Program PWSCF v.5.1.1 starts on 29Jun2015 at 6:26:27 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 13 3 1271 851 125 Max 18 14 4 1282 867 142 Sum 823 637 187 61223 41175 6467 bravais-lattice index = 14 lattice parameter (alat) = 6.8881 a.u. unit-cell volume = 916.3847 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.888051 celldm(2)= 1.000000 celldm(3)= 3.237860 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 3.237860 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.308846 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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: /home/autes/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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Sn 14.00 118.71000 Sn( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6189300 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6189300 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6189300 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6189300 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6189300 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6189300 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1029487), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1029487), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1029487), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1029487), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1029487), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1029487), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1029487), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1029487), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 61223 G-vectors FFT dimensions: ( 36, 36, 120) Smooth grid: 41175 G-vectors FFT dimensions: ( 32, 32, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 220, 62) NL pseudopotentials 0.34 Mb ( 110, 204) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1275) G-vector shells 0.00 Mb ( 646) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.83 Mb ( 220, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.47 Mb ( 3888, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 51.99768, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 43.8 secs per-process dynamical memory: 34.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 1.8 total cpu time spent up to now is 57.0 secs total energy = -409.68826932 Ry Harris-Foulkes estimate = -409.81018375 Ry estimated scf accuracy < 0.31877476 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.13E-04, avg # of iterations = 2.2 total cpu time spent up to now is 63.0 secs total energy = -409.71939499 Ry Harris-Foulkes estimate = -409.73064712 Ry estimated scf accuracy < 0.04592025 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.83E-05, avg # of iterations = 4.1 total cpu time spent up to now is 69.0 secs total energy = -409.72008031 Ry Harris-Foulkes estimate = -409.72219849 Ry estimated scf accuracy < 0.01193435 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 5.0 total cpu time spent up to now is 76.4 secs total energy = -409.72141322 Ry Harris-Foulkes estimate = -409.72188461 Ry estimated scf accuracy < 0.00208283 