Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:11: 4 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 18 18 5 598 598 93 Max 19 19 6 605 605 98 Sum 649 649 199 21541 21541 3441 bravais-lattice index = 14 lattice parameter (alat) = 6.8597 a.u. unit-cell volume = 450.5015 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 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)= 6.859705 celldm(2)= 1.000000 celldm(3)= 1.611570 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 1.611570 ) 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 0.620513 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1551282), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3102564), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1551282), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3102564), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1551282), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3102564), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1551282), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3102564), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1551282), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3102564), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1551282), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3102564), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1551282), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3102564), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1551282), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3102564), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1551282), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1551282), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1551282), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1551282), wk = 0.0612245 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 0.4285714 -0.2500000), wk = 0.0612245 Dense grid: 21541 G-vectors FFT dimensions: ( 32, 32, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 156, 24) NL pseudopotentials 0.10 Mb ( 78, 84) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 605) G-vector shells 0.00 Mb ( 292) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 156, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.06 Mb ( 84, 2, 24) Arrays for rho mixing 0.25 Mb ( 2048, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 15.99777, renormalised to 16.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 1.7 secs per-process dynamical memory: 15.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 2.6 secs total energy = -51.88465476 Ry Harris-Foulkes estimate = -52.01043647 Ry estimated scf accuracy < 0.18828381 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 3.1 total cpu time spent up to now is 3.7 secs total energy = -51.84939184 Ry Harris-Foulkes estimate = -52.04855336 Ry estimated scf accuracy < 0.50501637 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 2.8 total cpu time spent up to now is 4.6 secs total energy = -51.96114524 Ry Harris-Foulkes estimate = -51.97566054 Ry estimated scf accuracy < 0.04344245 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 2.0 total cpu time spent up to now is 5.3 secs total energy = -51.96646365 Ry Harris-Foulkes estimate = -51.96727692 Ry estimated scf accuracy < 0.00227735 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 3.9 total cpu time spent up to now is 6.4 secs total energy = -51.96732459 Ry Harris-Foulkes estimate = -51.96744623 Ry estimated scf accuracy < 0.00039575 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 1.8 total cpu time spent up to now is 7.1 secs total energy = -51.96735488 Ry Harris-Foulkes estimate = -51.96736703 Ry estimated scf accuracy < 0.00003262 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.9 total cpu time spent up to now is 8.1 secs total energy = -51.96736590 Ry Harris-Foulkes estimate = -51.96736730 Ry estimated scf accuracy < 0.00000258 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 2.8 total cpu time spent up to now is 9.0 secs total energy = -51.96736680 Ry Harris-Foulkes estimate = -51.96736708 Ry estimated scf accuracy < 0.00000077 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-09, avg # of iterations = 1.8 total cpu time spent up to now is 9.7 secs total energy = -51.96736690 Ry Harris-Foulkes estimate = -51.96736691 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 3.8 total cpu time spent up to now is 10.8 secs total energy = -51.96736691 Ry Harris-Foulkes estimate = -51.96736692 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 1.7 total cpu time spent up to now is 11.