Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0:11 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 25 18 5 647 384 63 Max 26 19 6 652 395 68 Sum 931 673 199 23395 14095 2363 bravais-lattice index = 14 lattice parameter (alat) = 7.2439 a.u. unit-cell volume = 333.8523 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 258.0000 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)= 7.243887 celldm(2)= 1.000000 celldm(3)= 1.014165 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 1.014165 ) 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 0.986033 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 H 1.00 1.00790 H( 1.00) Se 6.00 78.96000 Se( 1.00) Y 11.00 88.90590 Y( 1.00) 12 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 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'-3C2' 2 -6 -5 -2 5 6 180 deg rotation - cart. axis [0,1,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 11 -12 -11 12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1643388), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3286775), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.4930163), wk = 0.0034014 k( 5) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1649572 0.1643388), wk = 0.0408163 k( 7) = ( 0.0000000 0.1649572 0.3286775), wk = 0.0408163 k( 8) = ( 0.0000000 0.1649572 -0.4930163), wk = 0.0204082 k( 9) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.3299144 0.1643388), wk = 0.0408163 k( 11) = ( 0.0000000 0.3299144 0.3286775), wk = 0.0408163 k( 12) = ( 0.0000000 0.3299144 -0.4930163), wk = 0.0204082 k( 13) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0204082 k( 14) = ( 0.0000000 0.4948717 0.1643388), wk = 0.0408163 k( 15) = ( 0.0000000 0.4948717 0.3286775), wk = 0.0408163 k( 16) = ( 0.0000000 0.4948717 -0.4930163), wk = 0.0204082 k( 17) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0204082 k( 18) = ( 0.1428571 0.2474358 0.1643388), wk = 0.0408163 k( 19) = ( 0.1428571 0.2474358 0.3286775), wk = 0.0408163 k( 20) = ( 0.1428571 0.2474358 -0.4930163), wk = 0.0204082 k( 21) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0408163 k( 22) = ( 0.1428571 0.4123930 0.1643388), wk = 0.0816327 k( 23) = ( 0.1428571 0.4123930 0.3286775), wk = 0.0816327 k( 24) = ( 0.1428571 0.4123930 -0.4930163), wk = 0.0408163 k( 25) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0204082 k( 26) = ( 0.1428571 0.5773503 0.1643388), wk = 0.0408163 k( 27) = ( 0.1428571 0.5773503 0.3286775), wk = 0.0408163 k( 28) = ( 0.1428571 0.5773503 -0.4930163), wk = 0.0204082 k( 29) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0204082 k( 30) = ( 0.2857143 0.4948717 0.1643388), wk = 0.0408163 k( 31) = ( 0.2857143 0.4948717 0.3286775), wk = 0.0408163 k( 32) = ( 0.2857143 0.4948717 -0.4930163), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034014 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 0.1666667), wk = 0.0408163 k( 7) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 8) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.2857143 0.1666667), wk = 0.0408163 k( 11) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 12) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 13) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0204082 k( 14) = ( 0.0000000 0.4285714 0.1666667), wk = 0.0408163 k( 15) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 16) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 17) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0204082 k( 18) = ( 0.1428571 0.1428571 0.1666667), wk = 0.0408163 k( 19) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0408163 k( 20) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 21) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 22) = ( 0.1428571 0.2857143 0.1666667), wk = 0.0816327 k( 23) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 24) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 25) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0204082 k( 26) = ( 0.1428571 0.4285714 0.1666667), wk = 0.0408163 k( 27) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0408163 k( 28) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0204082 k( 29) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0204082 k( 30) = ( 0.2857143 0.2857143 0.1666667), wk = 0.0408163 k( 31) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0408163 k( 32) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 Dense grid: 23395 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 14095 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 112, 26) NL pseudopotentials 0.04 Mb ( 56, 50) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 650) G-vector shells 0.00 Mb ( 311) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 112, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 50, 2, 26) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 17.99585, renormalised to 18.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.18E-04, avg # of iterations = 1.1 total cpu time spent up to now is 4.2 secs total energy = -105.79088872 Ry Harris-Foulkes estimate = -105.85153642 Ry estimated scf accuracy < 0.10974236 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-04, avg # of iterations = 2.6 total cpu time spent up to now is 5.4 secs total energy = -105.81220831 Ry Harris-Foulkes estimate = -105.82049380 Ry estimated scf accuracy < 0.01342951 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-05, avg # of iterations = 3.2 total cpu time spent up to now is 6.7 secs total energy = -105.81592747 Ry Harris-Foulkes estimate = -105.81662233 Ry estimated scf accuracy < 0.00158115 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-06, avg # of iterations = 2.7 total cpu time spent up to now is 8.0 secs total energy = -105.81628065 Ry Harris-Foulkes estimate = -105.81628087 Ry estimated scf accuracy < 0.00006691 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-07, avg # of iterations = 3.1 total cpu time spent up to now is 9.3 secs total energy = -105.81629508 Ry Harris-Foulkes estimate = -105.81629479 Ry estimated scf accuracy < 0.00000171 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-09, avg # of iterations = 2.8 total cpu time spent up to now is 10.6 secs total energy = -105.81629554 Ry Harris-Foulkes estimate = -105.81629552 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-10, avg # of iterations = 2.6 total cpu time spent up to now is 11.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1749 PWs) bands (ev): -32.5166 -32.5166 -13.4383 -13.4383 -12.0243 -12.0243 -11.9540 -11.9540 -3.6442 -3.6442 5.9772 5.9772 7.7289 7.7289 8.0768 8.0768 8.0881 8.0881 10.9930 10.9930 13.4163 13.4163 13.4647 13.4647 13.6070 13.6070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1643 ( 1756 PWs) bands (ev): -32.5142 -32.5142 -13.4542 -13.4542 -12.0627 -12.0627 -11.9495 -11.9495 -3.4516 -3.4516 5.0719 5.0719 7.9481 7.9481 8.1895 8.1972 8.5765 8.5765 11.4639 11.4639 12.2960 12.3160 12.3160 12.3592 14.2832 14.2832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3287 ( 1768 PWs) bands (ev): -32.5096 -32.5096 -13.4885 -13.4885 -12.1334 -12.1334 -11.9405 -11.9405 -3.0268 -3.0268 3.8157 3.8157 8.1640 8.1640 8.4068 8.4174 9.2574 9.2574 11.5347 11.5849 11.5943 11.5943 12.8285 12.8285 13.7468 13.7476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4930 ( 1768 PWs) bands (ev): -32.5073 -32.5073 -13.5070 -13.5070 -12.1659 -12.1659 -11.9360 -11.9360 -2.7863 -2.7863 3.2683 3.2683 8.2628 8.2628 8.5214 8.5214 9.5232 9.5232 11.3689 11.3689 11.4305 11.4305 13.2702 13.2702 13.3501 13.3501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 1745 PWs) bands (ev): -32.5123 -32.5123 -13.4571 -13.4571 -12.0401 -12.0401 -11.9893 -11.9893 -3.4778 -3.4778 5.6972 5.6972 7.5540 7.5540 7.8081 7.8081 8.0789 8.0789 11.9147 11.9147 12.7043 12.7043 13.4675 13.4676 13.5030 13.5033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1643 ( 1748 PWs) bands (ev): -32.5101 -32.5101 -13.4713 -13.4704 -12.0749 -12.0731 -11.9865 -11.9861 -3.3159 -3.3140 5.1324 5.1329 7.2126 7.2543 8.0478 8.0581 8.4567 8.4841 12.1183 12.1454 12.3655 12.3915 12.7315 12.7340 13.9940 14.0225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3287 ( 1763 PWs) bands (ev): -32.5055 -32.5055 -13.5011 -13.5002 -12.1407 -12.1392 -11.9768 -11.9766 -2.9637 -2.9616 4.0915 4.0938 7.4654 7.5008 8.1079 8.1124 8.6212 8.6545 11.8149 11.8352 12.3600 12.3610 13.3200 13.3372 13.8344 13.8521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4930 ( 1770 PWs) bands (ev): -32.5032 -32.5032 -13.5168 -13.5168 -12.1707 -12.1707 -11.9715 -11.9715 -2.7685 -2.7685 3.6182 3.6182 7.7643 7.7643 8.1428 8.1428 8.4658 8.4658 11.7539 11.7539 12.5994 12.5994 12.9579 12.9579 13.8640 13.8640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 1746 PWs) bands (ev): -32.5029 -32.5029 -13.5025 -13.5025 -12.1223 -12.1223 -12.0136 -12.0136 -3.0884 -3.0884 4.9148 4.9148 7.3907 7.3907 7.6124 7.6124 8.1112 8.1112 11.6495 11.6495 13.1971 13.1971 13.6425 13.6425 13.8058 13.8058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1643 ( 1753 PWs) bands (ev): -32.5007 -32.5007 -13.5130 -13.5101 -12.1346 -12.1288 -12.0294 -12.0279 -3.0032 -2.9960 4.9344 4.9565 6.6642 6.6998 7.8077 7.8737 8.0128 8.0291 12.2854 12.3216 12.7507 12.7745 13.1606 13.1768 14.5353 14.5644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3287 ( 1754 PWs) bands (ev): -32.4963 -32.4963 -13.5330 -13.5302 -12.1708 -12.1647 -12.0382 -12.0363 -2.8214 -2.8139 4.7280 4.7503 6.3875 6.4210 7.5929 7.6540 7.7787 7.7868 12.5969 12.6445 12.6585 12.6846 13.8317 13.8971 15.0489 15.0752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4930 ( 1770 PWs) bands (ev): -32.4941 -32.4941 -13.5427 -13.5427 -12.1901 -12.1901 -12.0351 -12.0351 -2.7240 -2.7240 4.5115 4.5115 6.7171 6.7171 7.2320 7.2320 7.6224 7.6224 12.7614 12.7614 12.9645 12.9645 13.8748 13.8748 15.0154 15.0154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1756 PWs) bands (ev): -32.4953 -32.4953 -13.5421 -13.5421 -12.1946 -12.1946 -12.0186 -12.0186 -2.7548 -2.7548 4.3295 4.3295 7.2069 7.2069 7.4618 7.4618 8.1188 8.1188 12.1040 12.1040 12.9911 12.9911 13.9874 13.9874 14.1621 14.1621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1643 ( 1758 PWs) bands (ev): -32.4931 -32.4931 -13.5497 -13.5453 -12.1992 -12.1918 -12.0378 -12.0369 -2.7410 -2.7284 4.4939 4.5448 6.7690 6.7810 7.4020 7.4619 7.8776 7.8842 12.6824 12.6915 12.9594 12.9956 13.3168 13.3407 14.5216 14.5424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3287 ( 1762 PWs) bands (ev): -32.4889 -32.4889 -13.5623 -13.5579 -12.2124 -12.2034 -12.0618 -12.0594 -2.7051 -2.6927 4.9814 5.0699 6.1510 6.1834 7.0030 