Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:29: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 32 9 1824 1027 154 Max 48 33 10 1829 1059 159 Sum 3427 2347 661 131451 75121 11191 bravais-lattice index = 14 lattice parameter (alat) = 13.3397 a.u. unit-cell volume = 1678.4938 (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 = 278.0000 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)= 13.339665 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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) K 9.00 39.09830 K( 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: 131451 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 75121 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 280, 88) NL pseudopotentials 0.65 Mb ( 140, 306) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1825) G-vector shells 0.01 Mb ( 665) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.50 Mb ( 280, 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 73.96120, renormalised to 74.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 18.8 secs per-process dynamical memory: 61.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.32E-04, avg # of iterations = 2.0 total cpu time spent up to now is 28.3 secs total energy = -488.92044315 Ry Harris-Foulkes estimate = -489.15018399 Ry estimated scf accuracy < 0.33202320 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-04, avg # of iterations = 4.2 total cpu time spent up to now is 34.4 secs total energy = -488.97982391 Ry Harris-Foulkes estimate = -489.11520499 Ry estimated scf accuracy < 0.25152188 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 2.0 total cpu time spent up to now is 39.0 secs total energy = -489.04274267 Ry Harris-Foulkes estimate = -489.04981874 Ry estimated scf accuracy < 0.01546345 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 4.5 total cpu time spent up to now is 44.6 secs total energy = -489.04631981 Ry Harris-Foulkes estimate = -489.04631242 Ry estimated scf accuracy < 0.00044561 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-07, avg # of iterations = 5.2 total cpu time spent up to now is 50.9 secs total energy = -489.04641740 Ry Harris-Foulkes estimate = -489.04641566 Ry estimated scf accuracy < 0.00000992 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 3.0 total cpu time spent up to now is 56.5 secs total energy = -489.04642126 Ry Harris-Foulkes estimate = -489.04642110 Ry estimated scf accuracy < 0.00000094 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 2.8 total cpu time spent up to now is 62.2 secs total energy = -489.04642159 Ry Harris-Foulkes estimate = -489.04642149 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 67.