Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:13:17 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 66 66 18 3906 3906 554 Max 67 67 19 3913 3913 559 Sum 2385 2385 657 140689 140689 20039 bravais-lattice index = 14 lattice parameter (alat) = 8.5359 a.u. unit-cell volume = 997.0002 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.535892 celldm(2)= 1.000000 celldm(3)= 1.603055 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.603055 ) 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 0.623809 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Li 3.00 6.94100 Li( 1.00) Se 6.00 78.96000 Se( 1.00) K 9.00 39.09830 K( 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2079363), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2079363), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2079363), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2079363), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.2079363), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2079363), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 140689 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 984, 44) NL pseudopotentials 0.93 Mb ( 492, 124) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3908) G-vector shells 0.01 Mb ( 1832) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.64 Mb ( 984, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.17 Mb ( 124, 2, 44) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 35.95297, renormalised to 36.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 42.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.73E-04, avg # of iterations = 3.6 total cpu time spent up to now is 8.8 secs total energy = -189.35076823 Ry Harris-Foulkes estimate = -189.52913906 Ry estimated scf accuracy < 0.26032133 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-04, avg # of iterations = 3.9 total cpu time spent up to now is 12.0 secs total energy = -189.39757066 Ry Harris-Foulkes estimate = -189.49953847 Ry estimated scf accuracy < 0.19769282 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 2.2 total cpu time spent up to now is 14.7 secs total energy = -189.44529402 Ry Harris-Foulkes estimate = -189.45151680 Ry estimated scf accuracy < 0.01421358 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-05, avg # of iterations = 2.9 total cpu time spent up to now is 17.5 secs total energy = -189.44874499 Ry Harris-Foulkes estimate = -189.44890964 Ry estimated scf accuracy < 0.00103475 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-06, avg # of iterations = 3.4 total cpu time spent up to now is 20.5 secs total energy = -189.44889750 Ry Harris-Foulkes estimate = -189.44890084 Ry estimated scf accuracy < 0.00002344 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-08, avg # of iterations = 2.5 total cpu time spent up to now is 23.3 secs total energy = -189.44890441 Ry Harris-Foulkes estimate = -189.44890351 Ry estimated scf accuracy < 0.00000089 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-09, avg # of iterations = 2.8 total cpu time spent up to now is 26.2 secs total energy = -189.44890482 Ry Harris-Foulkes estimate = -189.44890478 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 2.8 total cpu time spent up to now is 29.