7.0577 7.4689 7.4735 12.5752 12.6110 13.8781 13.9016 14.2030 14.2969 15.1921 15.2196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.4930 ( 1756 PWs) bands (ev): -32.4867 -32.4867 -13.5674 -13.5674 -12.2195 -12.2195 -12.0649 -12.0649 -2.6832 -2.6832 5.4380 5.4380 6.0109 6.0109 6.4996 6.4996 7.2867 7.2867 13.2000 13.2000 14.1182 14.1182 14.5176 14.5176 15.8099 15.8099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1746 PWs) bands (ev): -32.5055 -32.5055 -13.4897 -13.4885 -12.0924 -12.0906 -12.0172 -12.0164 -3.2034 -3.1953 5.1782 5.1867 7.3225 7.4864 7.5497 7.6149 8.0557 8.1480 11.9246 11.9559 12.8675 12.9135 13.0527 13.0778 13.9403 14.0296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1643 ( 1746 PWs) bands (ev): -32.5033 -32.5033 -13.5003 -13.4985 -12.1067 -12.1060 -12.0296 -12.0264 -3.0928 -3.0847 5.0840 5.0978 6.7167 6.7923 7.5593 7.7056 8.2531 8.4341 11.8715 11.9232 13.0179 13.0610 13.3712 13.3886 14.1533 14.2403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3287 ( 1751 PWs) bands (ev): -32.4989 -32.4989 -13.5232 -13.5211 -12.1551 -12.1536 -12.0289 -12.0264 -2.8608 -2.8551 4.5714 4.5788 6.6151 6.7080 7.6011 7.7661 7.9343 8.0639 12.1700 12.2114 13.1397 13.1554 13.4327 13.4538 14.8808 14.9235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.4930 ( 1774 PWs) bands (ev): -32.4966 -32.4966 -13.5355 -13.5339 -12.1810 -12.1801 -12.0248 -12.0216 -2.7366 -2.7365 4.2463 4.2473 6.9398 7.0643 7.4877 7.5284 7.6734 7.7807 12.4204 12.4332 13.0265 13.0447 13.5993 13.6116 14.6140 14.6356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 1748 PWs) bands (ev): -32.4970 -32.4970 -13.5321 -13.5295 -12.1703 -12.1642 -12.0334 -12.0329 -2.8439 -2.8242 4.6348 4.6569 6.8689 7.0369 7.2979 7.3402 8.3158 8.4545 11.7483 11.7489 12.4910 12.5199 13.8352 13.8447 14.4390 14.4661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1643 ( 1759 PWs) bands (ev): -32.4948 -32.4948 -13.5387 -13.5357 -12.1698 -12.1649 -12.0555 -12.0513 -2.8056 -2.7880 4.7917 4.8262 6.6386 6.7349 7.0348 7.1560 8.0312 8.1823 12.0292 12.0740 13.2501 13.2763 13.7180 13.7308 14.6054 14.6357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3287 ( 1767 PWs) bands (ev): -32.4905 -32.4905 -13.5537 -13.5499 -12.1859 -12.1808 -12.0768 -12.0722 -2.7299 -2.7196 5.1188 5.1635 6.0093 6.1110 7.1187 7.2434 7.3352 7.4146 12.8719 12.9062 13.4569 13.4864 14.1993 14.2471 15.3561 15.3970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4930 ( 1758 PWs) bands (ev): -32.4884 -32.4884 -13.5620 -13.5581 -12.1990 -12.1989 -12.0783 -12.0729 -2.6900 -2.6898 5.1977 5.2032 6.0874 6.2029 6.7166 6.7171 7.2409 7.3854 13.3491 13.3788 13.5826 13.6065 14.3763 14.3927 15.6402 15.6817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 1774 PWs) bands (ev): -32.4932 -32.4932 -13.5517 -13.5484 -12.2049 -12.1970 -12.0391 -12.0380 -2.6762 -2.6505 4.4299 4.4595 6.6002 6.7472 7.2139 7.2388 8.4312 8.5776 12.1007 12.1276 12.2572 12.2899 13.6674 13.6998 15.0704 15.1594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1643 ( 1767 PWs) bands (ev): -32.4911 -32.4910 -13.5566 -13.5529 -12.2008 -12.1945 -12.0597 -12.0595 -2.6735 -2.6512 4.6126 4.6654 6.6521 6.7693 6.8865 6.9382 7.9066 8.0282 12.7106 12.7531 12.8441 12.8510 13.7029 13.7208 14.7614 14.7935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3287 ( 1759 PWs) bands (ev): -32.4868 -32.4868 -13.5682 -13.5636 -12.2058 -12.1987 -12.0886 -12.0861 -2.6701 -2.6578 5.1069 5.1948 6.1616 6.2101 6.9088 6.9738 7.1081 7.1539 13.1355 13.1762 13.8603 13.9134 14.3479 14.3779 15.2326 