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2719 PWs) bands (ev): -7.5101 -7.5101 -5.9974 -5.9974 0.8092 0.8092 2.5683 2.5683 2.5831 2.5831 5.4366 5.4366 5.5441 5.5441 5.6305 5.6305 6.8849 6.8849 6.8905 6.8905 7.6212 7.6212 10.2745 10.2757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1551 ( 2713 PWs) bands (ev): -7.3903 -7.3903 -6.1972 -6.1972 1.2692 1.2692 2.5900 2.5900 2.6044 2.6044 4.6640 4.6640 5.3761 5.3761 5.4597 5.4597 6.8678 6.8678 6.8713 6.8713 7.9152 7.9152 10.4831 10.4852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3103 ( 2652 PWs) bands (ev): -7.2196 -7.2196 -6.4436 -6.4436 1.9833 1.9833 2.6125 2.6125 2.6264 2.6264 3.6377 3.6377 5.2940 5.2940 5.3782 5.3782 6.8490 6.8490 6.8514 6.8514 8.0490 8.0490 10.7086 10.7144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2697 PWs) bands (ev): -7.3089 -7.3089 -6.0287 -6.0287 1.0981 1.0981 2.3750 2.3750 2.7010 2.7010 4.2119 4.2119 4.9127 4.9127 5.5130 5.5130 6.9654 6.9654 7.5361 7.5361 7.9126 7.9126 10.0497 10.0498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1551 ( 2696 PWs) bands (ev): -7.1908 -7.1908 -6.2076 -6.2076 1.4688 1.4688 2.3340 2.3340 2.7479 2.7479 4.1978 4.1978 4.7717 4.7717 4.9322 4.9322 6.9349 6.9349 7.5367 7.5367 8.1677 8.1677 9.9253 9.9253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3103 ( 2692 PWs) bands (ev): -7.0272 -7.0272 -6.4243 -6.4243 1.9944 1.9944 2.1861 2.1861 2.7300 2.7300 4.1368 4.1368 4.3578 4.3578 4.8194 4.8194 6.9262 6.9262 7.5288 7.5288 8.4936 8.4936 9.9474 9.9474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2693 PWs) bands (ev): -6.8132 -6.8132 -6.0940 -6.0940 1.7280 1.7280 2.1942 2.1942 2.5547 2.5547 2.8922 2.8922 4.3297 4.3297 4.7170 4.7170 6.6531 6.6531 8.2331 8.2331 8.5548 8.5548 10.6450 10.6454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1551 ( 2680 PWs) bands (ev): -6.6837 -6.6837 -6.2521 -6.2521 1.7447 1.7447 2.1696 2.1696 2.9013 2.9013 2.9230 2.9230 4.2512 4.2512 4.3582 4.3582 6.6506 6.6506 8.2768 8.2768 8.4735 8.4735 10.7711 10.7711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3103 ( 2678 PWs) bands (ev): -6.6049 -6.6049 -6.3318 -6.3318 1.4846 1.4846 2.0889 2.0889 2.8309 2.8309 3.2277 3.2277 4.4105 4.4105 4.6272 4.6272 6.5687 6.5687 8.3234 8.3234 8.7593 8.7593 10.2120 10.2121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2688 PWs) bands (ev): -6.4042 -6.4042 -6.0853 -6.0853 1.0465 1.0465 2.4731 2.4731 2.8043 2.8043 2.8877 2.8877 3.6785 3.6785 4.2141 4.2141 6.4150 6.4150 8.6228 8.6228 9.0219 9.0219 11.1354 11.1356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1551 ( 2696 PWs) bands (ev): -6.3782 -6.3782 -6.1112 -6.1112 1.0226 1.0226 2.2544 2.2544 2.8253 2.8253 3.0350 3.0350 3.7931 3.7931 4.3117 4.3117 6.3852 6.3852 8.6460 8.6460 8.9522 8.9522 10.9288 10.9288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3103 ( 2696 PWs) bands (ev): -6.4685 -6.4685 -5.9970 -5.9970 0.8953 0.8953 1.8949 1.8949 2.7286 2.7286 3.1271 3.1271 4.4686 4.4686 4.6145 4.6145 6.2293 6.2293 8.6403 8.6403 8.9729 8.9729 10.5928 10.5928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2696 PWs) bands (ev): -6.9563 -6.9563 -6.0786 -6.0786 1.6216 1.6216 2.2145 2.2145 2.6610 2.6610 3.2613 3.2613 3.9928 3.9928 5.0941 5.0941 7.1812 7.1812 7.7219 7.7219 8.5408 8.5408 9.9330 9.9330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1551 ( 2684 PWs) bands (ev): -6.8590 -6.8590 -6.2025 -6.2025 1.6008 1.6008 2.3519 2.3519 2.6255 2.6255 3.3624 3.3624 4.0041 4.0041 4.9142 4.9142 7.2607 7.2607 7.5963 7.5963 8.7203 8.7203 10.0583 10.0583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3103 ( 2680 PWs) bands (ev): -6.6993 -6.6993 -6.3884 -6.3884 1.6274 1.6274 2.2502 2.2502 2.7877 2.7877 3.5906 3.5906 3.9322 3.9322 4.6752 4.6752 7.3636 7.3636 7.4972 7.4972 8.9132 8.9132 9.9658 9.9658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2696 PWs) bands (ev): -6.4681 -6.4681 -6.1244 -6.1244 1.6308 1.6308 2.1618 2.1618 2.5468 2.5468 2.9309 2.9309 3.5181 3.5181 4.2866 4.2866 7.1046 7.1046 8.2514 8.2514 8.9483 8.9483 10.1164 10.1164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1551 ( 2689 PWs) bands (ev): -6.3530 -6.3530 -6.2467 -6.2467 1.5358 1.5358 2.0077 2.0077 2.7985 2.7985 3.1780 3.1780 3.4990 3.4990 4.1181 4.1181 7.1886 7.1886 8.0258 8.0258 8.9226 8.9226 10.3126 10.3126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3103 ( 2680 PWs) bands (ev): -6.3968 -6.3968 -6.1923 -6.1923 1.3737 1.3737 1.7446 1.7446 2.8716 2.8716 3.3660 3.3660 3.6780 3.6780 4.4281 4.4281 6.9988 6.9988 