Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:30:53 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 file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 22 6 1623 846 134 Max 34 23 7 1632 870 139 Sum 1213 793 235 58573 30779 4873 bravais-lattice index = 14 lattice parameter (alat) = 7.9803 a.u. unit-cell volume = 757.5028 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 7.980313 celldm(2)= 1.000000 celldm(3)= 1.721051 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 1.721051 ) 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 0.581040 ) PseudoPot. # 1 for As read from file: /users/gautes/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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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) Zn 12.00 65.40900 Zn( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 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 D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1936801), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1936801), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1936801), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1936801), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1936801), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1936801), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1936801), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1936801), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1936801), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1936801), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 58573 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 30779 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 240, 52) NL pseudopotentials 0.24 Mb ( 120, 130) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1630) G-vector shells 0.01 Mb ( 797) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 240, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.21 Mb ( 130, 2, 52) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 43.98511, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 42.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 3.6 total cpu time spent up to now is 6.9 secs total energy = -407.98129202 Ry Harris-Foulkes estimate = -408.02974844 Ry estimated scf accuracy < 0.10011496 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 3.4 total cpu time spent up to now is 8.8 secs total energy = -407.99625622 Ry Harris-Foulkes estimate = -408.01777517 Ry estimated scf accuracy < 0.03724759 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-05, avg # of iterations = 3.6 total cpu time spent up to now is 10.6 secs total energy = -408.00386181 Ry Harris-Foulkes estimate = -408.01226135 Ry estimated scf accuracy < 0.01996356 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-05, avg # of iterations = 2.9 total cpu time spent up to now is 12.3 secs total energy = -408.00810785 Ry Harris-Foulkes estimate = -408.00853376 Ry estimated scf accuracy < 0.00138586 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-06, avg # of iterations = 3.8 total cpu time spent up to now is 14.2 secs total energy = -408.00835040 Ry Harris-Foulkes estimate = -408.00850647 Ry estimated scf accuracy < 0.00033264 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-07, avg # of iterations = 2.1 total cpu time spent up to now is 15.8 secs total energy = -408.00841054 Ry Harris-Foulkes estimate = -408.00841534 Ry estimated scf accuracy < 0.00001124 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 3.6 total cpu time spent up to now is 17.7 secs total energy = -408.00841518 Ry Harris-Foulkes estimate = -408.00841529 Ry estimated scf accuracy < 0.00000044 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.96E-10, avg # of iterations = 2.8 total cpu time spent up to now is 19.3 secs total energy = -408.00841529 Ry Harris-Foulkes estimate = -408.00841528 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-11, avg # of iterations = 3.6 total cpu time spent up to now is 21.