15.2617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.4930 ( 1750 PWs) bands (ev): -32.4847 -32.4847 -13.5749 -13.5700 -12.2125 -12.2111 -12.0948 -12.0896 -2.6666 -2.6663 5.6665 5.7435 5.8520 5.8603 6.3519 6.3925 7.0926 7.2389 13.5445 13.5802 14.4426 14.4507 14.6701 14.7145 14.9478 14.9699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 1760 PWs) bands (ev): -32.4922 -32.4922 -13.5537 -13.5488 -12.2005 -12.1870 -12.0629 -12.0591 -2.6445 -2.6072 4.8005 4.8376 5.8827 6.0204 7.2345 7.2464 8.6749 8.8267 11.8305 11.8580 12.0266 12.0457 13.2528 13.2882 15.7741 15.8327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1643 ( 1766 PWs) bands (ev): -32.4901 -32.4901 -13.5570 -13.5548 -12.1882 -12.1814 -12.0886 -12.0849 -2.6467 -2.6179 4.9646 4.9890 6.0844 6.2358 6.8118 6.8327 8.0039 8.1109 12.3957 12.4254 13.0452 13.0720 13.5560 13.5916 15.3320 15.3571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3287 ( 1769 PWs) bands (ev): -32.4859 -32.4859 -13.5692 -13.5646 -12.1784 -12.1752 -12.1271 -12.1229 -2.6528 -2.6418 5.3218 5.3685 6.0588 6.1503 6.6961 6.8604 7.0050 7.0503 13.4257 13.4532 13.9347 13.9828 14.5519 14.5824 15.1290 15.1790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.4930 ( 1764 PWs) bands (ev): -32.4838 -32.4838 -13.5768 -13.5696 -12.1869 -12.1863 -12.1332 -12.1242 -2.6561 -2.6557 5.5729 5.7482 5.8204 5.9081 6.4259 6.4833 7.0052 7.1992 13.8195 13.8808 13.8855 13.9003 14.8015 14.8033 15.0035 15.0389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8095 ev ! total energy = -105.81629555 Ry Harris-Foulkes estimate = -105.81629555 Ry estimated scf accuracy < 5.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -13.48441035 Ry hartree contribution = 13.86128549 Ry xc contribution = -25.22759253 Ry ewald contribution = -80.96557816 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file YHSe.save init_run : 1.27s CPU 0.69s WALL ( 1 calls) electrons : 17.89s CPU 9.62s WALL ( 1 calls) Called by init_run: wfcinit : 0.78s CPU 0.42s WALL ( 1 calls) potinit : 0.07s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 14.58s CPU 7.82s WALL ( 8 calls) sum_band : 2.72s CPU 1.48s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.05s CPU 0.02s WALL ( 8 calls) newd : 0.53s CPU 0.28s WALL ( 8 calls) mix_rho : 0.03s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.03s WALL ( 544 calls) cegterg : 14.16s CPU 7.62s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.47s WALL ( 256 calls) addusdens : 0.17s CPU 0.10s WALL ( 8 calls) Called by *egterg: h_psi : 7.52s CPU 4.15s WALL ( 939 calls) s_psi : 0.33s CPU 0.17s WALL ( 939 calls) g_psi : 0.01s CPU 0.01s WALL ( 651 calls) cdiaghg : 6.06s CPU 3.10s WALL ( 875 calls) cegterg:over : 0.30s CPU 0.18s WALL ( 651 calls) cegterg:upda : 0.26s CPU 0.14s WALL ( 651 calls) cegterg:last : 0.12s CPU 0.07s WALL ( 256 calls) cdiaghg:chol : 0.32s CPU 0.16s WALL ( 875 calls) cdiaghg:inve : 0.06s CPU 0.03s WALL ( 875 calls) cdiaghg:para : 0.35s CPU 0.20s WALL ( 1750 calls) Called by h_psi: h_psi:vloc : 6.82s CPU 3.76s WALL ( 939 calls) h_psi:vnl : 0.68s CPU 0.39s WALL ( 939 calls) add_vuspsi : 0.36s CPU 0.23s WALL ( 939 calls) General routines calbec : 0.42s CPU 0.21s WALL ( 1195 calls) fft : 0.15s CPU 0.08s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 7.66s CPU 4.22s WALL ( 81240 calls) interpolate : 0.03s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 4.77s CPU 2.69s WALL ( 81546 calls) PWSCF : 21.37s CPU 13.26s WALL This run was terminated on: 4: 0:25 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=