Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 2:52:19 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 59 44 12 2570 1630 236 Max 60 45 14 2577 1655 240 Sum 4267 3193 871 185165 118237 17153 bravais-lattice index = 14 lattice parameter (alat) = 15.5004 a.u. unit-cell volume = 2633.3615 (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)= 15.500362 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 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. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Sn 14.00 118.71000 Sn( 1.00) I 7.00 126.90450 I( 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: 185165 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 118237 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 424, 88) NL pseudopotentials 0.99 Mb ( 212, 306) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2577) G-vector shells 0.01 Mb ( 820) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.28 Mb ( 424, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.82 Mb ( 306, 2, 88) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 73.95273, renormalised to 74.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 74.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 5.5 total cpu time spent up to now is 20.9 secs total energy = -482.13008701 Ry Harris-Foulkes estimate = -482.22567786 Ry estimated scf accuracy < 0.14775258 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 2.4 total cpu time spent up to now is 28.1 secs total energy = -482.14144702 Ry Harris-Foulkes estimate = -482.22191476 Ry estimated scf accuracy < 0.15646427 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 2.0 total cpu time spent up to now is 34.7 secs total energy = -482.18080378 Ry Harris-Foulkes estimate = -482.18847667 Ry estimated scf accuracy < 0.01864510 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-05, avg # of iterations = 2.8 total cpu time spent up to now is 41.7 secs total energy = -482.18461316 Ry Harris-Foulkes estimate = -482.18466023 Ry estimated scf accuracy < 0.00042295 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-07, avg # of iterations = 6.6 total cpu time spent up to now is 51.3 secs total energy = -482.18469697 Ry Harris-Foulkes estimate = -482.18469510 Ry estimated scf accuracy < 0.00000699 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-09, avg # of iterations = 3.0 total cpu time spent up to now is 59.5 secs total energy = -482.18469999 Ry Harris-Foulkes estimate = -482.18469943 Ry estimated scf accuracy < 0.00000033 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-10, avg # of iterations = 2.8 total cpu time spent up to now is 67.1 secs total energy = -482.18470016 Ry Harris-Foulkes estimate = -482.18470010 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 3.1 total cpu time spent up to now is 75.