Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:13:40 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 20 6 978 978 154 Max 21 21 7 989 989 159 Sum 749 749 221 35467 35467 5611 bravais-lattice index = 14 lattice parameter (alat) = 6.8484 a.u. unit-cell volume = 740.9334 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 6.848367 celldm(2)= 1.000000 celldm(3)= 2.306843 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 2.306843 ) 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 0.433493 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Zr 4.00 91.22400 Zr( 1.00) Se 6.00 78.96000 Se( 1.00) Si 4.00 28.08550 Si( 1.00) 16 Sym. Ops., with inversion, found (12 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 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 = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 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 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 20 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 0.1444976), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1444976), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1444976), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1444976), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1444976), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1444976), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1444976), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1444976), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1444976), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1444976), wk = 0.0544218 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 = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 35467 G-vectors FFT dimensions: ( 32, 32, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 254, 36) NL pseudopotentials 0.25 Mb ( 127, 128) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.01 Mb ( 987) G-vector shells 0.00 Mb ( 504) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 254, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.14 Mb ( 128, 2, 36) Arrays for rho mixing 0.25 Mb ( 2048, 8) Initial potential from superposition of free atoms starting charge 27.99442, renormalised to 28.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 23.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.35E-04, avg # of iterations = 1.9 total cpu time spent up to now is 4.4 secs total energy = -84.39699777 Ry Harris-Foulkes estimate = -84.57584290 Ry estimated scf accuracy < 0.24358381 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-04, avg # of iterations = 5.0 total cpu time spent up to now is 6.3 secs total energy = -84.19799771 Ry Harris-Foulkes estimate = -84.86132626 Ry estimated scf accuracy < 2.31488526 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-04, avg # of iterations = 4.2 total cpu time spent up to now is 8.0 secs total energy = -84.52951860 Ry Harris-Foulkes estimate = -84.53436284 Ry estimated scf accuracy < 0.01817912 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-05, avg # of iterations = 3.4 total cpu time spent up to now is 9.3 secs total energy = -84.53290606 Ry Harris-Foulkes estimate = -84.53322556 Ry estimated scf accuracy < 0.00082925 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-06, avg # of iterations = 7.2 total cpu time spent up to now is 11.5 secs total energy = -84.53336585 Ry Harris-Foulkes estimate = -84.53346266 Ry estimated scf accuracy < 0.00028546 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 2.1 total cpu time spent up to now is 12.6 secs total energy = -84.53338709 Ry Harris-Foulkes estimate = -84.53340453 Ry estimated scf accuracy < 0.00006457 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 3.8 total cpu time spent up to now is 13.9 secs total energy = -84.53340325 Ry Harris-Foulkes estimate = -84.53340431 Ry estimated scf accuracy < 0.00000393 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 3.4 total cpu time spent up to now is 15.2 secs total energy = -84.53340393 Ry Harris-Foulkes estimate = -84.53340423 Ry estimated scf accuracy < 0.00000105 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-09, avg # of iterations = 3.2 total cpu time spent up to now is 16.3 secs total energy = -84.53340410 Ry Harris-Foulkes estimate = -84.53340411 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-11, avg # of iterations = 5.2 total cpu time spent up to now is 18.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4443 PWs) bands (ev): -5.2333 -5.2333 -3.6966 -3.6966 -1.5533 -1.5533 4.3179 4.3179 4.9610 4.9610 6.2595 6.2595 6.4662 6.4662 6.6956 6.6956 7.4672 7.4672 7.5146 7.5146 7.7561 7.7561 8.0647 8.0647 8.3765 8.3765 8.9709 8.9709 9.9739 9.9739 10.7446 10.7446 11.2929 11.2929 11.2972 11.2972 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 0.1487 0.1487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1445 ( 4428 PWs) bands (ev): -5.2057 -5.2057 -3.7691 -3.7691 -1.4832 -1.4832 3.7302 3.7302 6.1333 6.1333 6.3197 6.3197 6.5318 6.5318 6.7553 6.7553 7.3155 7.3155 7.3335 7.3335 7.6231 7.6231 7.8802 7.8802 8.2512 8.2512 8.4951 8.4951 10.3720 10.3720 10.9915 10.9915 11.3355 11.3356 11.4197 11.4198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 4423 PWs) bands (ev): -5.0760 -5.0760 -3.6309 -3.6309 -1.3544 -1.3544 4.4340 4.4340 4.5296 4.5296 5.3139 5.3139 6.3248 6.3248 6.4914 6.4914 6.9220 6.9220 7.5498 7.5498 7.8679 7.8679 8.1116 8.1116 8.4846 8.4846 9.0721 9.0721 10.3614 10.3614 10.6904 10.6904 10.9075 10.9075 11.5626 11.5626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1445 ( 4420 PWs) bands (ev): -5.0517 -5.0517 -3.6871 -3.6871 -1.3112 -1.3112 3.8876 3.8876 5.1464 5.1464 5.4294 5.4294 6.3578 6.3578 6.4821 6.4821 7.1919 7.1919 7.4847 7.4847 7.8258 7.8258 7.9518 7.9518 8.3383 8.3383 8.8322 8.8322 10.2329 10.2329 10.7161 10.7161 11.2187 11.2187 11.6580 11.6580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 4443 PWs) bands (ev): -4.6482 -4.6482 -3.5363 -3.5363 -0.7578 -0.7578 3.3389 3.3389 3.6512 3.6512 4.7510 4.7510 5.8137 5.8137 6.3783 6.3783 6.7729 6.7729 7.1783 7.1783 7.9267 7.9267 8.5100 8.5100 8.5412 8.5412 9.2616 9.2616 10.4716 10.4716 10.7675 10.7675 11.0966 11.0966 11.9590 11.9590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1445 ( 4420 PWs) bands (ev): -4.6323 -4.6323 -3.5587 -3.5587 -0.7770 -0.7770 3.2625 3.2625 3.9529 3.9529 4.8521 4.8521 5.3209 5.3209 6.3665 6.3665 7.1326 7.1326 7.3031 7.3031 7.8449 7.8449 8.0146 8.0146 8.9413 8.9413 9.3374 9.3374 10.2488 10.2488 10.4321 10.4321 11.3266 11.3266 11.8905 11.8906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 4448 PWs) bands (ev): -4.0929 -4.0929 -3.6562 -3.6562 0.2352 0.2352 1.6165 1.6165 3.3612 3.3612 3.9107 3.9107 6.2638 6.2638 6.4290 