Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:20 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 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 95 95 25 4261 4261 589 Max 96 96 26 4266 4266 594 Sum 6909 6909 1861 306983 306983 42631 bravais-lattice index = 14 lattice parameter (alat) = 16.4750 a.u. unit-cell volume = 3175.3890 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 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)= 16.475009 celldm(2)= 1.000000 celldm(3)= 0.710101 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.710101 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.408251 ) 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 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 Sn 14.00 118.71000 Sn( 1.00) I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3520627), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7041255), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3520627), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.7041255), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3520627), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.7041255), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 306983 G-vectors FFT dimensions: ( 96, 96, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.75 Mb ( 1084, 106) NL pseudopotentials 3.28 Mb ( 542, 396) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 4264) G-vector shells 0.02 Mb ( 2120) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.01 Mb ( 1084, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 1.28 Mb ( 396, 2, 106) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 87.92096, renormalised to 88.00000 Starting wfc are 104 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 6.2 secs per-process dynamical memory: 133.5 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 c_bands: 1 eigenvalues not converged ethr = 2.67E-04, avg # of iterations = 11.8 total cpu time spent up to now is 27.5 secs total energy = -605.65734388 Ry Harris-Foulkes estimate = -605.83321500 Ry estimated scf accuracy < 0.25550793 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 3.4 total cpu time spent up to now is 36.9 secs total energy = -605.72305088 Ry Harris-Foulkes estimate = -605.75988439 Ry estimated scf accuracy < 0.06065562 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-05, avg # of iterations = 3.8 total cpu time spent up to now is 46.4 secs total energy = -605.73973716 Ry Harris-Foulkes estimate = -605.74049547 Ry estimated scf accuracy < 0.00237389 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.70E-06, avg # of iterations = 14.8 total cpu time spent up to now is 62.1 secs total energy = -605.74039511 Ry Harris-Foulkes estimate = -605.74032813 Ry estimated scf accuracy < 0.00011448 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 4.4 total cpu time spent up to now is 71.6 secs total energy = -605.74042064 Ry Harris-Foulkes estimate = -605.74041891 Ry estimated scf accuracy < 0.00000591 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-09, avg # of iterations = 4.0 total cpu time spent up to now is 82.4 secs total energy = -605.74042399 Ry Harris-Foulkes estimate = -605.74042411 Ry estimated scf accuracy < 0.00000055 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-10, avg # of iterations = 3.1 total cpu time spent up to now is 91.1 secs total energy = -605.74042423 Ry Harris-Foulkes estimate = -605.74042419 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-11, avg # of iterations = 3.9 total cpu time spent up to now is 101.