Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:43:26 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 45 11 2849 2849 391 Max 47 47 12 2855 2855 402 Sum 3253 3253 859 205367 205367 28759 bravais-lattice index = 14 lattice parameter (alat) = 12.1131 a.u. unit-cell volume = 2122.7334 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 12.113144 celldm(2)= 1.000000 celldm(3)= 1.379095 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 1.379095 ) 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 0.725113 ) 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cs 9.00 132.90550 Cs( 1.00) 24 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6895476 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6895476 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6895476 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6895476 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6895476 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6895476 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6895476 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6895476 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6895476 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6895476 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6895476 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6895476 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 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 0.2417044), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2417044), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2417044), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2417044), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2417044), wk = 0.1600000 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 = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 205367 G-vectors FFT dimensions: ( 72, 72, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 720, 58) NL pseudopotentials 1.74 Mb ( 360, 316) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2850) G-vector shells 0.01 Mb ( 1401) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.55 Mb ( 720, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.56 Mb ( 316, 2, 58) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 47.84718, renormalised to 48.00000 Starting wfc are 56 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.2 secs per-process dynamical memory: 69.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 8.3 secs total energy = -199.42899976 Ry Harris-Foulkes estimate = -200.38763487 Ry estimated scf accuracy < 1.21679967 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 4.4 total cpu time spent up to now is 13.9 secs total energy = -199.29539723 Ry Harris-Foulkes estimate = -200.47130779 Ry estimated scf accuracy < 2.89060548 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 3.0 total cpu time spent up to now is 18.7 secs total energy = -199.95814584 Ry Harris-Foulkes estimate = -199.99445166 Ry estimated scf accuracy < 0.11038260 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 2.7 total cpu time spent up to now is 23.4 secs total energy = -199.96530404 Ry Harris-Foulkes estimate = -199.96935937 Ry estimated scf accuracy < 0.00892495 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 9.1 total cpu time spent up to now is 30.3 secs total energy = -199.96805181 Ry Harris-Foulkes estimate = -199.96944362 Ry estimated scf accuracy < 0.00397611 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-06, avg # of iterations = 3.0 total cpu time spent up to now is 34.8 secs total energy = -199.96838231 Ry Harris-Foulkes estimate = -199.96846058 Ry estimated scf accuracy < 0.00022384 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-07, avg # of iterations = 5.7 total cpu time spent up to now is 40.3 secs total energy = -199.96842333 Ry Harris-Foulkes estimate = -199.96842771 Ry estimated scf accuracy < 0.00000946 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 3.8 total cpu time spent up to now is 46.3 secs total energy = -199.96842854 Ry Harris-Foulkes estimate = -199.96842852 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-10, avg # of iterations = 3.9 total cpu time spent up to now is 52.4 secs total energy = -199.96842861 Ry Harris-Foulkes estimate = -199.96842864 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 3.4 total cpu time spent up to now is 56.