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17589 PWs) bands (ev): -41.3701 -41.3701 -41.3623 -41.3623 -26.1373 -26.1373 -26.0983 -26.0983 -9.8769 -9.8769 -9.7761 -9.7761 -9.6232 -9.6232 -9.6076 -9.6076 -9.5290 -9.5290 -9.4642 -9.4642 -7.4813 -7.4813 -7.1207 -7.1207 1.7432 1.7432 2.4424 2.4424 2.6171 2.6171 3.0045 3.0045 3.3547 3.3547 3.4836 3.4836 5.9713 5.9713 7.2102 7.2102 7.2197 7.2197 8.3751 8.3751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2079 ( 17628 PWs) bands (ev): -41.3701 -41.3701 -41.3623 -41.3623 -26.1373 -26.1373 -26.0984 -26.0984 -9.8751 -9.8751 -9.7890 -9.7890 -9.6203 -9.6203 -9.6068 -9.6068 -9.5411 -9.5411 -9.4649 -9.4649 -7.3791 -7.3791 -7.1830 -7.1830 1.7752 1.7752 2.4099 2.4099 2.5826 2.5826 2.6009 2.6009 3.2979 3.2979 3.5118 3.5118 6.8620 6.8620 7.1806 7.1806 7.5939 7.5939 8.4149 8.4149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 17589 PWs) bands (ev): -41.3693 -41.3693 -41.3630 -41.3630 -26.1327 -26.1327 -26.1011 -26.1011 -9.8896 -9.8896 -9.8099 -9.8099 -9.6235 -9.6235 -9.6105 -9.6105 -9.5201 -9.5201 -9.4848 -9.4848 -7.3925 -7.3925 -7.1062 -7.1062 1.8389 1.8389 2.0259 2.0259 2.6168 2.6168 2.6468 2.6468 3.1671 3.1671 3.3557 3.3557 6.7386 6.7386 7.5107 7.5107 7.6680 7.6680 8.8234 8.8234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2079 ( 17605 PWs) bands (ev): -41.3694 -41.3694 -41.3630 -41.3630 -26.1326 -26.1326 -26.1012 -26.1012 -9.8925 -9.8925 -9.8199 -9.8199 -9.6251 -9.6251 -9.6094 -9.6094 -9.5250 -9.5250 -9.4838 -9.4838 -7.3105 -7.3105 -7.1490 -7.1490 1.6859 1.6859 1.8994 1.8994 2.5726 2.5726 2.7859 2.7859 3.0991 3.0991 3.3462 3.3462 7.0997 7.0997 7.6382 7.6382 8.1067 8.1067 8.4540 8.4540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 17608 PWs) bands (ev): -41.3674 -41.3674 -41.3650 -41.3650 -26.1214 -26.1214 -26.1094 -26.1094 -9.9070 -9.9070 -9.8737 -9.8737 -9.6289 -9.6289 -9.6086 -9.6086 -9.5165 -9.5165 -9.4969 -9.4969 -7.2209 -7.2209 -7.1142 -7.1142 1.5187 1.5187 1.6842 1.6842 2.4435 2.4435 2.8108 2.8108 2.9055 2.9055 3.1147 3.1147 7.9117 7.9117 7.9671 7.9671 8.2532 8.2532 8.4262 8.4262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2079 ( 17580 PWs) bands (ev): -41.3674 -41.3674 -41.3650 -41.3650 -26.1214 -26.1214 -26.1094 -26.1094 -9.9148 -9.9148 -9.8818 -9.8818 -9.6305 -9.6305 -9.6107 -9.6107 -9.5119 -9.5119 -9.4955 -9.4955 -7.1802 -7.1802 -7.1159 -7.1159 1.3145 1.3145 1.4984 1.4984 2.6514 2.6514 2.8113 2.8113 2.9765 2.9765 3.1431 3.1431 7.3595 7.3595 7.8392 7.8392 8.3902 8.3902 8.6368 8.6369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 17583 PWs) bands (ev): -41.3687 -41.3687 -41.3636 -41.3636 -26.1288 -26.1288 -26.1032 -26.1032 -9.8875 -9.8875 -9.8294 -9.8294 -9.6530 -9.6530 -9.5950 -9.5950 -9.5299 -9.5299 -9.4831 -9.4831 -7.3359 -7.3359 -7.1035 -7.1035 1.8964 1.8964 2.0739 2.0739 2.2434 2.2434 2.5209 2.5209 2.9420 2.9420 3.2222 3.2222 7.0740 7.0740 7.7410 7.7410 8.2649 8.2649 8.5248 8.5248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2079 ( 17599 PWs) bands (ev): -41.3687 -41.3687 -41.3636 -41.3636 -26.1287 -26.1287 -26.1033 -26.1033 -9.8906 -9.8906 -9.8387 -9.8387 -9.6579 -9.6579 -9.5935 -9.5935 -9.5297 -9.5297 -9.4839 -9.4839 -7.2662 -7.2662 -7.1334 -7.1334 1.7179 1.7179 1.8721 1.8721 2.1979 2.1979 2.7330 2.7330 2.9673 2.9673 3.1985 3.1985 7.3202 7.3202 8.0069 8.0069 8.5297 8.5297 8.7192 8.7192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 17581 PWs) bands (ev): -41.3671 -41.3671 -41.3652 -41.3652 -26.1194 -26.1194 -26.1097 -26.1097 -9.8936 -9.8936 -9.8685 -9.8685 -9.6612 -9.6612 -9.5817 -9.5817 -9.5477 -9.5477 -9.4862 -9.4862 -7.2170 -7.2170 -7.1275 -7.1275 1.6565 1.6565 1.7462 1.7462 2.3880 2.3880 2.5401 2.5401 2.7191 2.7191 2.9281 2.9281 7.4704 7.4704 7.7833 7.7833 8.3716 8.3716 8.4693 8.4693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2079 ( 17609 PWs) bands (ev): -41.3671 -41.3671 -41.3652 -41.3652 -26.1194 -26.1194 -26.1097 -26.1097 -9.8990 -9.8990 -9.8748 -9.8748 -9.6658 -9.6658 -9.5850 -9.5850 -9.5443 -9.5443 -9.4848 -9.4848 -7.1780 -7.1780 -7.1258 -7.1258 1.4888 1.4888 1.5790 1.5790 2.3509 2.3509 2.6431 2.6431 2.7556 2.7556 2.9870 2.9870 7.5257 7.5257 7.9486 7.9486 8.8098 8.8098 9.0399 9.0399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 17624 PWs) bands (ev): -41.3665 -41.3665 -41.3657 -41.3657 -26.1150 -26.1150 -26.1112 -26.1112 -9.8831 -9.8831 -9.8681 -9.8681 -9.6597 -9.6597 -9.5927 -9.5927 -9.5479 -9.5479 -9.4973 -9.4973 -7.1986 -7.1986 -7.1624 -7.1624 1.7483 1.7483 1.8027 1.8027 2.1850 2.1850 2.4501 2.4501 2.5071 2.5071 2.7015 2.7015 7.1906 7.1906 7.7088 7.7088 7.7395 7.7395 8.0612 8.0612 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4000 0.2079 ( 17596 PWs) bands (ev): -41.3665 -41.3665 -41.3657 -41.3657 -26.1150 -26.1150 -26.1112 -26.1112 -9.8859 -9.8859 -9.8701 -9.8701 -9.6664 -9.6664 -9.5952 -9.5952 -9.5501 -9.5501 -9.4979 -9.4979 -7.1688 -7.1688 -7.1487 -7.1487 1.6627 1.6627 1.7781 1.7781 2.0270 2.0270 2.4267 2.4267 2.4794 2.4794 2.6953 2.6953 7.7091 7.7091 8.0717 8.0717 8.3194 8.3194 8.5546 8.5546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3361 ev ! total energy = -189.44890484 Ry Harris-Foulkes estimate = -189.44890484 Ry estimated scf accuracy < 8.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -62.01997948 Ry hartree contribution = 39.06010373 Ry xc contribution = -42.92703749 Ry ewald contribution = -123.56199160 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KLiSe.save init_run : 1.50s CPU 1.60s WALL ( 1 calls) electrons : 25.04s CPU 25.90s WALL ( 1 calls) Called by init_run: wfcinit : 1.13s CPU 1.16s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 20.58s CPU 20.78s WALL ( 9 calls) sum_band : 3.75s CPU 4.07s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 0.62s CPU 0.99s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 228 calls) cegterg : 19.09s CPU 19.28s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.27s CPU 0.27s WALL ( 108 calls) addusdens : 0.49s CPU 0.77s WALL ( 9 calls) Called by *egterg: h_psi : 14.87s CPU 15.04s WALL ( 474 calls) s_psi : 0.61s CPU 0.59s WALL ( 474 calls) g_psi : 0.04s CPU 0.05s WALL ( 354 calls) cdiaghg : 1.96s CPU 1.95s WALL ( 450 calls) cegterg:over : 0.70s CPU 0.70s WALL ( 354 calls) cegterg:upda : 0.75s CPU 0.74s WALL ( 354 calls) cegterg:last : 0.22s CPU 0.23s WALL ( 108 calls) cdiaghg:chol : 0.17s CPU 0.13s WALL ( 450 calls) cdiaghg:inve : 0.06s CPU 0.06s WALL ( 450 calls) cdiaghg:para : 0.11s CPU 0.12s WALL ( 900 calls) Called by h_psi: h_psi:vloc : 13.53s CPU 13.62s WALL ( 474 calls) h_psi:vnl : 1.27s CPU 1.32s WALL ( 474 calls) add_vuspsi : 0.55s CPU 0.61s WALL ( 474 calls) General routines calbec : 0.94s CPU 0.94s WALL ( 582 calls) fft : 0.13s CPU 0.12s WALL ( 173 calls) fftw : 15.19s CPU 15.24s WALL ( 61304 calls) Parallel routines fft_scatter : 4.57s CPU 4.61s WALL ( 61477 calls) PWSCF : 29.33s CPU 31.05s WALL This run was terminated on: 20:13:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=