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 38365 PWs) bands (ev): -18.2057 -18.2057 -18.2055 -18.2055 -18.2020 -18.2020 -18.2012 -18.2012 -17.1736 -17.1736 -17.1730 -17.1730 -17.1694 -17.1694 -17.1677 -17.1677 -17.1585 -17.1585 -17.1583 -17.1583 -16.5220 -16.5220 -16.5206 -16.5206 -8.8347 -8.8347 -8.3758 -8.3758 -8.3443 -8.3443 -8.3408 -8.3408 -8.1108 -8.1108 -8.0964 -8.0964 -5.2639 -5.2639 -5.2580 -5.2580 -3.8185 -3.8185 -3.8130 -3.8130 -3.8048 -3.8048 -3.7940 -3.7940 -3.3667 -3.3667 -1.7480 -1.7480 -0.4039 -0.4039 -0.3997 -0.3997 -0.2179 -0.2179 -0.0998 -0.0998 0.7360 0.7360 1.4524 1.4524 1.5658 1.5658 1.6056 1.6056 1.6783 1.6783 1.9099 1.9099 1.9686 1.9686 2.0044 2.0044 2.1263 2.1263 2.4143 2.4143 2.5989 2.5989 2.6109 2.6109 2.6779 2.6779 3.7726 3.7726 5.1004 5.1004 5.4778 5.4778 6.7855 6.7855 7.4698 7.4698 7.5756 7.5756 7.8041 7.8041 7.8159 7.8160 7.9194 7.9194 8.4657 8.4657 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 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3521 ( 38437 PWs) bands (ev): -18.2055 -18.2055 -18.2053 -18.2053 -18.2020 -18.2020 -18.2012 -18.2012 -17.1730 -17.1730 -17.1725 -17.1725 -17.1694 -17.1694 -17.1677 -17.1677 -17.1585 -17.1585 -17.1583 -17.1583 -16.5216 -16.5216 -16.5203 -16.5203 -8.7590 -8.7590 -8.3476 -8.3476 -8.3388 -8.3388 -8.3355 -8.3355 -8.1906 -8.1906 -8.1112 -8.1112 -5.2690 -5.2690 -5.2584 -5.2584 -3.8292 -3.8292 -3.8189 -3.8189 -3.8050 -3.8050 -3.7994 -3.7994 -3.7531 -3.7531 -2.3343 -2.3343 -0.3698 -0.3698 -0.2173 -0.2173 0.6304 0.6304 0.6738 0.6738 0.8007 0.8007 1.3249 1.3249 1.4656 1.4656 1.5133 1.5133 1.8907 1.8907 1.9008 1.9008 1.9732 1.9732 2.0194 2.0194 2.2843 2.2843 2.4686 2.4686 2.5177 2.5177 2.5982 2.5982 2.7913 2.7913 3.8732 3.8732 4.9126 4.9126 5.2607 5.2607 6.8666 6.8666 7.3172 7.3172 7.4182 7.4182 7.8397 7.8397 7.9127 7.9128 8.1077 8.1078 8.1845 8.1845 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 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7041 ( 38426 PWs) bands (ev): -18.2052 -18.2052 -18.2050 -18.2050 -18.2020 -18.2020 -18.2013 -18.2013 -17.1724 -17.1724 -17.1719 -17.1719 -17.1694 -17.1694 -17.1677 -17.1677 -17.1586 -17.1586 -17.1584 -17.1584 -16.5212 -16.5212 -16.5200 -16.5200 -8.6437 -8.6437 -8.3351 -8.3351 -8.3301 -8.3301 -8.3245 -8.3245 -8.3164 -8.3164 -8.1116 -8.1116 -5.2800 -5.2800 -5.2537 -5.2537 -4.0554 -4.0554 -3.8472 -3.8472 -3.8392 -3.8392 -3.8013 -3.8013 -3.7886 -3.7886 -2.6622 -2.6622 -0.3385 -0.3385 -0.1369 -0.1369 0.8521 0.8521 0.8597 0.8597 1.1653 1.1653 1.3806 1.3806 1.4216 1.4216 1.8668 1.8668 1.9919 1.9919 2.0124 2.0124 2.0535 2.0535 2.1542 2.1542 2.2183 2.2183 2.3850 2.3850 2.8348 2.8348 2.9325 2.9325 3.1018 3.1018 4.5107 4.5107 4.5682 4.5682 4.9605 4.9605 4.9942 4.9942 5.5668 5.5668 7.5402 7.5402 8.1534 8.1534 8.3199 8.3199 8.3632 8.3632 8.3668 8.3669 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8922 0.8922 0.1078 0.1078 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 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 38429 PWs) bands (ev): -18.2057 -18.2057 -18.2056 -18.2056 -18.2018 -18.2018 -18.2014 -18.2014 -17.1734 -17.1734 -17.1732 -17.1732 -17.1690 -17.1690 -17.1681 -17.1681 -17.1584 -17.1584 -17.1583 -17.1583 -16.5217 -16.5217 -16.5210 -16.5210 -8.7629 -8.7629 -8.5773 -8.5773 -8.2876 -8.2876 -8.1986 -8.1986 -8.1719 -8.1719 -8.1194 -8.1194 -5.2595 -5.2595 -5.2568 -5.2568 -3.8120 -3.8120 -3.8085 -3.8085 -3.7971 -3.7971 -3.7931 -3.7931 -3.0883 -3.0883 -2.3718 -2.3718 -0.3171 -0.3171 -0.1843 -0.1843 -0.0032 -0.0032 0.4268 0.4268 0.6899 0.6899 1.0841 1.0841 1.5231 