Program PWSCF v.5.1.1 starts on 23Jul2015 at 15:23:42 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 76 58 17 2838 1910 293 Max 77 59 18 2843 1923 296 Sum 2441 1885 545 90879 61349 9435 bravais-lattice index = 14 lattice parameter (alat) = 11.0795 a.u. unit-cell volume = 1360.0773 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 62.00 number of Kohn-Sham states= 74 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)= 11.079526 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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 As 5.00 74.92160 As( 1.00) Sn 14.00 118.71000 Sn( 1.00) 24 Sym. Ops. (no 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 [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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 10 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 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 90879 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 61349 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 482, 74) NL pseudopotentials 0.58 Mb ( 241, 158) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2840) G-vector shells 0.00 Mb ( 515) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.18 Mb ( 482, 296) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 0.36 Mb ( 158, 2, 74) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 61.99581, renormalised to 62.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 48.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.79E-04, avg # of iterations = 2.8 total cpu time spent up to now is 9.9 secs total energy = -570.58706218 Ry Harris-Foulkes estimate = -570.63908567 Ry estimated scf accuracy < 0.16900662 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-04, avg # of iterations = 2.0 total cpu time spent up to now is 13.0 secs total energy = -570.60323151 Ry Harris-Foulkes estimate = -570.60679668 Ry estimated scf accuracy < 0.03155437 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.09E-05, avg # of iterations = 2.7 total cpu time spent up to now is 15.9 secs total energy = -570.60311027 Ry Harris-Foulkes estimate = -570.60421441 Ry estimated scf accuracy < 0.01119944 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18.9 secs total energy = -570.60364721 Ry Harris-Foulkes estimate = -570.60385139 Ry estimated scf accuracy < 0.00088809 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 6.1 total cpu time spent up to now is 23.0 secs total energy = -570.60377248 Ry Harris-Foulkes estimate = -570.60377040 Ry estimated scf accuracy < 0.00002905 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.69E-08, avg # of iterations = 2.3 total cpu time spent up to now is 26.1 secs total energy = -570.60377524 Ry Harris-Foulkes estimate = -570.60377611 Ry estimated scf accuracy < 0.00000602 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.71E-09, avg # of iterations = 2.4 total cpu time spent up to now is 29.7 secs total energy = -570.60377679 Ry Harris-Foulkes estimate = -570.60377713 Ry estimated scf accuracy < 0.00000134 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 2.0 total cpu time spent up to now is 32.7 secs total energy = -570.60377689 Ry Harris-Foulkes estimate = -570.60377692 Ry estimated scf accuracy < 0.00000023 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.72E-10, avg # of iterations = 2.6 total cpu time spent up to now is 36.3 secs total energy = -570.60377694 Ry Harris-Foulkes estimate = -570.60377694 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-11, avg # of iterations = 2.0 total cpu time spent up to now is 39.