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.01E-06, avg # of iterations = 4.2 total cpu time spent up to now is 83.8 secs total energy = -409.72159507 Ry Harris-Foulkes estimate = -409.72222855 Ry estimated scf accuracy < 0.00136338 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-06, avg # of iterations = 2.0 total cpu time spent up to now is 89.4 secs total energy = -409.72177965 Ry Harris-Foulkes estimate = -409.72179197 Ry estimated scf accuracy < 0.00003257 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-08, avg # of iterations = 3.0 total cpu time spent up to now is 96.5 secs total energy = -409.72178986 Ry Harris-Foulkes estimate = -409.72178995 Ry estimated scf accuracy < 0.00000293 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.64E-09, avg # of iterations = 2.4 total cpu time spent up to now is 103.1 secs total energy = -409.72178848 Ry Harris-Foulkes estimate = -409.72179082 Ry estimated scf accuracy < 0.00000382 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.64E-09, avg # of iterations = 2.1 total cpu time spent up to now is 109.4 secs total energy = -409.72178944 Ry Harris-Foulkes estimate = -409.72178963 Ry estimated scf accuracy < 0.00000032 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.18E-10, avg # of iterations = 2.2 total cpu time spent up to now is 115.8 secs total energy = -409.72178955 Ry Harris-Foulkes estimate = -409.72178957 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 121.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5155 PWs) bands (ev): -14.9476 -14.9476 -14.9476 -14.9476 -14.9184 -14.9184 -14.9182 -14.9182 -13.9348 -13.9348 -13.9348 -13.9348 -13.8883 -13.8883 -13.8883 -13.8883 -13.8834 -13.8834 -13.8833 -13.8833 -7.2313 -7.2313 -7.0594 -7.0594 -5.5471 -5.5471 -5.1805 -5.1805 0.9322 0.9322 1.9848 1.9848 4.6563 4.6563 5.7897 5.7897 5.8885 5.8885 5.9273 5.9273 6.0468 6.0468 6.2042 6.2042 6.2502 6.2502 6.3403 6.3403 6.3861 6.3861 6.5696 6.5696 8.5157 8.5157 9.6967 9.6967 10.1982 10.1982 10.3227 10.3227 11.6450 11.6475 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 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 0.1029 ( 5173 PWs) bands (ev): -14.9476 -14.9476 -14.9476 -14.9476 -14.9184 -14.9184 -14.9183 -14.9183 -13.9348 -13.9348 -13.9348 -13.9348 -13.8883 -13.8883 -13.8883 -13.8883 -13.8834 -13.8834 -13.8833 -13.8833 -7.1933 -7.1933 -7.1081 -7.1081 -5.4522 -5.4522 -5.2698 -5.2698 1.1480 1.1480 1.6565 1.6565 5.1205 5.1205 5.8155 5.8155 5.8321 5.8321 5.9498 5.9498 6.0062 6.0062 6.0538 6.0538 6.2462 6.2462 6.2948 6.2948 6.3119 6.3119 6.3595 6.3595 8.9226 8.9226 9.4772 9.4772 10.2276 10.2276 10.2896 10.2896 11.6722 11.6731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 5175 PWs) bands (ev): -14.9457 -14.9457 -14.9457 -14.9457 -14.9197 -14.9197 -14.9196 -14.9196 -13.9324 -13.9324 -13.9324 -13.9324 -13.8943 -13.8943 -13.8943 -13.8943 -13.8794 -13.8794 -13.8793 -13.8793 -7.0035 -7.0035 -6.8337 -6.8337 -5.3727 -5.3726 -5.0241 -5.0241 0.9890 0.9892 1.7487 1.7488 4.3465 4.3534 4.6756 4.7009 4.8850 4.9037 5.2966 5.3009 5.4317 5.4331 5.5013 5.5100 5.6102 5.6210 6.2907 6.2912 6.4832 6.4839 6.5666 6.5688 9.3538 