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9409 PWs) bands (ev): -25.6914 -25.6914 -25.6894 -25.6894 -18.7959 -18.7959 -18.7959 -18.7959 -17.7955 -17.7955 -17.7955 -17.7955 -17.6991 -17.6991 -11.8705 -11.8705 -11.0038 -11.0038 -10.9871 -10.9871 -10.9871 -10.9871 -10.4800 -10.4800 -10.4800 -10.4800 -9.3632 -9.3632 -9.3450 -9.3450 -9.0987 -9.0987 -9.0987 -9.0987 -9.0791 -9.0791 -9.0791 -9.0791 -4.1486 -4.1486 -1.1214 -1.1214 -1.0305 -1.0305 -1.0305 -1.0305 0.1097 0.1097 0.1097 0.1097 0.1576 0.1576 1.4306 1.4306 1.4306 1.4306 1.4906 1.4906 1.5745 1.5745 1.5745 1.5745 1.5951 1.5951 1.7402 1.7402 1.7402 1.7402 2.1583 2.1583 2.2291 2.2291 2.2291 2.2291 4.6208 4.6208 7.6987 7.6987 8.4627 8.4627 8.7940 8.7940 8.7940 8.7940 8.9410 8.9410 9.3558 9.3558 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 ( 9441 PWs) bands (ev): -25.6911 -25.6911 -25.6897 -25.6897 -18.7959 -18.7959 -18.7959 -18.7959 -17.7955 -17.7955 -17.7955 -17.7955 -17.6991 -17.6991 -11.8217 -11.8217 -11.0842 -11.0842 -10.9698 -10.9698 -10.9587 -10.9587 -10.5240 -10.5240 -10.5233 -10.5233 -9.3496 -9.3496 -9.3375 -9.3375 -9.0900 -9.0900 -9.0802 -9.0802 -9.0747 -9.0747 -9.0696 -9.0696 -3.9968 -3.9968 -1.2114 -1.2114 -0.8912 -0.8912 -0.8349 -0.8349 0.1595 0.1595 0.2317 0.2317 0.2734 0.2734 1.2002 1.2002 1.2207 1.2207 1.2561 1.2561 1.3231 1.3231 1.3287 1.3287 1.5434 1.5434 1.6855 1.6855 1.7561 1.7561 2.0085 2.0085 2.0764 2.0764 2.0994 2.0994 5.0888 5.0888 8.2394 8.2394 8.5366 8.5366 9.1453 9.1453 9.3291 9.3291 9.3302 9.3302 9.7269 9.7270 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 ( 9390 PWs) bands (ev): -25.6903 -25.6903 -25.6903 -25.6903 -18.7960 -18.7960 -18.7959 -18.7959 -17.7956 -17.7956 -17.7955 -17.7955 -17.6990 -17.6990 -11.7596 -11.7596 -11.1864 -11.1864 -10.9359 -10.9359 -10.9239 -10.9239 -10.5737 -10.5737 -10.5728 -10.5728 -9.3346 -9.3346 -9.3326 -9.3326 -9.0763 -9.0763 -9.0756 -9.0756 -9.0629 -9.0629 -9.0595 -9.0595 -3.8281 -3.8281 -1.3650 -1.3650 -0.6344 -0.6344 -0.5688 -0.5688 0.2964 0.2964 0.4192 0.4192 0.4749 0.4749 0.7207 0.7207 0.8881 0.8881 0.9011 0.9011 1.0372 1.0372 1.0374 1.0374 1.6869 1.6869 1.7192 1.7192 1.7683 1.7683 1.8890 1.8890 1.9188 1.9188 1.9693 1.9693 5.5427 5.5427 8.3776 8.3776 9.2087 9.2087 9.3848 9.3848 9.7277 9.7277 9.9551 9.9552 10.3724 10.3747 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 ( 9441 PWs) bands (ev): -25.6911 -25.6911 -25.6897 -25.6897 -18.7959 -18.7959 -18.7959 -18.7959 -17.7955 -17.7955 -17.7955 -17.7955 -17.6991 -17.6991 -11.8217 -11.8217 -11.0842 -11.0842 -10.9698 -10.9698 -10.9587 -10.9587 -10.5240 -10.5240 -10.5233 -10.5233 -9.3496 -9.3496 -9.3375 -9.3375 -9.0900 -9.0900 -9.0802 -9.0802 -9.0747 -9.0747 -9.0696 -9.0696 -3.9968 -3.9968 -1.2114 -1.2114 -0.8912 -0.8912 -0.8349 -0.8349 0.1595 0.1595 0.2317 0.2317 0.2734 0.2734 1.2002 1.2002 1.2207 1.2207 1.2561 1.2561 1.3231 1.3231 1.3287 1.3287 1.5434 1.5434 1.6855 1.6855 1.7561 1.7561 2.0085 2.0085 2.0764 2.0764 2.0994 2.0994 5.0888 5.0888 8.2394 8.2394 8.5366 8.5366 9.1453 9.1453 9.3291 9.3291 9.3302 9.3302 9.7268 9.7270 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 ( 9453 PWs) bands (ev): -25.6910 -25.6910 -25.6897 -25.6897 -18.7960 -18.7960 -18.7959 -18.7959 -17.7956 -17.7956 -17.7955 -17.7955 -17.6991 -17.6991 -11.8068 -11.8068 -11.0190 -11.0190 -11.0050 -11.0050 -11.0005 -11.0005 -10.5981 -10.5981 -10.4758 -10.4758 -9.3449 -9.3449 -9.3357 -9.3357 -9.0827 -9.0827 -9.0790 -9.0790 -9.0766 -9.0766 -9.0629 -9.0629 -3.9450 -3.9450 -1.0259 -1.0259 -0.9483 -0.9483 -0.8935 -0.8935 0.0386 0.0386 0.3451 0.3451 0.3819 0.3819 0.9809 0.9809 1.2590 1.2590 1.3031 1.3031 1.3199 1.3199 1.3664 1.3664 1.5671 1.5671 1.5764 1.5764 1.6538 1.6538 1.8340 1.8340 1.8820 1.8820 2.1987 2.1987 5.2381 5.2381 8.4182 8.4182 8.8651 8.8651 9.2093 9.2093 9.2923 9.2924 9.5206 9.5206 9.7390 9.7391 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 ( 9433 PWs) bands (ev): -25.6906 -25.6906 -25.6901 -25.6901 -18.7960 -18.7960 -18.7959 -18.7959 -17.7957 -17.7957 -17.7955 -17.7955 -17.6990 -17.6990 -11.7460 -11.7460 -11.1198 -11.1198 -10.9861 -10.9861 -10.9716 -10.9716 -10.6341 -10.6341 -10.5169 -10.5169 -9.3321 -9.3321 -9.3291 -9.3291 -9.0732 -9.0732 -9.0721 -9.0721 -9.0621 -9.0621 -9.0547 -9.0547 -3.7732 -3.7732 -1.1409 -1.1409 -0.7623 -0.7623 -0.6511 -0.6511 0.1127 0.1127 0.4611 0.4611 0.5977 0.5977 0.7469 0.7469 0.8514 0.8514 0.9273 0.9273 1.2409 1.2409 1.2760 1.2760 1.4720 1.4720 1.5636 1.5636 1.6305 1.6305 1.6408 1.6408 1.7379 1.7379 2.0610 2.0610 5.6805 5.6805 8.8945 8.8945 9.3291 9.3291 9.6574 9.6574 9.9186 9.9186 9.9492 9.9492 10.2220 10.2220 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 ( 9425 PWs) bands (ev): -25.6907 -25.6907 -25.6900 -25.6900 -18.7960 -18.7960 -18.7959 -18.7959 -17.7956 -17.7956 -17.7956 -17.7956 -17.6990 -17.6990 -11.7650 -11.7650 -11.1174 -11.1174 -11.0154 -11.0154 -10.9299 -10.9299 -10.5727 -10.5727 -10.5513 -10.5513 -9.3369 -9.3369 -9.3307 -9.3307 -9.0787 -9.0787 -9.0709 -9.0709 -9.0650 -9.0650 -9.0605 -9.0605 -3.8311 -3.8311 -1.1692 -1.1692 -0.8859 -0.8859 -0.5963 -0.5963 0.2101 0.2101 0.3789 0.3789 0.4211 0.4211 0.7832 0.7832 0.8633 0.8633 1.1981 1.1981 1.2684 1.2684 1.2991 1.2991 1.4422 1.4422 1.5225 1.5225 1.7275 1.7275 1.7740 1.7740 1.9321 1.9321 1.9541 1.9541 5.5362 5.5362 8.7738 8.7738 8.9941 8.9941 9.4180 9.4180 9.7776 9.7776 9.9011 9.9012 10.2278 10.2283 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 ( 9390 PWs) bands (ev): -25.6903 -25.6903 -25.6903 -25.6903 -18.7960 -18.7960 -18.7959 -18.7959 -17.7956 -17.7956 -17.7955 -17.7955 -17.6990 -17.6990 -11.7596 -11.7596 -11.1864 -11.1864 -10.9359 -10.9359 -10.9239 -10.9239 -10.5737 -10.5737 -10.5728 -10.5728 -9.3346 -9.3346 -9.3326 -9.3326 -9.0763 -9.0763 -9.0756 -9.0756 -9.0629 -9.0629 -9.0595 -9.0595 -3.8281 -3.8281 -1.3650 -1.3650 -0.6344 -0.6344 -0.5688 -0.5688 0.2964 0.2964 0.4192 0.4192 0.4749 0.4749 0.7207 0.7207 0.8881 0.8881 0.9011 0.9011 1.0372 1.0372 1.0374 1.0374 1.6869 1.6869 1.7192 1.7192 1.7683 1.7683 1.8890 1.8890 1.9188 1.9188 1.9693 1.9693 5.5427 5.5427 8.3776 8.3776 9.2087 9.2087 9.3848 9.3848 9.7277 