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7689 PWs) bands (ev): -15.4742 -15.4742 -15.4683 -15.4683 -15.4683 -15.4683 -15.4658 -15.4658 -15.4658 -15.4658 -15.4557 -15.4557 -14.4537 -14.4537 -14.4537 -14.4537 -14.4508 -14.4508 -14.4279 -14.4279 -14.4279 -14.4279 -14.4270 -14.4270 -14.4221 -14.4221 -14.4154 -14.4154 -14.4154 -14.4154 -5.7424 -5.7424 -3.5996 -3.5996 -3.5996 -3.5996 -3.5938 -3.5938 -0.8526 -0.8526 -0.8526 -0.8526 1.1607 1.1607 3.6007 3.6007 3.6007 3.6007 3.6534 3.6534 4.5657 4.5657 4.5657 4.5657 4.6494 4.6494 5.9759 5.9759 6.2034 6.2034 6.2034 6.2034 6.6659 6.6659 6.9197 6.9197 6.9197 6.9197 8.1257 8.1257 8.1506 8.1506 8.1506 8.1506 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 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 0.2500 ( 7628 PWs) bands (ev): -15.4742 -15.4742 -15.4692 -15.4692 -15.4680 -15.4680 -15.4666 -15.4666 -15.4631 -15.4631 -15.4568 -15.4568 -14.4562 -14.4562 -14.4517 -14.4517 -14.4468 -14.4468 -14.4285 -14.4285 -14.4282 -14.4282 -14.4265 -14.4265 -14.4221 -14.4221 -14.4180 -14.4180 -14.4167 -14.4167 -5.5363 -5.5363 -4.1194 -4.1194 -3.5858 -3.5858 -3.5705 -3.5705 -0.7763 -0.7763 -0.3356 -0.3356 1.3045 1.3045 3.0859 3.0859 3.3974 3.3974 3.5141 3.5141 4.1605 4.1605 4.5008 4.5008 4.5625 4.5625 5.0068 5.0068 5.9012 5.9012 6.0201 6.0201 7.2196 7.2196 7.5874 7.5874 8.0217 8.0217 8.6430 8.6430 8.6907 8.6907 8.8073 8.8073 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 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 0.0000-0.5000 ( 7672 PWs) bands (ev): -15.4737 -15.4737 -15.4707 -15.4707 -15.4681 -15.4681 -15.4656 -15.4656 -15.4604 -15.4604 -15.4591 -15.4591 -14.4568 -14.4568 -14.4506 -14.4506 -14.4430 -14.4430 -14.4300 -14.4300 -14.4276 -14.4276 -14.4243 -14.4243 -14.4241 -14.4241 -14.4204 -14.4204 -14.4183 -14.4183 -4.9690 -4.9690 -4.9271 -4.9271 -3.5692 -3.5692 -3.5476 -3.5476 -0.6914 -0.6914 0.1269 0.1269 1.5109 1.5109 2.6741 2.6741 3.1678 3.1678 3.3216 3.3216 3.8353 3.8353 4.2111 4.2111 4.8074 4.8074 4.8815 4.8815 5.3927 5.3927 5.4056 5.4056 7.9408 7.9408 7.9721 7.9721 8.2705 8.2705 9.5362 9.5363 9.7585 9.7585 10.1698 10.1699 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 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 0.2500 0.2500 ( 7641 PWs) bands (ev): -15.4740 -15.4735 -15.4703 -15.4690 -15.4684 -15.4672 -15.4671 -15.4650 -15.4640 -15.4614 -15.4581 -15.4574 -14.4564 -14.4545 -14.4541 -14.4470 -14.4459 -14.4451 -14.4309 -14.4303 -14.4293 -14.4270 -14.4264 -14.4243 -14.4235 -14.4217 -14.4193 -14.4182 -14.4180 -14.4177 -5.3405 -5.3397 -4.1036 -4.0968 -3.9494 -3.9462 -3.6431 -3.6252 -0.5321 -0.5126 -0.1663 -0.1636 1.2000 1.2011 2.6847 2.7326 3.3339 3.3368 3.7782 3.8488 3.9626 3.9803 4.2722 4.3014 4.5325 4.5794 4.7959 4.8183 5.3270 5.3473 6.2355 6.2478 7.7017 7.7471 8.1101 8.1184 8.1473 8.1889 8.9019 8.9706 9.0577 9.1300 9.4321 9.4975 