6.4290 6.6214 6.6214 7.0060 7.0060 7.9964 7.9964 8.1279 8.1279 8.7418 8.7418 9.7815 9.7815 10.0883 10.0883 10.9003 10.9003 12.0676 12.0676 12.2690 12.2694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1445 ( 4426 PWs) bands (ev): -4.0860 -4.0860 -3.6577 -3.6577 0.1693 0.1693 1.5465 1.5465 3.6759 3.6759 4.1840 4.1840 5.6855 5.6855 6.3765 6.3765 6.5769 6.5769 6.7592 6.7592 7.9625 7.9625 8.4459 8.4459 8.8935 8.8935 9.9258 9.9258 10.2391 10.2391 10.7318 10.7318 11.7001 11.7001 12.1921 12.1922 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 0.8574 0.8574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 4425 PWs) bands (ev): -4.9294 -4.9294 -3.5779 -3.5779 -1.1539 -1.1539 4.4489 4.4489 4.6398 4.6398 5.1060 5.1060 5.4880 5.4880 6.2203 6.2203 6.8110 6.8110 6.9908 6.9908 7.0278 7.0278 8.6481 8.6481 9.0446 9.0446 9.2364 9.2364 10.3600 10.3600 10.4315 10.4315 11.5261 11.5261 11.8468 11.8469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1445 ( 4428 PWs) bands (ev): -4.9080 -4.9080 -3.6213 -3.6213 -1.1307 -1.1307 4.0422 4.0422 5.1141 5.1141 5.2368 5.2368 5.4837 5.4837 6.2511 6.2511 6.5812 6.5812 7.0782 7.0782 7.5036 7.5036 8.2667 8.2667 8.3941 8.3941 9.6060 9.6060 9.9768 9.9768 10.7594 10.7594 11.4869 11.4869 12.0066 12.0067 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 0.1240 0.1240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 4413 PWs) bands (ev): -4.5328 -4.5328 -3.5079 -3.5079 -0.5537 -0.5537 3.5118 3.5118 3.8867 3.8867 4.6365 4.6365 5.5307 5.5307 5.9859 5.9859 6.3167 6.3167 6.8017 6.8017 7.0617 7.0617 8.4460 8.4460 8.5234 8.5234 9.7533 9.7533 10.2429 10.2429 11.1493 11.1493 11.3430 11.3430 11.9676 11.9677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1445 ( 4423 PWs) bands (ev): -4.5187 -4.5187 -3.5255 -3.5255 -0.5764 -0.5764 3.4111 3.4111 4.1590 4.1590 4.7369 4.7369 5.3223 5.3223 5.7878 5.7878 6.5682 6.5682 6.9357 6.9357 7.2588 7.2588 7.9151 7.9151 8.5250 8.5250 9.4049 9.4049 10.4482 10.4482 11.2237 11.2237 11.6687 11.6687 11.6950 11.6950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 4435 PWs) bands (ev): -4.0240 -4.0240 -3.6268 -3.6268 0.4417 0.4417 1.8170 1.8170 3.5291 3.5291 3.9108 3.9108 6.0064 6.0064 6.2283 6.2283 6.5683 6.5683 6.7757 6.7757 7.3380 7.3380 8.0117 8.0117 8.0281 8.0281 8.5334 8.5334 11.1038 11.1038 11.5711 11.5711 12.1182 12.1182 12.1621 12.1622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1445 ( 4427 PWs) bands (ev): -4.0177 -4.0177 -3.6280 -3.6280 0.3812 0.3812 1.7423 1.7423 3.8020 3.8020 4.1637 4.1637 5.6320 5.6320 5.9983 5.9983 6.5203 6.5203 6.7717 6.7717 7.4488 7.4488 8.0045 8.0045 8.1111 8.1111 8.7350 8.7350 10.7609 10.7609 11.2188 11.2188 11.9470 11.9470 12.1648 12.1650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 4407 PWs) bands (ev): -4.2274 -4.2274 -3.4776 -3.4776 0.0536 0.0536 3.6220 3.6220 4.2334 4.2334 4.3980 4.3980 4.6473 4.6473 4.9129 4.9129 6.2697 6.2697 6.3895 6.3895 6.8284 6.8284 8.1336 8.1336 8.2141 8.2141 8.2646 8.2646 11.0656 11.0656 11.5647 11.5647 11.7744 11.7744 12.5119 12.5120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1445 ( 4418 PWs) bands (ev): -4.2177 -4.2177 -3.4854 -3.4854 0.0218 0.0218 3.6218 3.6218 3.9156 3.9156 4.3955 4.3955 5.0254 5.0254 5.3544 5.3544 6.0542 6.0542 6.4030 6.4030 6.8701 6.8701 7.6909 7.6909 8.1273 8.1273 8.3195 8.3195 11.0601 11.0601 11.3525 11.3525 11.8100 11.8100 12.3047 