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14841 PWs) bands (ev): -23.0305 -23.0305 -23.0300 -23.0300 -18.9118 -18.9118 -18.9118 -18.9118 -17.8898 -17.8898 -17.8898 -17.8898 -17.8532 -17.8532 -9.2846 -9.2846 -8.4535 -8.4535 -8.4429 -8.4429 -8.4429 -8.4429 -8.0737 -8.0737 -8.0737 -8.0737 -7.7191 -7.7191 -7.7089 -7.7089 -6.8469 -6.8469 -6.8469 -6.8469 -6.8325 -6.8325 -6.8325 -6.8325 -3.8571 -3.8571 -0.5022 -0.5022 -0.5022 -0.5022 -0.2545 -0.2545 0.5013 0.5013 0.5013 0.5013 0.9761 0.9761 1.7263 1.7263 2.0172 2.0172 2.0172 2.0172 2.3864 2.3864 2.3864 2.3864 2.4242 2.4242 2.4700 2.4700 2.7997 2.7997 2.7997 2.7997 3.2752 3.2752 3.2752 3.2752 3.3788 3.3788 6.6464 6.6464 6.9266 6.9266 7.1060 7.1060 7.2115 7.2115 7.2115 7.2116 7.9095 7.9095 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 0.9847 0.9847 0.9847 0.9847 0.0307 0.0307 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 ( 14791 PWs) bands (ev): -23.0304 -23.0304 -23.0300 -23.0300 -18.9118 -18.9118 -18.9118 -18.9118 -17.8898 -17.8898 -17.8898 -17.8898 -17.8532 -17.8532 -9.2389 -9.2389 -8.5384 -8.5384 -8.4237 -8.4237 -8.4149 -8.4149 -8.1197 -8.1197 -8.1152 -8.1152 -7.7051 -7.7051 -7.6983 -7.6983 -6.8397 -6.8397 -6.8315 -6.8315 -6.8284 -6.8284 -6.8246 -6.8246 -3.7382 -3.7382 -0.5861 -0.5861 -0.3252 -0.3252 -0.1239 -0.1239 0.5644 0.5644 0.5810 0.5810 1.0830 1.0830 1.4725 1.4725 1.8007 1.8007 1.9576 1.9576 2.0245 2.0245 2.0979 2.0979 2.3457 2.3457 2.4221 2.4221 2.5241 2.5241 2.8079 2.8079 3.0389 3.0389 3.1187 3.1187 3.8519 3.8519 6.8304 6.8304 7.1896 7.1897 7.5015 7.5015 7.5976 7.5976 7.7522 7.7523 8.2317 8.2356 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 ( 14788 PWs) bands (ev): -23.0302 -23.0302 -23.0302 -23.0302 -18.9118 -18.9118 -18.9118 -18.9118 -17.8898 -17.8898 -17.8898 -17.8898 -17.8532 -17.8532 -9.1807 -9.1807 -8.6396 -8.6396 -8.3882 -8.3882 -8.3769 -8.3769 -8.1735 -8.1735 -8.1665 -8.1665 -7.6923 -7.6923 -7.6897 -7.6897 -6.8290 -6.8290 -6.8281 -6.8281 -6.8192 -6.8192 -6.8147 -6.8147 -3.6116 -3.6116 -0.7119 -0.7119 -0.0881 -0.0881 0.1158 0.1158 0.6709 0.6709 0.7041 0.7041 1.1068 1.1068 1.2949 1.2949 1.5000 1.5000 1.6645 1.6645 1.6668 1.6668 1.8357 1.8357 2.2766 2.2766 2.3521 2.3521 2.5919 2.5919 2.7632 2.7632 2.8059 2.8059 3.0100 3.0100 4.2661 4.2661 6.5136 6.5136 7.9068 7.9068 7.9588 7.9588 8.1368 8.1368 8.3188 8.3188 8.7175 8.7180 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 ( 14791 PWs) bands (ev): -23.0304 -23.0304 -23.0300 -23.0300 -18.9118 -18.9118 -18.9118 -18.9118 -17.8898 -17.8898 -17.8898 -17.8898 -17.8532 -17.8532 -9.2389 -9.2389 -8.5384 -8.5384 -8.4237 -8.4237 -8.4149 -8.4149 -8.1197 -8.1197 -8.1152 -8.1152 -7.7051 -7.7051 -7.6983 -7.6983 -6.8397 -6.8397 -6.8315 -6.8315 -6.8284 -6.8284 -6.8246 -6.8246 -3.7382 -3.7382 -0.5861 -0.5861 -0.3252 -0.3252 -0.1239 -0.1239 0.5644 0.5644 0.5810 0.5810 1.0830 1.0830 1.4725 1.4725 1.8007 1.8007 1.9576 1.9576 2.0245 2.0245 2.0979 2.0979 2.3457 2.3457 2.4221 2.4221 2.5241 2.5241 2.8079 2.8079 3.0389 3.0389 3.1187 3.1187 3.8519 3.8519 6.8304 6.8304 7.1896 7.1897 7.5015 7.5015 7.5976 7.5976 7.7522 7.7523 8.2331 8.2349 