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 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 0.2500-0.5000 ( 7618 PWs) bands (ev): -15.4736 -15.4724 -15.4711 -15.4702 -15.4683 -15.4678 -15.4658 -15.4644 -15.4619 -15.4609 -15.4599 -15.4585 -14.4563 -14.4546 -14.4525 -14.4466 -14.4440 -14.4419 -14.4320 -14.4319 -14.4287 -14.4284 -14.4257 -14.4254 -14.4240 -14.4224 -14.4194 -14.4190 -14.4190 -14.4186 -4.8086 -4.8072 -4.7717 -4.7672 -3.8214 -3.8191 -3.7920 -3.7842 -0.4333 -0.4204 0.1608 0.1752 1.0517 1.0599 2.5919 2.6450 3.0122 3.0133 3.7384 3.7789 3.9498 4.0293 4.1347 4.1845 4.4257 4.4501 4.9148 4.9845 5.2961 5.3295 5.6336 5.6621 8.5098 8.5216 8.6052 8.6240 9.0256 9.0800 9.1110 9.2449 9.5289 9.6261 9.6545 9.7828 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 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 = 0.0000-0.5000-0.5000 ( 7660 PWs) bands (ev): -15.4726 -15.4726 -15.4694 -15.4694 -15.4690 -15.4690 -15.4655 -15.4655 -15.4606 -15.4606 -15.4604 -15.4604 -14.4547 -14.4547 -14.4490 -14.4490 -14.4415 -14.4415 -14.4333 -14.4333 -14.4306 -14.4306 -14.4253 -14.4253 -14.4241 -14.4241 -14.4188 -14.4188 -14.4181 -14.4181 -4.4572 -4.4572 -4.4511 -4.4511 -4.2626 -4.2626 -4.1779 -4.1779 0.2144 0.2144 0.2202 0.2202 0.2576 0.2576 3.0196 3.0196 3.0669 3.0669 3.1361 3.1361 3.5389 3.5389 4.0379 4.0379 4.7397 4.7397 5.6262 5.6262 5.7135 5.7135 5.8597 5.8597 8.1288 8.1288 8.6135 8.6135 8.6213 8.6213 9.0564 9.0564 10.4366 10.4366 10.4911 10.4911 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 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 0.2500 0.2500 ( 7655 PWs) bands (ev): -15.4732 -15.4732 -15.4707 -15.4682 -15.4682 -15.4680 -15.4672 -15.4643 -15.4643 -15.4607 -15.4588 -15.4588 -14.4552 -14.4538 -14.4538 -14.4455 -14.4455 -14.4444 -14.4329 -14.4329 -14.4281 -14.4281 -14.4259 -14.4242 -14.4241 -14.4241 -14.4183 -14.4178 -14.4178 -14.4176 -5.1578 -5.1578 -4.0677 -4.0558 -4.0558 -4.0532 -3.8286 -3.8286 -0.3273 -0.3181 -0.3181 -0.3153 0.8991 0.8991 3.0599 3.1093 3.1093 3.1514 3.4079 3.4079 4.0602 4.0602 4.2270 4.2270 4.9220 4.9853 4.9903 4.9903 5.8720 5.8720 6.0321 6.0626 7.5139 7.5139 7.8414 7.9220 7.9220 7.9278 9.0085 9.0085 9.9475 9.9564 9.9565 9.9651 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 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 0.2500-0.5000 ( 7612 PWs) bands (ev): -15.4728 -15.4715 -15.4711 -15.4701 -15.4682 -15.4677 -15.4663 -15.4636 -15.4624 -15.4614 -15.4609 -15.4592 -14.4548 -14.4531 -14.4523 -14.4456 -14.4452 -14.4419 -14.4348 -14.4334 -14.4292 -14.4286 -14.4267 -14.4263 -14.4250 -14.4241 -14.4178 -14.4174 -14.4173 -14.4171 -4.6873 -4.6871 -4.6306 -4.6236 -4.0180 -4.0099 -3.8373 -3.8320 -0.4779 -0.4687 -0.0455 -0.0304 0.5355 0.5475 2.9291 2.9387 3.0547 3.1203 3.4825 3.5159 4.3094 4.3472 4.5958 4.6560 4.9422 4.9617 5.0602 5.0953 5.4699 5.4960 5.7537 5.7827 7.7254 7.7425 8.3969 8.4695 8.4942 8.5185 9.5463 9.6494 9.6902 9.7232 9.9254 9.9309 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 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 = 0.2500-0.5000-0.5000 ( 7652 PWs) bands (ev): -15.4716 -15.4716 -15.4695 -15.4695 -15.4690 -15.4690 -15.4647 -15.4647 -15.4619 -15.4619 -15.4610 -15.4610 -14.4528 -14.4528 -14.4490 -14.4490 -14.4430 -14.4430 -14.4355 -14.4355 -14.4302 -14.4302 -14.4272 -14.4272 -14.4253 -14.4253 -14.4166 -14.4166 -14.4157 -14.4157 -4.4062 -4.4062 -4.4005 -4.4005 -4.3291 -4.3291 -4.0165 -4.0165 -0.2015 -0.2015 -0.1961 -0.1961 -0.1704 -0.1704 2.5382 2.5382 3.8334 3.8334 3.8869 3.8869 4.0535 4.0535 4.8538 4.8538 5.2823 5.2823 5.5986 5.5986 5.6999 5.6999 5.8466 5.8466 7.5776 7.5776 7.9510 7.9510 7.9827 7.9827 9.2089 9.2090 9.9221 9.9221 10.0677 10.0677 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 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 =-0.5000-0.5000-0.5000 ( 7664 PWs) bands (ev): -15.4699 -15.4699 -15.4699 -15.4699 -15.4689 -15.4689 -15.4635 -15.4635 -15.4629 -15.4629 -15.4629 -15.4629 -14.4504 -14.4504 -14.4469 -14.4469 -14.4469 -14.4469 -14.4368 -14.4368 -14.4315 -14.4315 -14.4268 -14.4268 -14.4268 -14.4268 -14.4144 -14.4144 -14.4144 -14.4144 -4.3515 -4.3515 -4.3515 -4.3515 -4.3437 -4.3437 -3.8938 -3.8938 -0.5266 -0.5266 -0.5266 -0.5266 -0.5137 -0.5137 2.1310 2.1310 4.8549 4.8549 5.0465 5.0465 5.0465 5.0465 5.4607 5.4607 5.4607 5.4607 5.4748 5.4748 5.5861 5.5861 5.5861 5.5861 7.1110 7.1110 7.1110 7.1110 7.1795 7.1795 8.9728 8.9728 9.6259 9.6259 9.6260 9.6260 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 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 6.4714 ev ! total energy = -570.60377695 Ry Harris-Foulkes estimate = -570.60377695 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -236.55631547 Ry hartree contribution = 152.59580890 Ry xc contribution = -190.01501149 Ry ewald contribution = -296.62825891 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Sn3As4.save init_run : 1.79s CPU 2.23s WALL ( 1 calls) electrons : 33.61s CPU 35.86s WALL ( 1 calls) Called by init_run: wfcinit : 1.38s CPU 1.48s WALL ( 1 calls) potinit : 0.05s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 27.15s CPU 28.84s WALL ( 11 calls) sum_band : 4.81s CPU 5.09s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.11s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.09s WALL ( 11 calls) newd : 1.53s CPU 1.54s WALL ( 11 calls) mix_rho : 0.07s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 230 calls) cegterg : 26.03s CPU 27.71s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.28s WALL ( 110 calls) addusdens : 0.60s CPU 0.61s WALL ( 11 calls) Called by *egterg: h_psi : 18.38s CPU 19.79s WALL ( 425 calls) s_psi : 1.44s CPU 1.45s WALL ( 425 calls) g_psi : 0.04s CPU 0.04s WALL ( 305 calls) cdiaghg : 4.37s CPU 4.29s WALL ( 405 calls) cegterg:over : 1.17s CPU 1.11s WALL ( 305 calls) cegterg:upda : 0.49s CPU 0.60s WALL ( 305 calls) cegterg:last : 0.30s CPU 0.34s WALL ( 110 calls) Called by h_psi: h_psi:vloc : 16.29s CPU 17.63s WALL ( 425 calls) h_psi:vnl : 2.07s CPU 2.13s WALL ( 425 calls) add_vuspsi : 0.96s CPU 1.09s WALL ( 425 calls) General routines calbec : 1.53s CPU 1.42s WALL ( 535 calls) fft : 0.23s CPU 0.25s WALL ( 335 calls) ffts : 0.03s CPU 0.04s WALL ( 88 calls) fftw : 18.73s CPU 20.30s WALL ( 97032 calls) interpolate : 0.09s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 11.65s CPU 12.83s WALL ( 97455 calls) PWSCF : 37.76s CPU 43.06s WALL This run was terminated on: 15:24:25 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=