12.3048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 4409 PWs) bands (ev): -3.8518 -3.8518 -3.5705 -3.5705 1.0455 1.0455 2.3688 2.3688 3.8127 3.8127 3.8562 3.8562 5.3662 5.3662 5.5371 5.5371 6.1139 6.1139 6.3504 6.3504 6.5462 6.5462 6.7731 6.7731 7.8450 7.8450 7.9293 7.9293 11.7304 11.7304 12.0224 12.0224 12.1426 12.1426 12.4998 12.4999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1445 ( 4420 PWs) bands (ev): -3.8469 -3.8469 -3.5707 -3.5707 0.9990 0.9990 2.2982 2.2982 3.8864 3.8864 3.9485 3.9485 5.3942 5.3942 5.6209 5.6209 6.0828 6.0828 6.2187 6.2187 6.5353 6.5353 7.0685 7.0685 7.7228 7.7228 7.9331 7.9331 11.0395 11.0395 11.3439 11.3439 12.1606 12.1606 12.5603 12.5603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 4415 PWs) bands (ev): -3.6664 -3.6664 -3.5640 -3.5640 1.9815 1.9815 2.8169 2.8169 3.7422 3.7422 3.8357 3.8357 4.3161 4.3161 5.1319 5.1319 5.5873 5.5873 6.0282 6.0282 6.0922 6.0922 6.2229 6.2229 7.7883 7.7883 7.8720 7.8720 12.4803 12.4803 12.5277 12.5277 12.6810 12.6812 12.7067 12.7069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1445 ( 4421 PWs) bands (ev): -3.6634 -3.6634 -3.5626 -3.5626 1.9524 1.9524 2.8233 2.8233 3.5695 3.5695 3.8247 3.8247 4.3707 4.3707 4.8805 4.8805 5.8509 5.8509 6.0768 6.0768 6.4195 6.4195 6.4837 6.4837 7.6927 7.6927 7.8741 7.8741 11.2864 11.2864 11.4289 11.4289 12.5752 12.5752 12.7422 12.7422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9502 ev ! total energy = -84.53340412 Ry Harris-Foulkes estimate = -84.53340413 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 27.49284316 Ry hartree contribution = 3.39282671 Ry xc contribution = -38.54478452 Ry ewald contribution = -76.87419835 Ry smearing contrib. (-TS) = -0.00009112 Ry convergence has been achieved in 10 iterations Writing output data file ZrSiSe.save init_run : 0.69s CPU 0.73s WALL ( 1 calls) electrons : 15.73s CPU 16.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.56s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 13.63s CPU 13.87s WALL ( 11 calls) sum_band : 1.75s CPU 1.78s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) newd : 0.34s CPU 0.36s WALL ( 11 calls) mix_rho : 0.01s CPU 0.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 460 calls) cegterg : 12.85s CPU 13.01s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.48s WALL ( 220 calls) addusdens : 0.16s CPU 0.17s WALL ( 11 calls) Called by *egterg: h_psi : 6.80s CPU 6.79s WALL ( 1082 calls) s_psi : 0.94s CPU 1.01s WALL ( 1082 calls) g_psi : 0.02s CPU 0.03s WALL ( 842 calls) cdiaghg : 4.21s CPU 4.25s WALL ( 1042 calls) cegterg:over : 0.45s CPU 0.43s WALL ( 842 calls) cegterg:upda : 0.42s CPU 0.43s WALL ( 842 calls) cegterg:last : 0.13s CPU 0.14s WALL ( 235 calls) cdiaghg:chol : 0.33s CPU 0.25s WALL ( 1042 calls) cdiaghg:inve : 0.11s CPU 0.12s WALL ( 1042 calls) cdiaghg:para : 0.30s CPU 0.26s WALL ( 2084 calls) Called by h_psi: h_psi:vloc : 5.46s CPU 5.46s WALL ( 1082 calls) h_psi:vnl : 1.30s CPU 1.30s WALL ( 1082 calls) add_vuspsi : 0.59s CPU 0.62s WALL ( 1082 calls) General routines calbec : 0.88s CPU 0.85s WALL ( 1302 calls) fft : 0.02s CPU 0.03s WALL ( 211 calls) fftw : 6.00s CPU 5.99s WALL ( 114852 calls) Parallel routines fft_scatter : 3.27s CPU 3.21s WALL ( 115063 calls) PWSCF : 18.28s CPU 19.86s WALL This run was terminated on: 21:14: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=