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 ( 14744 PWs) bands (ev): -23.0304 -23.0304 -23.0301 -23.0301 -18.9118 -18.9118 -18.9118 -18.9118 -17.8898 -17.8898 -17.8898 -17.8898 -17.8532 -17.8532 -9.2252 -9.2252 -8.4682 -8.4682 -8.4638 -8.4638 -8.4590 -8.4590 -8.1894 -8.1894 -8.0701 -8.0701 -7.6996 -7.6996 -7.6972 -7.6972 -6.8339 -6.8339 -6.8304 -6.8304 -6.8297 -6.8297 -6.8190 -6.8190 -3.6970 -3.6970 -0.4459 -0.4459 -0.3590 -0.3590 -0.1732 -0.1732 0.4788 0.4788 0.6786 0.6786 1.1496 1.1496 1.4480 1.4480 1.7205 1.7205 1.9309 1.9309 1.9327 1.9327 2.1804 2.1804 2.3055 2.3055 2.3407 2.3407 2.4358 2.4358 2.6696 2.6696 2.8782 2.8782 3.1280 3.1280 4.0222 4.0222 7.1962 7.1963 7.3766 7.3766 7.5266 7.5266 7.6544 7.6544 7.6589 7.6590 8.3016 8.3017 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 ( 14800 PWs) bands (ev): -23.0303 -23.0303 -23.0302 -23.0302 -18.9118 -18.9118 -18.9118 -18.9118 -17.8898 -17.8898 -17.8898 -17.8898 -17.8532 -17.8532 -9.1681 -9.1681 -8.5795 -8.5795 -8.4408 -8.4408 -8.4269 -8.4269 -8.2224 -8.2224 -8.1099 -8.1099 -7.6917 -7.6917 -7.6857 -7.6857 -6.8271 -6.8271 -6.8256 -6.8256 -6.8170 -6.8170 -6.8112 -6.8112 -3.5676 -3.5676 -0.5149 -0.5149 -0.1765 -0.1765 -0.0005 -0.0005 0.5517 0.5517 0.7687 0.7687 1.1236 1.1236 1.4042 1.4042 1.4763 1.4763 1.6713 1.6713 1.8555 1.8555 1.9053 1.9053 2.1116 2.1116 2.2137 2.2137 2.4265 2.4265 2.6012 2.6012 2.6683 2.6683 2.9439 2.9439 4.4413 4.4413 7.0465 7.0465 7.8282 7.8282 8.0017 8.0017 8.2901 8.2901 8.3366 8.3366 8.7862 8.7862 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 ( 14793 PWs) bands (ev): -23.0303 -23.0303 -23.0301 -23.0301 -18.9118 -18.9118 -18.9118 -18.9118 -17.8898 -17.8898 -17.8898 -17.8898 -17.8532 -17.8532 -9.1858 -9.1858 -8.5776 -8.5776 -8.4691 -8.4691 -8.3830 -8.3830 -8.1690 -8.1690 -8.1392 -8.1392 -7.6952 -7.6952 -7.6884 -7.6884 -6.8312 -6.8312 -6.8252 -6.8252 -6.8196 -6.8196 -6.8156 -6.8156 -3.6118 -3.6118 -0.5400 -0.5400 -0.2799 -0.2799 0.0430 0.0430 0.6205 0.6205 0.6874 0.6874 1.1042 1.1042 1.3440 1.3440 1.5249 1.5249 1.7982 1.7982 1.8708 1.8708 2.0530 2.0530 2.1093 2.1093 2.2918 2.2918 2.4014 2.4014 2.7101 2.7101 2.8416 2.8416 2.8753 2.8753 4.2849 4.2849 6.9996 6.9996 7.6179 7.6179 7.8926 7.8926 8.1021 8.1021 8.2202 8.2202 8.6210 8.6210 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 ( 14788 PWs) bands (ev): -23.0302 -23.0302 -23.0302 -23.0302 -18.9118 -18.9118 -18.9118 -18.9118 -17.8898 -17.8898 -17.8898 -17.8898 -17.8532 -17.8532 -9.1807 -9.1807 -8.6396 -8.6396 -8.3882 -8.3882 -8.3769 -8.3769 -8.1735 -8.1735 -8.1665 -8.1665 -7.6923 -7.6923 -7.6897 -7.6897 -6.8290 -6.8290 -6.8281 -6.8281 -6.8192 -6.8192 -6.8147 -6.8147 -3.6116 -3.6116 -0.7119 -0.7119 -0.0881 -0.0881 0.1158 0.1158 0.6709 0.6709 0.7041 0.7041 1.1068 1.1068 1.2949 1.2949 1.5000 1.5000 1.6645 1.6645 1.6668 1.6668 1.8357 1.8357 2.2766 2.2766 2.3521 2.3521 2.5919 2.5919 2.7632 2.7632 2.8059 2.8059 3.0100 3.0100 4.2661 4.2661 6.5136 6.5136 7.9068 7.9068 7.9588 7.9588 8.1368 8.1368 8.3188 8.3188 