9.3550 9.5732 9.5758 10.9718 10.9777 11.1407 11.1445 11.9058 11.9228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1029 ( 5163 PWs) bands (ev): -14.9457 -14.9457 -14.9457 -14.9457 -14.9197 -14.9196 -14.9196 -14.9196 -13.9324 -13.9324 -13.9324 -13.9324 -13.8943 -13.8943 -13.8943 -13.8943 -13.8794 -13.8794 -13.8793 -13.8793 -6.9660 -6.9659 -6.8818 -6.8818 -5.2820 -5.2820 -5.1086 -5.1085 1.1598 1.1598 1.5352 1.5353 4.3927 4.3972 4.5287 4.5311 5.1559 5.1590 5.3230 5.3299 5.3869 5.4075 5.4432 5.4560 5.7938 5.7939 6.2795 6.2815 6.3474 6.3491 6.4486 6.4489 9.4371 9.4372 9.5421 9.5437 11.0288 11.0344 11.1148 11.1195 11.9722 11.9832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 5171 PWs) bands (ev): -14.9447 -14.9447 -14.9447 -14.9447 -14.9209 -14.9209 -14.9209 -14.9208 -13.9374 -13.9374 -13.9373 -13.9373 -13.8996 -13.8996 -13.8995 -13.8995 -13.8663 -13.8663 -13.8662 -13.8662 -6.3604 -6.3603 -6.2010 -6.2010 -4.9645 -4.9644 -4.6870 -4.6870 0.7141 0.7151 0.8443 0.8453 2.7331 2.7413 3.1048 3.1180 4.1446 4.1510 4.5471 4.5646 4.6913 4.7203 4.8722 4.8900 5.2795 5.2881 6.1282 6.1292 6.3890 6.3945 6.4347 6.4402 8.6147 8.6180 8.9998 9.0061 11.2241 11.2253 11.6895 11.7182 12.5899 12.6470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1029 ( 5153 PWs) bands (ev): -14.9447 -14.9447 -14.9447 -14.9447 -14.9209 -14.9209 -14.9209 -14.9209 -13.9374 -13.9374 -13.9373 -13.9373 -13.8996 -13.8996 -13.8995 -13.8995 -13.8663 -13.8663 -13.8662 -13.8662 -6.3252 -6.3252 -6.2463 -6.2462 -4.8906 -4.8905 -4.7526 -4.7526 0.7458 0.7463 0.8107 0.8113 2.8395 2.8451 3.0343 3.0392 4.2033 4.2043 4.4715 4.4729 4.6096 4.6202 4.6854 4.6923 5.7337 5.7341 6.1972 6.2062 6.2205 6.2308 6.3542 6.3551 8.7122 8.7144 8.9143 8.9169 11.3267 11.3269 11.5730 11.5852 12.7082 12.7283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5142 PWs) bands (ev): -14.9478 -14.9478 -14.9478 -14.9478 -14.9198 -14.9198 -14.9197 -14.9197 -13.9484 -13.9484 -13.9483 -13.9483 -13.8979 -13.8979 -13.8978 -13.8978 -13.8525 -13.8525 -13.8524 -13.8524 -5.5236 -5.5234 -5.4046 -5.4045 -4.7178 -4.7178 -4.5766 -4.5765 -0.2266 -0.2266 -0.1437 -0.1435 1.9975 2.0022 2.1984 2.2046 3.8853 3.8865 4.1012 4.1254 4.2502 4.2777 4.5165 4.5247 5.5997 5.6073 5.9670 5.9676 6.1993 6.2067 6.3096 6.3114 7.8961 7.9009 8.3029 8.3084 11.0555 11.0569 11.4073 11.4255 12.3757 12.3956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1029 ( 5134 PWs) bands (ev): -14.9478 -14.9478 -14.9478 -14.9478 -14.9198 -14.9198 -14.9198 -14.9198 -13.9484 -13.9484 -13.9483 -13.9483 -13.8979 -13.8979 -13.8978 -13.8978 -13.8525 -13.8525 -13.8525 -13.8525 -5.4974 -5.4972 -5.4384 -5.4384 -4.6784 -4.6783 -4.6084 -4.6083 -0.2052 -0.2052 -0.1634 -0.1633 2.0301 2.0326 2.1322 2.1345 4.0366 4.0456 4.1353 4.1721 4.2129 4.2461 4.4208 4.4260 5.6660 5.6690 5.9941 5.9958 6.0558 6.0571 6.2249 6.2251 8.0684 8.0705 8.2852 8.2878 11.1058 11.1102 11.2728 11.2790 12.4155 12.4165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5157 PWs) bands (ev): -14.9437 -14.9437 -14.9437 -14.9437 -14.9214 -14.9213 -14.9213 -14.9213 -13.9336 -13.9336 -13.9335 -13.9335 -13.8993 -13.8993 -13.8992 -13.8992 -13.8719 -13.8719 -13.8718 -13.8718 -6.5654 -6.5654 -6.4016 -6.4016 -5.0774 -5.0773 -4.7729 -4.7728 0.9150 0.9152 1.1664 1.1665 3.4832 3.5004 3.5946 3.5959 3.6971 3.7106 4.2200 4.2316 5.1075 5.1316 5.3131 5.3224 5.7017 5.7159 5.7375 5.7421 5.9053 5.9053 6.5485 6.5486 9.2885 9.2900 9.5536 9.5552 11.7618 11.8035 11.8801 11.8815 12.1185 12.1589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1029 ( 5165 PWs) bands (ev): -14.9437 -14.9437 -14.9437 -14.9437 -14.9213 -14.9213 -14.9213 -14.9213 -13.9336 -13.9336 -13.9335 -13.9335 -13.8993 -13.8993 -13.8992 -13.8992 -13.8718 -13.8718 -13.8718 -13.8718 -6.5293 -6.5292 -6.4481 -6.4481 -4.9970 -4.9970 -4.8455 -4.8455 0.9813 0.9813 1.1070 1.1071 3.4959 3.5005 3.5765 3.5788 3.7984 3.7990 4.0591 4.0622 5.2118 5.2142 5.3418 5.3437 5.6109 5.6134 5.6383 5.6455 6.1588 6.1588 6.4585 6.4594 9.3548 9.3548 9.4858 9.4875 11.6979 11.7036 11.8713 11.8806 12.2344 12.2380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 5138 PWs) bands (ev): -14.9436 -14.9436 -14.9435 -14.9435 -14.9223 -14.9223 -14.9223 -14.9222 -13.9403 -13.9402 -13.9402 -13.9401 -13.9014 -13.9014 -13.9013 -13.9013 -13.8601 -13.8601 -13.8601 -13.8601 -5.7936 -5.7935 -5.6540 -5.6540 -4.7230 -4.7229 -4.5299 -4.5299 0.1302 0.1304 0.2134 0.2136 2.3881 2.3971 2.6134 2.6261 3.3648 3.3693 3.6594 3.6758 4.3432 4.3636 4.4815 4.4995 5.3355 5.3461 5.8068 5.8246 5.9044 5.9253 6.2650 6.2710 8.7797 8.7816 9.1367 9.1386 11.7651 11.7909 12.1817 12.2737 12.4823 12.5344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1029 ( 5136 PWs) bands (ev): -14.9436 -14.9436 -14.9435 -14.9435 -14.9223 -14.9223 -14.9223 -14.9223 -13.9402 -13.9402 -13.9402 -13.9402 -13.9014 -13.9014 -13.9013 -13.9013 -13.8601 -13.8601 -13.8601 -13.8601 -5.7628 -5.7627 -5.6937 -5.6936 -4.6701 -4.6700 -4.5742 -4.5741 0.1493 0.1494 0.1908 0.1910 2.4302 2.4376 2.5377 2.5481 3.4943 3.5032 3.6299 3.6515 4.3473 4.3557 4.4496 4.4667 5.3180 5.3285 5.5155 5.5230 6.1617 6.1669 6.2993 6.3031 8.8871 8.8878 9.0627 9.0646 11.8007 11.8273 12.0419 12.0712 12.5069 12.6084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 5134 PWs) bands (ev): -14.9445 -14.9445 -14.9445 -14.9445 -14.9221 -14.9221 -14.9221 -14.9221 -13.9440 -13.9440 -13.9439 -13.9439 -13.9017 -13.9017 -13.9016 -13.9016 -13.8543 -13.8543 -13.8543 -13.8543 -5.1797 -5.1796 -5.0987 -5.0986 -4.6950 -4.6946 -4.6018 -4.6014 -0.4035 -0.4030 -0.3768 -0.3764 2.0446 2.0561 2.2313 2.2467 3.4108 3.4268 3.4736 3.4918 4.0123 4.0284 4.0440 4.0446 5.4924 5.5177 5.5573 5.5737 6.0472 6.0646 6.1252 6.1435 8.5222 8.5229 8.7848 8.7857 11.7832 11.8116 12.0639 12.0872 12.2990 12.5203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1029 ( 5136 PWs) bands (ev): -14.9445 -14.9445 -14.9445 -14.9445 -14.9221 -14.9221 -14.9221 -14.9221 -13.9440 -13.9440 -13.9439 -13.9439 -13.9017 -13.9017 -13.9016 -13.9016 -13.8543 -13.8543 -13.8543 -13.8543 -5.1619 -5.1618 -5.1218 -5.1218 -4.6688 -4.6687 -4.6227 -4.6225 -0.3947 -0.3945 -0.3813 -0.3811 2.0820 2.0870 2.1728 2.1811 3.3938 3.4070 3.4290 3.4321 4.0970 4.0995 4.1428 4.1494 5.5129 5.5216 5.5491 5.5656 5.9620 5.9748 6.0661 6.0746 8.6348 8.6365 8.7542 8.7550 11.8324 11.8556 11.9590 11.9733 12.3354 