841 -14.9175 -14.9175 -14.9085 -14.9085 -11.3745 -11.3745 -10.6519 -10.6519 -10.5919 -10.5919 -10.5787 -10.5787 -10.1805 -10.1805 -10.1155 -10.1155 -3.7363 -3.7363 -3.7111 -3.7111 -3.3871 -3.3871 -2.3891 -2.3891 -2.3187 -2.3187 -2.2853 -2.2853 -2.2499 -2.2499 -0.6523 -0.6523 -0.3929 -0.3929 -0.2970 -0.2970 0.7078 0.7078 0.9841 0.9841 1.1245 1.1245 1.3242 1.3242 1.5251 1.5251 1.5466 1.5466 1.6354 1.6354 1.6630 1.6630 1.8712 1.8712 1.8828 1.8828 1.9825 1.9825 2.1003 2.1003 2.1678 2.1678 2.3702 2.3702 6.1427 6.1427 9.2722 9.2722 9.9913 9.9913 10.0361 10.0361 10.0679 10.0679 10.2203 10.2203 10.4089 10.4090 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 ( 22612 PWs) bands (ev): -18.3867 -18.3867 -18.3867 -18.3867 -17.3876 -17.3876 -17.3876 -17.3876 -17.2841 -17.2841 -14.9202 -14.9202 -14.9073 -14.9073 -11.3786 -11.3786 -10.6519 -10.6519 -10.6043 -10.6043 -10.5630 -10.5630 -10.1431 -10.1431 -10.1374 -10.1374 -3.7579 -3.7579 -3.7152 -3.7152 -3.4214 -3.4214 -2.4179 -2.4179 -2.3403 -2.3403 -2.3305 -2.3305 -2.2664 -2.2664 -0.6585 -0.6585 -0.4411 -0.4411 -0.2419 -0.2419 0.8236 0.8236 0.9638 0.9638 1.1090 1.1090 1.4599 1.4599 1.4859 1.4859 1.6255 1.6255 1.6610 1.6610 1.6669 1.6669 1.8618 1.8618 1.8745 1.8745 2.0498 2.0498 2.1852 2.1852 2.2853 2.2853 2.3078 2.3078 6.0319 6.0319 9.1382 9.1382 9.7150 9.7150 9.7402 9.7402 10.0430 10.0430 10.0515 10.0515 10.1577 10.1577 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 ( 22548 PWs) bands (ev): -18.3867 -18.3867 -18.3867 -18.3867 -17.3876 -17.3876 -17.3876 -17.3876 -17.2841 -17.2841 -14.9123 -14.9123 -14.9123 -14.9123 -11.3701 -11.3701 -10.6279 -10.6279 -10.6061 -10.6061 -10.5976 -10.5976 -10.1817 -10.1817 -10.1243 -10.1243 -3.7182 -3.7182 -3.7037 -3.7037 -3.3520 -3.3520 -2.3260 -2.3260 -2.3068 -2.3068 -2.2622 -2.2622 -2.2384 -2.2384 -0.5416 -0.5416 -0.4342 -0.4342 -0.3826 -0.3826 0.7506 0.7506 0.7761 0.7761 1.1631 1.1631 1.3309 1.3309 1.4628 1.4628 1.6232 1.6232 1.6438 1.6438 1.6605 1.6605 1.7256 1.7256 1.8971 1.8971 1.9131 1.9131 1.9673 1.9673 2.2421 2.2421 2.2666 2.2666 6.2553 6.2553 9.6144 9.6144 10.0931 10.0931 10.2861 10.2861 10.3989 10.3989 10.4070 10.4070 10.7688 10.7688 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 3.4936 ev ! total energy = -450.41603729 Ry Harris-Foulkes estimate = -450.41603728 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -170.41463122 Ry hartree contribution = 117.49741811 Ry xc contribution = -126.05859641 Ry ewald contribution = -271.44022777 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2SnCl6.save init_run : 3.42s CPU 3.59s WALL ( 1 calls) electrons : 103.53s CPU 104.25s WALL ( 1 calls) Called by init_run: wfcinit : 2.70s CPU 2.76s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 88.80s CPU 89.37s WALL ( 9 calls) sum_band : 12.22s CPU 12.32s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.10s CPU 0.09s WALL ( 9 calls) newd : 2.60s CPU 2.64s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.29s WALL ( 247 calls) cegterg : 83.83s CPU 84.31s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.98s CPU 0.99s WALL ( 117 calls) addusdens : 0.60s CPU 0.61s WALL ( 9 calls) Called by *egterg: h_psi : 60.92s CPU 61.39s WALL ( 715 calls) s_psi : 2.94s CPU 2.91s WALL ( 715 calls) g_psi : 0.07s CPU 0.08s WALL ( 585 calls) cdiaghg : 14.84s CPU 14.75s WALL ( 689 calls) cegterg:over : 2.70s CPU 2.74s WALL ( 585 calls) cegterg:upda : 2.34s CPU 2.43s WALL ( 585 calls) cegterg:last : 0.69s CPU 0.71s WALL ( 117 calls) cdiaghg:chol : 0.68s CPU 0.62s WALL ( 689 calls) cdiaghg:inve : 0.41s CPU 0.43s WALL ( 689 calls) cdiaghg:para : 1.02s CPU 0.93s WALL ( 1378 calls) Called by h_psi: h_psi:vloc : 53.02s CPU 53.43s WALL ( 715 calls) h_psi:vnl : 7.82s CPU 7.85s WALL ( 715 calls) add_vuspsi : 4.32s CPU 4.33s WALL ( 715 calls) General routines calbec : 4.62s CPU 4.65s WALL ( 832 calls) fft : 0.16s CPU 0.16s WALL ( 173 calls) fftw : 59.50s CPU 60.01s WALL ( 138652 calls) Parallel routines fft_scatter : 30.46s CPU 31.13s WALL ( 138825 calls) PWSCF : 1m53.63s CPU 1m56.87s WALL This run was terminated on: 8: 1: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=