8.7173 8.7180 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 ( 14800 PWs) bands (ev): -23.0303 -23.0303 -23.0302 -23.0302 -18.9118 -18.9118 -18.9118 -18.9118 -17.8898 -17.8898 -17.8898 -17.8898 -17.8532 -17.8532 -9.1681 -9.1681 -8.5795 -8.5795 -8.4408 -8.4408 -8.4269 -8.4269 -8.2224 -8.2224 -8.1099 -8.1099 -7.6917 -7.6917 -7.6857 -7.6857 -6.8271 -6.8271 -6.8256 -6.8256 -6.8170 -6.8170 -6.8112 -6.8112 -3.5676 -3.5676 -0.5148 -0.5148 -0.1765 -0.1765 -0.0005 -0.0005 0.5517 0.5517 0.7687 0.7687 1.1236 1.1236 1.4042 1.4042 1.4763 1.4763 1.6713 1.6713 1.8555 1.8555 1.9053 1.9053 2.1116 2.1116 2.2137 2.2137 2.4265 2.4265 2.6012 2.6012 2.6683 2.6683 2.9439 2.9439 4.4413 4.4413 7.0465 7.0465 7.8282 7.8282 8.0017 8.0017 8.2901 8.2901 8.3366 8.3366 8.7862 8.7862 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 ( 14748 PWs) bands (ev): -23.0303 -23.0303 -23.0301 -23.0301 -18.9118 -18.9118 -18.9118 -18.9118 -17.8898 -17.8898 -17.8898 -17.8898 -17.8532 -17.8532 -9.1546 -9.1546 -8.4836 -8.4836 -8.4797 -8.4797 -8.4653 -8.4653 -8.3221 -8.3221 -8.0665 -8.0665 -7.6901 -7.6901 -7.6812 -7.6812 -6.8285 -6.8285 -6.8208 -6.8208 -6.8127 -6.8127 -6.8078 -6.8078 -3.5225 -3.5225 -0.3848 -0.3848 -0.1405 -0.1405 -0.0535 -0.0535 0.4276 0.4276 0.7915 0.7915 1.1588 1.1588 1.5601 1.5601 1.5787 1.5787 1.5796 1.5796 1.7229 1.7229 1.8388 1.8388 2.0285 2.0285 2.1396 2.1396 2.2006 2.2006 2.5271 2.5271 2.5953 2.5953 3.0505 3.0505 4.6049 4.6049 7.4228 7.4228 7.7451 7.7451 7.7542 7.7542 8.4247 8.4247 8.7527 8.7527 9.0480 9.0480 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 ( 14800 PWs) bands (ev): -23.0303 -23.0303 -23.0302 -23.0302 -18.9118 -18.9118 -18.9118 -18.9118 -17.8898 -17.8898 -17.8898 -17.8898 -17.8532 -17.8532 -9.1681 -9.1681 -8.5795 -8.5795 -8.4408 -8.4408 -8.4269 -8.4269 -8.2224 -8.2224 -8.1099 -8.1099 -7.6917 -7.6917 -7.6857 -7.6857 -6.8271 -6.8271 -6.8256 -6.8256 -6.8170 -6.8170 -6.8112 -6.8112 -3.5676 -3.5676 -0.5149 -0.5149 -0.1765 -0.1765 -0.0005 -0.0005 0.5517 0.5517 0.7687 0.7687 1.1236 1.1236 1.4042 1.4042 1.4763 1.4763 1.6713 1.6713 1.8555 1.8555 1.9053 1.9053 2.1116 2.1116 2.2137 2.2137 2.4265 2.4265 2.6012 2.6012 2.6683 2.6683 2.9439 2.9439 4.4413 4.4413 7.0465 7.0465 7.8282 7.8282 8.0017 8.0017 8.2901 8.2901 8.3366 8.3366 8.7862 8.7862 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 ( 14793 PWs) bands (ev): -23.0303 -23.0303 -23.0301 -23.0301 -18.9118 -18.9118 -18.9118 -18.9118 -17.8898 -17.8898 -17.8898 -17.8898 -17.8532 -17.8532 -9.1858 -9.1858 -8.5776 -8.5776 -8.4691 -8.4691 -8.3830 -8.3830 -8.1690 -8.1690 -8.1392 -8.1392 -7.6952 -7.6952 -7.6884 -7.6884 -6.8312 -6.8312 -6.8252 -6.8252 -6.8196 -6.8196 -6.8156 -6.8156 -3.6118 -3.6118 -0.5400 -0.5400 -0.2799 -0.2799 0.0430 0.0430 0.6205 0.6205 0.6874 0.6874 1.1042 1.1042 1.3440 1.3440 1.5249 1.5249 1.7982 1.7982 1.8708 1.8708 2.0530 2.0530 2.1093 2.1093 2.2918 2.2918 2.4014 2.4014 2.7101 2.7101 2.8416 2.8416 2.8753 2.8753 4.2849 4.2849 6.9996 6.9996 7.6179 7.6179 