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3875 PWs) bands (ev): -27.2225 -27.2225 -10.0496 -10.0496 -8.9716 -8.9716 -8.8445 -8.8445 -3.7750 -3.7750 -2.6350 -2.6350 0.6086 0.6086 0.6315 0.6315 0.7248 0.7248 0.7257 0.7257 0.9792 0.9792 0.9846 0.9846 1.0654 1.0654 1.1684 1.1684 1.2297 1.2297 1.2437 1.2437 2.9485 2.9485 6.7016 6.7016 6.8443 6.8443 7.8255 7.8255 8.1065 8.1065 8.1814 8.1814 8.3924 8.3924 8.8237 8.8237 10.1401 10.1401 10.9910 10.9910 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 0.9995 0.9995 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1937 ( 3887 PWs) bands (ev): -27.2225 -27.2225 -10.0504 -10.0504 -8.9740 -8.9740 -8.8445 -8.8445 -3.5795 -3.5795 -2.8935 -2.8935 0.6048 0.6048 0.6350 0.6350 0.6886 0.6886 0.7291 0.7291 0.8998 0.8998 0.9892 0.9892 1.0682 1.0682 1.1755 1.1755 1.2203 1.2203 1.2264 1.2264 3.6241 3.6241 6.3391 6.3391 6.9335 6.9335 7.0848 7.0848 7.5570 7.5570 7.7243 7.7243 8.4164 8.4164 9.7005 9.7005 11.0223 11.0228 11.1386 11.1386 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 3873 PWs) bands (ev): -27.2192 -27.2192 -10.0628 -10.0628 -8.9768 -8.9768 -8.8825 -8.8825 -3.5616 -3.5616 -2.5840 -2.5840 0.6238 0.6238 0.6519 0.6519 0.6992 0.6992 0.7568 0.7568 0.9701 0.9701 1.0111 1.0111 1.0842 1.0842 1.1726 1.1726 1.1956 1.1956 1.2500 1.2500 3.2635 3.2635 5.2375 5.2375 6.2388 6.2388 6.5128 6.5128 7.4279 7.4279 7.6105 7.6105 9.5468 9.5468 9.7363 9.7363 10.7982 10.7982 11.3047 11.3048 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 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.1937 ( 3866 PWs) bands (ev): -27.2192 -27.2192 -10.0633 -10.0633 -8.9784 -8.9784 -8.8824 -8.8824 -3.4038 -3.4038 -2.7826 -2.7826 0.6204 0.6204 0.6493 0.6493 0.6814 0.6814 0.7527 0.7527 0.9250 0.9250 1.0088 1.0088 1.0801 1.0801 1.1833 1.1833 1.1869 1.1869 1.2315 1.2315 3.7307 3.7307 5.3264 5.3264 6.0167 6.0167 6.6912 6.6912 6.8671 6.8671 7.2346 7.2346 9.3953 9.3953 10.3773 10.3773 10.9588 10.9588 11.4777 11.4777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3875 PWs) bands (ev): -27.2126 -27.2126 -10.0939 -10.0939 -9.0147 -9.0147 -8.9201 -8.9201 -3.0534 -3.0534 -2.4989 -2.4989 0.6685 0.6685 0.6938 0.6938 0.7144 0.7144 0.7995 0.7995 0.9965 0.9965 1.0434 1.0434 1.0797 1.0797 1.1187 1.1187 1.2187 1.2187 1.3115 1.3115 3.4171 3.4171 3.7744 3.7744 4.9665 4.9665 6.0256 6.0256 6.5785 6.5785 6.9069 6.9069 9.0715 9.0715 10.5281 10.5281 11.1823 11.1823 11.8132 11.8133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1937 ( 3865 PWs) bands (ev): -27.2126 -27.2126 -10.0940 -10.0940 -9.0148 -9.0148 -8.9204 -8.9204 -2.9865 -2.9865 -2.5738 -2.5738 0.6462 0.6462 0.6913 0.6913 0.7179 0.7179 0.7953 0.7953 0.9807 0.9807 1.0435 1.0435 1.0802 1.0802 1.1290 1.1290 1.2238 1.2238 1.2943 1.2943 3.4058 3.4058 3.8200 3.8200 5.2219 5.2219 5.9347 5.9347 6.4793 6.4793 7.0118 7.0118 9.1907 9.1907 10.3372 10.3372 10.7247 10.7247 11.2954 11.2954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3842 PWs) bands (ev): -27.2093 -27.2093 -10.1117 -10.1117 -9.0455 -9.0455 -8.9220 -8.9220 -2.6684 -2.6684 -2.5413 -2.5413 0.6850 0.6850 0.7055 0.7055 0.7667 0.7667 0.8636 0.8636 1.0159 1.0159 1.0297 1.0297 1.0960 1.0960 1.1412 1.1412 1.2697 1.2697 1.3082 1.3082 2.5855 2.5855 3.5327 3.5327 5.3400 5.3400 5.8023 5.8023 5.8854 5.8854 6.6462 6.6462 8.7799 8.7799 10.7666 10.7666 10.8300 10.8300 12.4516 12.4516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1937 ( 3846 PWs) bands (ev): -27.2093 -27.2093 -10.1116 -10.1116 -9.0452 -9.0452 -8.9222 -8.9222 -2.7930 -2.7930 -2.4007 -2.4007 0.6833 0.6833 0.6954 0.6954 0.7580 0.7580 0.8684 0.8684 1.0113 1.0113 1.0282 1.0282 1.0884 1.0884 1.1479 1.1479 1.2793 1.2793 1.3026 1.3026 2.7165 2.7165 3.1705 3.1705 5.3450 5.3450 5.6106 5.6106 6.6517 6.6517 6.9681 6.9681 9.0262 9.0262 10.0579 10.0579 10.1238 10.1238 10.9953 10.9953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3873 PWs) bands (ev): -27.2142 -27.2142 -10.0850 -10.0850 -8.9944 -8.9944 -8.9239 -8.9239 -3.1994 -3.1994 -2.5110 -2.5110 0.6545 0.6545 0.6818 0.6818 0.6997 0.6997 0.7895 0.7895 0.9881 0.9881 1.0372 1.0372 1.0800 1.0800 1.1339 1.1339 1.2112 1.2112 1.2903 1.2903 3.6742 3.6742 4.0774 4.0774 5.0478 5.0478 5.7735 5.7735 6.5302 6.5302 7.2689 7.2689 10.0120 10.0120 10.5659 10.5659 11.2341 11.2341 11.4181 11.4181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1937 ( 3868 PWs) bands (ev): -27.2142 -27.2142 -10.0852 -10.0852 -8.9948 -8.9948 -8.9240 -8.9240 -3.1275 -3.1275 -2.5901 -2.5901 0.6548 0.6548 0.6682 0.6682 0.6985 0.6985 0.7856 0.7856 0.9693 0.9693 1.0371 1.0371 1.0807 1.0807 1.1411 1.1411 1.2064 1.2064 1.2664 1.2664 3.6781 3.6781 4.0075 4.0075 5.5315 5.5315 5.7908 5.7908 6.6484 6.6484 6.9192 6.9192 9.9209 9.9209 10.3825 10.3825 10.9890 10.9890 11.5360 11.5361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 3852 PWs) bands (ev): -27.2093 -27.2093 -10.1091 -10.1091 -9.0292 -9.0292 -8.9428 -8.9428 -2.7326 -2.7326 -2.4777 -2.4777 0.6898 0.6898 0.7076 0.7076 0.7355 0.7355 0.8621 0.8621 1.0192 1.0192 1.0451 1.0451 1.0848 1.0848 1.1383 1.1383 1.2370 1.2370 1.3549 1.3549 2.9604 2.9604 3.4794 3.4794 4.8517 4.8517 5.3124 5.3124 6.0589 6.0589 6.5110 6.5110 10.1666 10.1666 10.9129 10.9129 11.1385 11.1385 11.9955 11.9955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1937 ( 3851 PWs) bands (ev): -27.2093 -27.2093 -10.1091 -10.1091 -9.0288 -9.0288 -8.9430 -8.9430 -2.7492 -2.7492 -2.4610 -2.4610 0.6838 0.6838 0.7048 0.7048 0.7371 0.7371 0.8543 0.8543 1.0175 1.0175 1.0433 1.0433 1.0820 1.0820 1.1426 1.1426 1.2382 1.2382 1.3488 1.3488 3.0434 3.0434 3.2925 3.2925 4.9991 4.9991 5.4030 5.4030 6.2757 6.2757 6.4650 6.4650 9.9029 9.9029 10.3693 10.3693 11.1832 11.1832 11.3542 11.3542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3852 PWs) bands (ev): -27.2077 -27.2077 -10.1153 -10.1153 -9.0249 -9.0249 -8.9679 -8.9679 -2.5197 -2.5197 -2.5050 -2.5050 0.6994 0.6994 0.7232 0.7232 0.7326 0.7326 0.8986 0.8986 1.0191 1.0191 1.0779 1.0779 1.0846 1.0846 1.1412 1.1412 1.2792 1.2792 1.3937 1.3937 3.0662 3.0662 3.1304 3.1304 3.9776 3.9776 5.8447 5.8447 5.8714 5.8714 6.0239 6.0239 11.1552 11.1552 11.1645 11.1645 11.1842 11.1843 11.8197 11.8197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1937 ( 3843 PWs) bands (ev): -27.2077 -27.2077 -10.1152 -10.1152 -9.0244 -9.0244 -8.9680 -8.9680 -2.5236 -2.5236 -2.5105 -2.5105 0.7003 0.7003 0.7251 0.7251 0.7352 0.7352 0.8921 0.8921 1.0176 1.0176 1.0754 1.0754 1.0815 1.0815 1.1407 1.1407 1.2689 1.2689 1.3903 1.3903 3.0518 3.0518 3.1012 3.1012 4.2553 4.2553 5.5335 5.5335 6.0612 6.0612 6.0766 6.0766 