8.1052 8.1052 8.9037 8.9037 10.2852 10.2852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2692 PWs) bands (ev): -6.2877 -6.2877 -6.0745 -6.0745 1.0973 1.0973 2.2101 2.2101 2.9201 2.9201 3.1164 3.1164 3.3689 3.3689 3.7453 3.7453 7.0610 7.0610 8.6170 8.6170 8.8398 8.8398 10.6077 10.6077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1551 ( 2682 PWs) bands (ev): -6.3372 -6.3372 -6.0163 -6.0163 1.0589 1.0589 1.9980 1.9980 2.8785 2.8785 3.0755 3.0755 3.5835 3.5835 4.0691 4.0691 6.9230 6.9230 8.6149 8.6149 8.8224 8.8224 10.4735 10.4735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3103 ( 2682 PWs) bands (ev): -6.3730 -6.3730 -5.9716 -5.9716 1.0088 1.0088 1.8734 1.8734 2.8406 2.8406 3.0205 3.0205 3.7780 3.7780 4.3722 4.3722 6.7613 6.7613 8.6221 8.6221 8.7938 8.7938 10.4165 10.4165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2692 PWs) bands (ev): -6.1681 -6.1681 -6.1393 -6.1393 1.5837 1.5837 1.9797 1.9797 2.3319 2.3319 3.1064 3.1064 3.1890 3.1890 3.9668 3.9668 7.6119 7.6119 8.4864 8.4864 8.7027 8.7027 10.1788 10.1788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1551 ( 2690 PWs) bands (ev): -6.1981 -6.1981 -6.1083 -6.1083 1.5653 1.5653 1.8232 1.8232 2.4373 2.4373 3.1613 3.1613 3.3878 3.3878 3.8512 3.8512 7.6051 7.6051 8.2021 8.2021 8.7123 8.7123 10.3816 10.3816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3103 ( 2688 PWs) bands (ev): -6.2145 -6.2145 -6.0908 -6.0908 1.5499 1.5499 1.6942 1.6942 2.6264 2.6264 3.0713 3.0713 3.5705 3.5705 3.7907 3.7907 7.5991 7.5991 7.9865 7.9865 8.6753 8.6753 10.6258 10.6258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1551 ( 2696 PWs) bands (ev): -7.1996 -7.1996 -6.1933 -6.1933 1.4018 1.4018 2.4054 2.4054 2.6845 2.6845 4.0494 4.0494 4.9396 4.9396 5.0514 5.0514 6.9428 6.9428 7.5314 7.5314 8.3060 8.3060 10.0271 10.0271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1551 ( 2680 PWs) bands (ev): -6.7723 -6.7723 -6.1356 -6.1356 1.4066 1.4066 2.2073 2.2073 2.8043 2.8043 2.8178 2.8178 4.4839 4.4839 5.0669 5.0669 6.5319 6.5319 8.2761 8.2761 8.9057 8.9057 10.0722 10.0723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1551 ( 2696 PWs) bands (ev): -6.4841 -6.4841 -5.9815 -5.9815 0.9284 0.9284 1.9382 1.9382 2.7791 2.7791 3.0703 3.0703 4.3677 4.3677 4.4673 4.4673 6.2998 6.2998 8.6147 8.6147 9.0387 9.0387 10.7737 10.7737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1551 ( 2689 PWs) bands (ev): -6.4840 -6.4840 -6.0977 -6.0977 1.4455 1.4455 1.7878 1.7878 2.8321 2.8321 3.0570 3.0570 3.7089 3.7089 4.5649 4.5649 6.9350 6.9350 8.3249 8.3249 8.9381 8.9381 10.0612 10.0612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9034 ev ! total energy = -51.96736692 Ry Harris-Foulkes estimate = -51.96736692 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.03631254 Ry hartree contribution = 6.53339295 Ry xc contribution = -16.69122648 Ry ewald contribution = -44.84584593 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ZrS2.save init_run : 0.35s CPU 0.44s WALL ( 1 calls) electrons : 9.58s CPU 10.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.28s CPU 0.32s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 7.73s CPU 7.96s WALL ( 11 calls) sum_band : 1.54s CPU 1.58s WALL ( 11 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.01s CPU 0.02s WALL ( 12 calls) newd : 0.31s CPU 0.31s WALL ( 12 calls) mix_rho : 0.01s CPU 0.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 644 calls) cegterg : 7.18s CPU 7.37s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.61s CPU 0.61s WALL ( 308 calls) addusdens : 0.10s CPU 0.09s WALL ( 11 calls) Called by *egterg: h_psi : 4.27s CPU 4.54s WALL ( 1163 calls) s_psi : 0.18s CPU 0.21s WALL ( 1163 calls) g_psi : 0.01s CPU 0.01s WALL ( 827 calls) cdiaghg : 2.45s CPU 2.33s WALL ( 1135 calls) cegterg:over : 0.16s CPU 0.18s WALL ( 827 calls) cegterg:upda : 0.16s CPU 0.13s WALL ( 827 calls) cegterg:last : 0.05s CPU 0.06s WALL ( 308 calls) cdiaghg:chol : 0.15s CPU 0.13s WALL ( 1135 calls) cdiaghg:inve : 0.02s CPU 0.03s WALL ( 1135 calls) cdiaghg:para : 0.22s CPU 0.17s WALL ( 2270 calls) Called by h_psi: h_psi:vloc : 3.72s CPU 4.00s WALL ( 1163 calls) h_psi:vnl : 0.54s CPU 0.53s WALL ( 1163 calls) add_vuspsi : 0.34s CPU 0.29s WALL ( 1163 calls) General routines calbec : 0.26s CPU 0.32s WALL ( 1471 calls) fft : 0.01s CPU 0.02s WALL ( 224 calls) fftw : 4.18s CPU 4.46s WALL ( 93720 calls) Parallel routines fft_scatter : 2.18s CPU 2.33s WALL ( 93944 calls) PWSCF : 11.36s CPU 13.07s WALL This run was terminated on: 21:11:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=