7.8926 7.8926 8.1021 8.1021 8.2202 8.2202 8.6210 8.6210 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 ( 14796 PWs) bands (ev): -23.0302 -23.0302 -23.0302 -23.0302 -18.9118 -18.9118 -18.9118 -18.9118 -17.8898 -17.8898 -17.8898 -17.8898 -17.8532 -17.8532 -9.1489 -9.1489 -8.5466 -8.5466 -8.4769 -8.4769 -8.4709 -8.4709 -8.1944 -8.1944 -8.1324 -8.1324 -7.6895 -7.6895 -7.6825 -7.6825 -6.8240 -6.8240 -6.8239 -6.8239 -6.8151 -6.8151 -6.8077 -6.8077 -3.5225 -3.5225 -0.3636 -0.3636 -0.1984 -0.1984 -0.0941 -0.0941 0.6168 0.6168 0.6847 0.6847 1.1429 1.1429 1.4656 1.4656 1.5662 1.5662 1.7339 1.7339 1.7692 1.7692 1.8811 1.8811 1.8910 1.8910 2.0921 2.0921 2.4123 2.4123 2.5417 2.5417 2.6745 2.6745 2.7675 2.7675 4.5966 4.5966 7.4422 7.4422 7.7513 7.7513 7.8419 7.8419 8.9022 8.9022 8.9464 8.9464 8.9999 9.0000 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 3.3318 ev ! total energy = -482.18470017 Ry Harris-Foulkes estimate = -482.18470017 Ry estimated scf accuracy < 7.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -158.34238546 Ry hartree contribution = 108.30870336 Ry xc contribution = -181.63628094 Ry ewald contribution = -250.51472790 Ry smearing contrib. (-TS) = -0.00000924 Ry convergence has been achieved in 8 iterations Writing output data file Rb2SnI6.save init_run : 2.61s CPU 2.70s WALL ( 1 calls) electrons : 68.64s CPU 69.35s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.12s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 57.52s CPU 58.06s WALL ( 9 calls) sum_band : 9.64s CPU 9.73s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.11s CPU 0.11s WALL ( 9 calls) newd : 1.36s CPU 1.40s WALL ( 9 calls) mix_rho : 0.07s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.14s WALL ( 247 calls) cegterg : 55.26s CPU 55.81s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.19s CPU 1.19s WALL ( 117 calls) addusdens : 0.86s CPU 0.87s WALL ( 9 calls) Called by *egterg: h_psi : 36.64s CPU 37.08s WALL ( 566 calls) s_psi : 2.26s CPU 2.17s WALL ( 566 calls) g_psi : 0.02s CPU 0.05s WALL ( 436 calls) cdiaghg : 13.56s CPU 13.48s WALL ( 540 calls) cegterg:over : 1.89s CPU 1.87s WALL ( 436 calls) cegterg:upda : 1.17s CPU 1.23s WALL ( 436 calls) cegterg:last : 0.45s CPU 0.47s WALL ( 117 calls) cdiaghg:chol : 0.48s CPU 0.47s WALL ( 540 calls) cdiaghg:inve : 0.29s CPU 0.34s WALL ( 540 calls) cdiaghg:para : 0.78s CPU 0.80s WALL ( 1080 calls) Called by h_psi: h_psi:vloc : 31.85s CPU 32.37s WALL ( 566 calls) h_psi:vnl : 4.73s CPU 4.64s WALL ( 566 calls) add_vuspsi : 2.53s CPU 2.43s WALL ( 566 calls) General routines calbec : 2.99s CPU 3.00s WALL ( 683 calls) fft : 0.28s CPU 0.31s WALL ( 273 calls) ffts : 0.06s CPU 0.04s WALL ( 72 calls) fftw : 36.37s CPU 36.97s WALL ( 133516 calls) interpolate : 0.11s CPU 0.11s WALL ( 72 calls) Parallel routines fft_scatter : 25.48s CPU 26.13s WALL ( 133861 calls) PWSCF : 1m18.04s CPU 1m20.09s WALL This run was terminated on: 2:53:39 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=