1.5231 1.5235 1.5235 1.6845 1.6845 1.8121 1.8121 1.8852 1.8852 1.9574 1.9574 2.2321 2.2321 2.3167 2.3167 2.4614 2.4614 2.5528 2.5528 2.6182 2.6182 2.9269 2.9269 6.1603 6.1603 6.5131 6.5131 7.3026 7.3026 7.7875 7.7875 7.8249 7.8249 7.9035 7.9035 8.0927 8.0927 8.1356 8.1357 8.1902 8.1902 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 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3521 ( 38365 PWs) bands (ev): -18.2054 -18.2054 -18.2053 -18.2053 -18.2018 -18.2018 -18.2014 -18.2014 -17.1729 -17.1729 -17.1726 -17.1726 -17.1690 -17.1690 -17.1681 -17.1681 -17.1585 -17.1585 -17.1584 -17.1584 -16.5213 -16.5213 -16.5206 -16.5206 -8.6892 -8.6892 -8.5181 -8.5181 -8.2838 -8.2838 -8.2397 -8.2397 -8.2007 -8.2007 -8.1707 -8.1707 -5.2634 -5.2634 -5.2577 -5.2577 -3.8224 -3.8224 -3.8101 -3.8101 -3.8052 -3.8052 -3.7948 -3.7948 -3.4790 -3.4790 -2.8169 -2.8169 0.0077 0.0077 0.2124 0.2124 0.5130 0.5130 0.7372 0.7372 0.8085 0.8085 1.1372 1.1372 1.4943 1.4943 1.5220 1.5220 1.6085 1.6085 1.7136 1.7136 1.8710 1.8710 1.9231 1.9231 2.3377 2.3377 2.4490 2.4490 2.5633 2.5633 2.6089 2.6089 2.7022 2.7022 2.9380 2.9380 6.0023 6.0023 6.3292 6.3292 6.9941 6.9941 7.1717 7.1717 7.5818 7.5818 7.7595 7.7595 7.9630 7.9630 7.9922 7.9922 8.0927 8.0927 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 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.7041 ( 38378 PWs) bands (ev): -18.2052 -18.2052 -18.2051 -18.2051 -18.2018 -18.2018 -18.2015 -18.2015 -17.1723 -17.1723 -17.1720 -17.1720 -17.1690 -17.1690 -17.1681 -17.1681 -17.1585 -17.1585 -17.1584 -17.1584 -16.5209 -16.5209 -16.5203 -16.5203 -8.5732 -8.5732 -8.4184 -8.4184 -8.3247 -8.3247 -8.3211 -8.3211 -8.2796 -8.2796 -8.1694 -8.1694 -5.2696 -5.2696 -5.2565 -5.2565 -3.8327 -3.8327 -3.8234 -3.8234 -3.8073 -3.8073 -3.7964 -3.7964 -3.7699 -3.7699 -3.1136 -3.1136 0.0644 0.0644 0.3718 0.3718 0.7442 0.7442 0.8293 0.8293 1.0483 1.0483 1.3928 1.3928 1.4405 1.4405 1.4501 1.4501 1.7250 1.7250 1.8345 1.8345 1.9367 1.9367 2.0744 2.0744 2.3702 2.3702 2.4678 2.4678 2.6665 2.6665 2.7433 2.7433 3.1652 3.1652 3.5663 3.5663 5.0300 5.0300 5.4239 5.4239 5.9073 5.9073 6.2760 6.2760 7.6257 7.6257 7.7773 7.7773 7.9003 7.9003 8.2296 8.2296 8.5310 8.5312 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 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 38337 PWs) bands (ev): -18.2057 -18.2057 -18.2056 -18.2056 -18.2017 -18.2017 -18.2015 -18.2015 -17.1734 -17.1734 -17.1732 -17.1732 -17.1687 -17.1687 -17.1683 -17.1683 -17.1584 -17.1584 -17.1584 -17.1584 -16.5215 -16.5215 -16.5211 -16.5211 -8.7054 -8.7054 -8.5978 -8.5978 -8.3421 -8.3421 -8.2624 -8.2624 -8.1291 -8.1291 -8.0965 -8.0965 -5.2562 -5.2562 -5.2550 -5.2550 -3.8055 -3.8055 -3.8031 -3.8031 -3.7926 -3.7926 -3.7907 -3.7907 -2.8792 -2.8792 -2.4979 -2.4979 -0.3574 -0.3574 -0.2373 -0.2373 -0.1805 -0.1805 0.2218 0.2218 0.9551 0.9551 1.0898 1.0898 1.4482 1.4482 1.4851 1.4851 1.7963 1.7963 1.8735 1.8735 1.9869 1.9869 1.9951 1.9951 2.2245 2.2245 2.2683 2.2683 2.3962 2.3962 2.4457 2.4457 2.6347 2.6347 3.0419 3.0419 5.5291 5.5291 6.5181 6.5181 7.7784 7.7784 7.8237 7.8237 8.0959 8.0959 8.1749 8.1749 8.3051 8.3053 8.4015 8.4015 8.4918 8.5620 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 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3521 ( 38378 PWs) bands (ev): -18.2054 -18.2054 -18.2054 -18.2054 -18.2017 -18.2017 -18.2015 -18.2015 -17.1728 -17.1728 -17.1727 -17.1727 -17.1687 -17.1687 -17.1683 -17.1683 -17.1585 -17.1585 -17.1584 -17.1584 -16.5211 -16.5211 -16.5208 -16.5208 -8.6305 -8.6305 -8.5249 -8.5249 -8.3428 -8.3428 -8.2694 -8.2694 -8.1885 -8.1885 -8.1658 -8.1658 -5.2589 -5.2589 -5.2559 -5.2559 -3.8120 -3.8120 -3.8035 -3.8035 -3.8002 -3.8002 -3.7959 -3.7959 -3.2862 -3.2862 -2.9416 -2.9416 -0.2105 -0.2105 0.1841 0.1841 0.5036 0.5036 0.6397 0.6397 0.9976 0.9976 1.0605 1.0605 1.4246 1.4246 1.5089 1.5089 1.7265 1.7265 1.7698 1.7698 1.8748 1.8748 1.9511 1.9511 2.2560 2.2560 2.4033 2.4033 2.5186 2.5186 2.5617 2.5617 2.7607 2.7607 3.1721 3.1721 5.3677 5.3677 6.3723 6.3723 7.0220 7.0220 7.1867 7.1867 7.6408 7.6408 8.0781 8.0781 8.2482 8.2482 8.3043 8.3043 8.3953 8.3954 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 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.7041 ( 38334 PWs) bands (ev): -18.2052 -18.2052 -18.2051 -18.2051 -18.2017 -18.2017 -18.2015 -18.2015 -17.1723 -17.1723 -17.1721 -17.1721 -17.1687 -17.1687 -17.1683 -17.1683 -17.1585 -17.1585 -17.1585 -17.1585 -16.5207 -16.5207 -16.5204 -16.5204 -8.5068 -8.5068 -8.3761 -8.3761 -8.3436 -8.3436 -8.3260 -8.3260 -8.3239 -8.3239 -8.2346 -8.2346 -5.2623 -5.2623 -5.2558 -5.2558 -3.8175 -3.8175 -3.8088 -3.8088 -3.8054 -3.8054 -3.7965 -3.7965 -3.5865 -3.5865 -3.2443 -3.2443 -0.1338 -0.1338 0.3005 0.3005 0.7481 0.7481 0.7787 0.7787 1.1959 1.1959 1.3165 1.3165 1.5583 1.5583 1.5687 1.5687 1.7215 1.7215 1.8539 1.8539 1.9116 1.9116 1.9920 1.9920 2.2161 2.2161 2.3812 2.3812 2.6130 2.6130 2.7409 2.7409 3.3715 3.3715 3.8224 3.8224 4.9871 4.9871 5.3154 5.3154 5.3527 5.3527 6.3006 6.3006 7.5304 7.5304 8.2991 8.2991 8.3632 8.3632 8.6183 8.6183 8.7079 8.7081 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 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5394 ev ! total energy = -605.74042425 Ry Harris-Foulkes estimate = -605.74042425 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -239.66844367 Ry hartree contribution = 155.77289333 Ry xc contribution = -203.40914706 Ry ewald contribution = -318.43568886 Ry smearing contrib. (-TS) = -0.00003799 Ry convergence has been achieved in 8 iterations Writing output data file CsSnI3.save init_run : 3.05s CPU 3.26s WALL ( 1 calls) electrons : 92.43s CPU 95.02s WALL ( 1 calls) Called by init_run: wfcinit : 2.15s CPU 2.20s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 80.07s CPU 81.17s WALL ( 9 calls) sum_band : 9.53s CPU 10.35s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.07s WALL ( 9 calls) newd : 2.96s CPU 3.68s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.40s WALL ( 171 calls) cegterg : 73.24s CPU 74.28s WALL ( 81 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.79s WALL ( 81 calls) addusdens : 0.72s CPU 1.42s WALL ( 9 calls) Called by *egterg: h_psi : 45.56s CPU 45.98s WALL ( 589 calls) s_psi : 3.88s CPU 3.85s WALL ( 589 calls) g_psi : 0.09s CPU 0.11s WALL ( 499 calls) cdiaghg : 14.44s CPU 14.52s WALL ( 571 calls) cegterg:over : 4.20s CPU 4.16s WALL ( 499 calls) cegterg:upda : 4.06s CPU 3.97s WALL ( 499 calls) cegterg:last : 1.08s CPU 1.07s WALL ( 81 calls) cdiaghg:chol : 0.62s CPU 0.68s WALL ( 571 calls) cdiaghg:inve : 0.53s CPU 0.51s WALL ( 571 calls) cdiaghg:para : 0.90s CPU 0.99s WALL ( 1142 calls) Called by h_psi: h_psi:vloc : 35.24s CPU 35.57s WALL ( 589 calls) h_psi:vnl : 10.14s CPU 10.19s WALL ( 589 calls) add_vuspsi : 5.05s CPU 5.09s WALL ( 589 calls) General routines calbec : 6.73s CPU 6.76s WALL ( 670 calls) fft : 0.14s CPU 0.14s WALL ( 173 calls) fftw : 39.52s CPU 39.84s WALL ( 117252 calls) Parallel routines fft_scatter : 20.01s CPU 20.02s WALL ( 117425 calls) PWSCF : 1m43.58s CPU 1m49.17s WALL This run was terminated on: 14:34: 9 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=