9.7277 9.9551 9.9551 10.3723 10.3753 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 ( 9433 PWs) bands (ev): -25.6906 -25.6906 -25.6901 -25.6901 -18.7960 -18.7960 -18.7959 -18.7959 -17.7957 -17.7957 -17.7955 -17.7955 -17.6990 -17.6990 -11.7460 -11.7460 -11.1198 -11.1198 -10.9861 -10.9861 -10.9716 -10.9716 -10.6341 -10.6341 -10.5169 -10.5169 -9.3321 -9.3321 -9.3291 -9.3291 -9.0732 -9.0732 -9.0721 -9.0721 -9.0621 -9.0621 -9.0547 -9.0547 -3.7732 -3.7732 -1.1409 -1.1409 -0.7623 -0.7623 -0.6511 -0.6511 0.1127 0.1127 0.4611 0.4611 0.5977 0.5977 0.7469 0.7469 0.8514 0.8514 0.9273 0.9273 1.2409 1.2409 1.2760 1.2760 1.4720 1.4720 1.5636 1.5636 1.6305 1.6305 1.6408 1.6408 1.7379 1.7379 2.0610 2.0610 5.6805 5.6805 8.8945 8.8945 9.3291 9.3291 9.6574 9.6574 9.9186 9.9186 9.9492 9.9492 10.2220 10.2220 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 ( 9384 PWs) bands (ev): -25.6906 -25.6906 -25.6900 -25.6900 -18.7960 -18.7960 -18.7959 -18.7959 -17.7957 -17.7957 -17.7955 -17.7955 -17.6990 -17.6990 -11.7312 -11.7312 -11.0343 -11.0343 -11.0225 -11.0225 -11.0111 -11.0111 -10.7269 -10.7269 -10.4717 -10.4717 -9.3283 -9.3283 -9.3269 -9.3269 -9.0744 -9.0744 -9.0664 -9.0664 -9.0595 -9.0595 -9.0485 -9.0485 -3.7157 -3.7157 -0.9225 -0.9225 -0.8551 -0.8551 -0.6527 -0.6527 -0.0435 -0.0435 0.4809 0.4809 0.7389 0.7389 0.8457 0.8457 0.8795 0.8795 1.0185 1.0185 1.0794 1.0794 1.2286 1.2286 1.3443 1.3443 1.3854 1.3854 1.5291 1.5291 1.5680 1.5680 1.6014 1.6014 2.1877 2.1877 5.8115 5.8115 9.2653 9.2653 9.6147 9.6147 9.6585 9.6585 9.8643 9.8643 10.1304 10.1304 10.6321 10.6321 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 ( 9433 PWs) bands (ev): -25.6906 -25.6906 -25.6901 -25.6901 -18.7960 -18.7960 -18.7959 -18.7959 -17.7957 -17.7957 -17.7955 -17.7955 -17.6990 -17.6990 -11.7460 -11.7460 -11.1198 -11.1198 -10.9861 -10.9861 -10.9716 -10.9716 -10.6341 -10.6341 -10.5169 -10.5169 -9.3321 -9.3321 -9.3291 -9.3291 -9.0732 -9.0732 -9.0721 -9.0721 -9.0621 -9.0621 -9.0547 -9.0547 -3.7732 -3.7732 -1.1409 -1.1409 -0.7623 -0.7623 -0.6511 -0.6511 0.1127 0.1127 0.4611 0.4611 0.5977 0.5977 0.7469 0.7469 0.8514 0.8514 0.9273 0.9273 1.2409 1.2409 1.2760 1.2760 1.4720 1.4720 1.5636 1.5636 1.6305 1.6305 1.6408 1.6408 1.7379 1.7379 2.0610 2.0610 5.6805 5.6805 8.8945 8.8945 9.3291 9.3291 9.6574 9.6574 9.9186 9.9186 9.9492 9.9492 10.2220 10.2220 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 ( 9425 PWs) bands (ev): -25.6907 -25.6907 -25.6900 -25.6900 -18.7960 -18.7960 -18.7959 -18.7959 -17.7956 -17.7956 -17.7956 -17.7956 -17.6990 -17.6990 -11.7650 -11.7650 -11.1174 -11.1174 -11.0154 -11.0154 -10.9299 -10.9299 -10.5727 -10.5727 -10.5513 -10.5513 -9.3369 -9.3369 -9.3307 -9.3307 -9.0787 -9.0787 -9.0709 -9.0709 -9.0650 -9.0650 -9.0605 -9.0605 -3.8311 -3.8311 -1.1692 -1.1692 -0.8859 -0.8859 -0.5963 -0.5963 0.2101 0.2101 0.3789 0.3789 0.4211 0.4211 0.7832 0.7832 0.8633 0.8633 1.1981 1.1981 1.2684 1.2684 1.2991 1.2991 