12.5342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5108 PWs) bands (ev): -14.9383 -14.9383 -14.9383 -14.9382 -14.9268 -14.9267 -14.9267 -14.9267 -13.9330 -13.9330 -13.9329 -13.9329 -13.9108 -13.9108 -13.9108 -13.9107 -13.8586 -13.8586 -13.8586 -13.8586 -5.0775 -5.0772 -4.9989 -4.9986 -4.6206 -4.6206 -4.5564 -4.5562 -0.4480 -0.4478 -0.3931 -0.3928 2.3149 2.3149 2.7006 2.7204 2.7959 2.8100 2.8962 2.9385 3.5199 3.5762 3.7236 3.7630 4.9999 5.0045 5.7209 5.7291 5.7769 5.7842 6.1631 6.1734 9.0816 9.0881 9.2574 9.2640 11.7881 11.7910 12.2845 12.4022 12.6453 12.6969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1029 ( 5124 PWs) bands (ev): -14.9383 -14.9383 -14.9383 -14.9383 -14.9267 -14.9267 -14.9267 -14.9267 -13.9330 -13.9330 -13.9329 -13.9329 -13.9108 -13.9108 -13.9108 -13.9107 -13.8586 -13.8586 -13.8586 -13.8586 -5.0599 -5.0597 -5.0209 -5.0208 -4.6021 -4.6021 -4.5703 -4.5701 -0.4347 -0.4346 -0.4073 -0.4071 2.3836 2.3840 2.5743 2.5770 2.8550 2.8772 2.9531 2.9707 3.5161 3.5443 3.6249 3.6490 5.2052 5.2081 5.5953 5.5983 5.9036 5.9079 6.0682 6.0718 9.0686 9.0720 9.1542 9.1566 11.9964 12.0174 12.4938 12.5089 12.6508 12.6642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5560 ev ! total energy = -409.72178956 Ry Harris-Foulkes estimate = -409.72178956 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -177.82092203 Ry hartree contribution = 118.96493216 Ry xc contribution = -116.75014538 Ry ewald contribution = -234.11565431 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file SnS2.save init_run : 5.67s CPU 17.07s WALL ( 1 calls) electrons : 76.24s CPU 78.91s WALL ( 1 calls) Called by init_run: wfcinit : 1.75s CPU 3.02s WALL ( 1 calls) potinit : 0.32s CPU 1.85s WALL ( 1 calls) Called by electrons: c_bands : 62.15s CPU 62.66s WALL ( 12 calls) sum_band : 9.41s CPU 9.64s WALL ( 12 calls) v_of_rho : 0.16s CPU 1.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.14s CPU 0.73s WALL ( 12 calls) newd : 4.41s CPU 4.54s WALL ( 12 calls) mix_rho : 0.46s CPU 1.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.19s WALL ( 400 calls) cegterg : 58.89s CPU 59.20s WALL ( 192 calls) Called by sum_band: sum_band:bec : 1.36s CPU 1.39s WALL ( 192 calls) addusdens : 1.18s CPU 1.18s WALL ( 12 calls) Called by *egterg: h_psi : 30.61s CPU 31.69s WALL ( 759 calls) s_psi : 5.20s CPU 5.25s WALL ( 759 calls) g_psi : 0.07s CPU 0.06s WALL ( 551 calls) cdiaghg : 13.60s CPU 13.49s WALL ( 727 calls) cegterg:over : 4.83s CPU 4.68s WALL ( 551 calls) cegterg:upda : 0.83s CPU 1.02s WALL ( 551 calls) cegterg:last : 0.47s CPU 0.53s WALL ( 192 calls) Called by h_psi: h_psi:vloc : 20.84s CPU 21.21s WALL ( 759 calls) h_psi:vnl : 9.72s CPU 10.39s WALL ( 759 calls) add_vuspsi : 3.81s CPU 4.04s WALL ( 759 calls) General routines calbec : 7.95s CPU 8.36s WALL ( 951 calls) fft : 0.67s CPU 1.71s WALL ( 366 calls) ffts : 0.04s CPU 0.31s WALL ( 96 calls) fftw : 23.68s CPU 24.00s WALL ( 150768 calls) interpolate : 0.14s CPU 0.44s WALL ( 96 calls) Parallel routines fft_scatter : 17.72s CPU 17.99s WALL ( 151230 calls) PWSCF : 1m29.81s CPU 2m22.38s WALL This run was terminated on: 6:28:49 29Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=