10.2591 10.2591 10.2751 10.2751 11.9968 11.9969 12.5978 12.5987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1937 ( 3866 PWs) bands (ev): -27.2192 -27.2192 -10.0633 -10.0633 -8.9784 -8.9784 -8.8824 -8.8824 -3.4177 -3.4177 -2.7628 -2.7628 0.6227 0.6227 0.6473 0.6473 0.6832 0.6832 0.7536 0.7536 0.9271 0.9271 1.0069 1.0069 1.0777 1.0777 1.1711 1.1711 1.1963 1.1963 1.2294 1.2294 3.6936 3.6936 5.2152 5.2152 6.1269 6.1269 6.4964 6.4964 6.9907 6.9907 7.6034 7.6034 9.7812 9.7812 10.1283 10.1283 10.4854 10.4854 11.5547 11.5548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1937 ( 3865 PWs) bands (ev): -27.2126 -27.2126 -10.0940 -10.0940 -9.0147 -9.0147 -8.9204 -8.9204 -3.0582 -3.0582 -2.4783 -2.4783 0.6598 0.6598 0.6918 0.6918 0.7147 0.7147 0.7986 0.7986 0.9921 0.9921 1.0410 1.0410 1.0735 1.0735 1.1230 1.1230 1.2182 1.2182 1.2891 1.2891 3.3509 3.3509 3.5200 3.5200 5.4806 5.4806 5.8530 5.8530 7.0512 7.0512 7.2423 7.2423 9.3711 9.3711 9.7213 9.7213 10.0603 10.0603 11.0847 11.0847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1937 ( 3851 PWs) bands (ev): -27.2093 -27.2093 -10.1091 -10.1091 -9.0288 -9.0288 -8.9430 -8.9430 -2.7919 -2.7919 -2.4089 -2.4089 0.6912 0.6912 0.7037 0.7037 0.7345 0.7345 0.8559 0.8559 1.0213 1.0213 1.0417 1.0417 1.0825 1.0825 1.1411 1.1411 1.2370 1.2370 1.3541 1.3541 2.9229 2.9229 3.3024 3.3024 4.9713 4.9713 5.5733 5.5733 6.1250 6.1250 6.7609 6.7609 9.6234 9.6234 10.3818 10.3818 10.9873 10.9873 11.4435 11.4435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2849 ev ! total energy = -408.00841529 Ry Harris-Foulkes estimate = -408.00841529 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -194.31770688 Ry hartree contribution = 136.19532726 Ry xc contribution = -135.93422935 Ry ewald contribution = -213.95180616 Ry smearing contrib. (-TS) = -0.00000017 Ry convergence has been achieved in 9 iterations Writing output data file SrxZnAsx2.save init_run : 0.80s CPU 0.87s WALL ( 1 calls) electrons : 17.66s CPU 18.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.51s CPU 0.53s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 14.34s CPU 14.62s WALL ( 10 calls) sum_band : 2.64s CPU 2.69s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.62s CPU 0.65s WALL ( 10 calls) mix_rho : 0.03s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 357 calls) cegterg : 13.68s CPU 13.88s WALL ( 170 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.56s WALL ( 170 calls) addusdens : 0.48s CPU 0.47s WALL ( 10 calls) Called by *egterg: h_psi : 8.22s CPU 8.37s WALL ( 767 calls) s_psi : 0.55s CPU 0.55s WALL ( 767 calls) g_psi : 0.02s CPU 0.02s WALL ( 580 calls) cdiaghg : 4.00s CPU 4.06s WALL ( 733 calls) cegterg:over : 0.42s CPU 0.42s WALL ( 580 calls) cegterg:upda : 0.33s CPU 0.37s WALL ( 580 calls) cegterg:last : 0.13s CPU 0.14s WALL ( 170 calls) cdiaghg:chol : 0.20s CPU 0.23s WALL ( 733 calls) cdiaghg:inve : 0.19s CPU 0.14s WALL ( 733 calls) cdiaghg:para : 0.22s CPU 0.23s WALL ( 1466 calls) Called by h_psi: h_psi:vloc : 7.01s CPU 7.07s WALL ( 767 calls) h_psi:vnl : 1.20s CPU 1.28s WALL ( 767 calls) add_vuspsi : 0.64s CPU 0.63s WALL ( 767 calls) General routines calbec : 0.74s CPU 0.83s WALL ( 937 calls) fft : 0.09s CPU 0.11s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 7.69s CPU 7.75s WALL ( 114856 calls) interpolate : 0.03s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 3.17s CPU 3.14s WALL ( 115240 calls) PWSCF : 21.26s CPU 22.62s WALL This run was terminated on: 20:31:16 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=