1.4422 1.4422 1.5225 1.5225 1.7275 1.7275 1.7740 1.7740 1.9321 1.9321 1.9541 1.9541 5.5362 5.5362 8.7738 8.7738 8.9941 8.9941 9.4180 9.4180 9.7776 9.7776 9.9011 9.9012 10.2273 10.2279 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 ( 9420 PWs) bands (ev): -25.6903 -25.6903 -25.6903 -25.6903 -18.7960 -18.7960 -18.7959 -18.7959 -17.7957 -17.7957 -17.7955 -17.7955 -17.6990 -17.6990 -11.7256 -11.7256 -11.0745 -11.0745 -11.0251 -11.0251 -11.0150 -11.0150 -10.6204 -10.6204 -10.5361 -10.5361 -9.3293 -9.3293 -9.3259 -9.3259 -9.0698 -9.0698 -9.0697 -9.0697 -9.0586 -9.0586 -9.0518 -9.0518 -3.7132 -3.7132 -0.9571 -0.9571 -0.8075 -0.8075 -0.7413 -0.7413 0.2162 0.2162 0.2327 0.2327 0.7566 0.7566 0.8700 0.8700 0.8711 0.8711 1.0131 1.0131 1.0427 1.0427 1.3223 1.3223 1.3606 1.3606 1.3638 1.3638 1.4911 1.4911 1.5970 1.5970 1.8753 1.8753 1.8941 1.8941 5.8250 5.8250 9.2408 9.2408 9.7113 9.7113 9.8964 9.8964 10.1019 10.1019 10.1045 10.1045 10.2932 10.2932 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 3.8384 ev ! total energy = -489.04642161 Ry Harris-Foulkes estimate = -489.04642161 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -184.91323699 Ry hartree contribution = 122.86955895 Ry xc contribution = -135.91080291 Ry ewald contribution = -291.09194066 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2SnCl6.save init_run : 1.94s CPU 2.05s WALL ( 1 calls) electrons : 48.36s CPU 48.96s WALL ( 1 calls) Called by init_run: wfcinit : 1.52s CPU 1.57s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 40.46s CPU 40.91s WALL ( 9 calls) sum_band : 6.67s CPU 6.77s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 1.23s CPU 1.26s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 247 calls) cegterg : 39.02s CPU 39.43s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.19s WALL ( 117 calls) addusdens : 0.64s CPU 0.64s WALL ( 9 calls) Called by *egterg: h_psi : 25.57s CPU 25.95s WALL ( 550 calls) s_psi : 1.75s CPU 1.83s WALL ( 550 calls) g_psi : 0.03s CPU 0.03s WALL ( 420 calls) cdiaghg : 9.76s CPU 9.79s WALL ( 524 calls) cegterg:over : 1.28s CPU 1.28s WALL ( 420 calls) cegterg:upda : 0.84s CPU 0.82s WALL ( 420 calls) cegterg:last : 0.30s CPU 0.31s WALL ( 117 calls) cdiaghg:chol : 0.40s CPU 0.42s WALL ( 524 calls) cdiaghg:inve : 0.32s CPU 0.29s WALL ( 524 calls) cdiaghg:para : 0.64s CPU 0.63s WALL ( 1048 calls) Called by h_psi: h_psi:vloc : 21.55s CPU 21.93s WALL ( 550 calls) h_psi:vnl : 3.98s CPU 3.97s WALL ( 550 calls) add_vuspsi : 2.14s CPU 2.11s WALL ( 550 calls) General routines calbec : 2.48s CPU 2.54s WALL ( 667 calls) fft : 0.12s CPU 0.11s WALL ( 273 calls) ffts : 0.01s CPU 0.03s WALL ( 72 calls) fftw : 24.78s CPU 25.15s WALL ( 132708 calls) interpolate : 0.05s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 16.87s CPU 17.11s WALL ( 133053 calls) PWSCF : 0m55.30s CPU 1m11.08s WALL This run was terminated on: 9:30:13 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=