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25715 PWs) bands (ev): -17.8538 -17.8538 -17.8068 -17.8068 -17.0150 -17.0150 -17.0111 -17.0111 -6.6765 -6.6765 -6.5634 -6.5634 -6.1273 -6.1273 -6.1075 -6.1075 -5.8132 -5.8132 -5.7264 -5.7264 -5.2669 -5.2669 -5.1828 -5.1828 -5.0286 -5.0286 -5.0228 -5.0228 -4.3998 -4.3998 -4.3599 -4.3599 -4.2539 -4.2539 -4.2204 -4.2204 2.9776 2.9776 3.0268 3.0268 3.1565 3.1565 3.2283 3.2283 3.3002 3.3002 3.5731 3.5731 4.9190 4.9190 5.8857 5.8857 6.3465 6.3468 6.3613 6.7835 6.7835 6.8819 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2417 ( 25626 PWs) bands (ev): -17.8422 -17.8422 -17.8187 -17.8187 -17.0139 -17.0139 -17.0120 -17.0120 -6.6373 -6.6373 -6.5808 -6.5808 -6.1375 -6.1375 -6.1298 -6.1298 -5.7791 -5.7791 -5.7379 -5.7379 -5.2224 -5.2224 -5.1472 -5.1472 -5.1030 -5.1030 -5.0680 -5.0680 -4.3574 -4.3574 -4.3201 -4.3201 -4.2852 -4.2852 -4.2512 -4.2512 3.0353 3.0353 3.0909 3.0909 3.1425 3.1425 3.1581 3.1581 3.2264 3.2264 3.3115 3.3115 5.5011 5.5011 6.5230 6.5237 6.6192 6.6193 6.6229 6.6654 6.6654 6.8879 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 25640 PWs) bands (ev): -17.8517 -17.8517 -17.8066 -17.8066 -17.0150 -17.0150 -17.0129 -17.0129 -6.6824 -6.6824 -6.5623 -6.5623 -6.1922 -6.1922 -6.1756 -6.1756 -5.7875 -5.7875 -5.7028 -5.7028 -5.2767 -5.2767 -5.1476 -5.1476 -5.0335 -5.0335 -5.0184 -5.0184 -4.3609 -4.3609 -4.3109 -4.3109 -4.2588 -4.2588 -4.2212 -4.2212 3.0546 3.0546 3.0751 3.0751 3.1199 3.1199 3.2002 3.2002 3.3112 3.3112 3.4930 3.4930 5.4343 5.4343 6.0147 6.0147 6.4091 6.4091 6.5590 6.5590 6.7098 6.7098 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2417 ( 25649 PWs) bands (ev): -17.8406 -17.8406 -17.8180 -17.8180 -17.0144 -17.0144 -17.0134 -17.0134 -6.6417 -6.6417 -6.5817 -6.5817 -6.2012 -6.2012 -6.1930 -6.1930 -5.7569 -5.7569 -5.7155 -5.7155 -5.2327 -5.2327 -5.1412 -5.1412 -5.0796 -5.0796 -5.0550 -5.0550 -4.3415 -4.3415 -4.2983 -4.2983 -4.2681 -4.2681 -4.2315 -4.2315 3.0026 3.0026 3.0251 3.0251 3.1410 3.1410 3.2456 3.2456 3.2684 3.2684 3.3751 3.3751 5.8792 5.8792 6.4200 6.4200 6.5808 6.5808 6.7352 6.7352 6.9434 6.9436 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 25650 PWs) bands (ev): -17.8483 -17.8483 -17.8063 -17.8063 -17.0165 -17.0165 -17.0143 -17.0143 -6.6904 -6.6904 -6.5722 -6.5722 -6.2733 -6.2733 -6.2557 -6.2557 -5.7595 -5.7595 -5.6937 -5.6937 -5.2965 -5.2965 -5.1231 -5.1231 -4.9994 -4.9994 -4.9864 -4.9864 -4.3465 -4.3465 -4.2651 -4.2651 -4.2450 -4.2450 -4.1963 -4.1963 2.9331 2.9331 3.1910 3.1910 3.2456 3.2456 3.2947 3.2947 3.3621 3.3621 3.3939 3.3939 5.7580 5.7580 6.4854 6.4854 6.5617 6.5617 6.7681 6.7681 6.8123 6.8123 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2417 ( 25656 PWs) bands (ev): -17.8379 -17.8379 -17.8169 -17.8169 -17.0159 -17.0159 -17.0148 -17.0148 -6.6504 -6.6504 -6.5917 -6.5917 -6.2815 -6.2815 -6.2702 -6.2702 -5.7333 -5.7333 -5.7011 -5.7011 -5.2471 -5.2471 -5.1373 -5.1373 -5.0414 -5.0414 -5.0199 -5.0199 -4.3199 -4.3199 -4.2754 -4.2754 -4.2344 -4.2344 -4.2069 -4.2069 2.9584 2.9584 3.0466 3.0466 3.2748 3.2748 3.3031 3.3031 3.3228 3.3228 3.3529 3.3529 6.2539 6.2539 6.6973 6.6973 6.7744 6.7744 6.8655 6.8655 7.0019 7.0019 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 25663 PWs) bands (ev): -17.8489 -17.8489 -17.8063 -17.8063 -17.0152 -17.0152 -17.0150 -17.0150 -6.6858 -6.6858 -6.5736 -6.5736 -6.3026 -6.3026 -6.1855 -6.1855 -5.8100 -5.8100 -5.6643 -5.6643 -5.2788 -5.2788 -5.1218 -5.1218 -5.0165 -5.0165 -4.9993 -4.9993 -4.3227 -4.3227 -4.2923 -4.2923 -4.2667 -4.2667 -4.1890 -4.1890 2.9638 2.9638 3.1599 3.1599 3.2318 3.2318 3.2719 3.2719 3.3452 3.3452 3.4100 3.4100 5.7719 5.7719 6.3325 6.3325 6.4195 6.4195 6.5742 6.5742 6.9368 6.9368 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2417 ( 25641 PWs) bands (ev): -17.8384 -17.8384 -17.8171 -17.8171 -17.0151 -17.0151 -17.0150 -17.0150 -6.6499 -6.6499 -6.5876 -6.5876 -6.3114 -6.3114 -6.2038 -6.2038 -5.7890 -5.7890 -5.6613 -5.6613 -5.2389 -5.2389 -5.1203 -5.1203 -5.0636 -5.0636 -5.0316 -5.0316 -4.3186 -4.3186 -4.3074 -4.3074 -4.2357 -4.2357 -4.1967 -4.1967 2.9763 2.9763 3.0428 3.0428 3.2232 3.2232 3.2531 3.2531 3.3510 3.3510 3.3749 3.3749 6.2602 6.2602 6.4837 6.4837 6.6243 6.6243 6.9130 6.9130 7.0332 7.0332 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 25622 PWs) bands (ev): -17.8472 -17.8472 -17.8062 -17.8062 -17.0165 -17.0165 -17.0151 -17.0151 -6.6835 -6.6835 -6.5905 -6.5905 -6.3613 -6.3613 -6.1760 -6.1760 -5.8459 -5.8459 -5.6422 -5.6422 -5.2707 -5.2707 -5.1141 -5.1141 -4.9940 -4.9940 -4.9806 -4.9806 -4.3402 -4.3402 -4.3033 -4.3033 -4.2290 -4.2290 -4.1656 -4.1656 3.0042 3.0042 3.0879 3.0879 3.2931 3.2931 3.3244 3.3244 3.3566 3.3566 3.4541 3.4541 5.6910 5.6910 6.3632 6.3632 6.5757 6.5757 6.7376 6.7376 6.9219 6.9219 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2417 ( 25638 PWs) bands (ev): -17.8370 -17.8370 -17.8165 -17.8165 -17.0162 -17.0162 -17.0154 -17.0154 -6.6585 -6.6585 -6.5923 -6.5923 -6.3693 -6.3693 -6.1995 -6.1995 -5.8216 -5.8216 -5.6322 -5.6322 -5.2355 -5.2355 -5.1080 -5.1080 -5.0481 -5.0481 -5.0193 -5.0193 -4.3303 -4.3303 -4.2943 -4.2943 -4.2268 -4.2268 -4.1686 -4.1686 3.0218 3.0218 3.0611 3.0611 3.2526 3.2526 3.2663 3.2663 3.3340 3.3340 3.4128 3.4128 6.1731 6.1731 6.6463 6.6463 6.9066 6.9066 6.9512 6.9512 7.1307 7.1308 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0281 ev ! total energy = -199.96842862 Ry Harris-Foulkes estimate = -199.96842862 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -37.54542213 Ry hartree contribution = 31.71791988 Ry xc contribution = -35.17312474 Ry ewald contribution = -158.96780163 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Cs2S.save init_run : 1.82s CPU 1.92s WALL ( 1 calls) electrons : 53.40s CPU 53.79s WALL ( 1 calls) Called by init_run: wfcinit : 1.16s CPU 1.20s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 43.51s CPU 43.80s WALL ( 10 calls) sum_band : 5.68s CPU 5.74s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 4.39s CPU 4.41s WALL ( 11 calls) mix_rho : 0.05s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.23s WALL ( 210 calls) cegterg : 38.26s CPU 38.54s WALL ( 100 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.25s WALL ( 100 calls) addusdens : 0.41s CPU 0.42s WALL ( 10 calls) Called by *egterg: h_psi : 27.32s CPU 27.48s WALL ( 551 calls) s_psi : 1.13s CPU 1.21s WALL ( 551 calls) g_psi : 0.06s CPU 0.05s WALL ( 441 calls) cdiaghg : 7.19s CPU 7.19s WALL ( 541 calls) cegterg:over : 1.24s CPU 1.24s WALL ( 441 calls) cegterg:upda : 1.23s CPU 1.23s WALL ( 441 calls) cegterg:last : 0.31s CPU 0.33s WALL ( 100 calls) cdiaghg:chol : 0.32s CPU 0.32s WALL ( 541 calls) cdiaghg:inve : 0.21s CPU 0.18s WALL ( 541 calls) cdiaghg:para : 0.44s CPU 0.44s WALL ( 1082 calls) Called by h_psi: h_psi:vloc : 22.93s CPU 23.15s WALL ( 551 calls) h_psi:vnl : 4.30s CPU 4.25s WALL ( 551 calls) add_vuspsi : 2.44s CPU 2.43s WALL ( 551 calls) General routines calbec : 2.48s CPU 2.41s WALL ( 651 calls) fft : 0.15s CPU 0.16s WALL ( 205 calls) fftw : 25.84s CPU 26.14s WALL ( 77080 calls) Parallel routines fft_scatter : 13.87s CPU 13.98s WALL ( 77285 calls) PWSCF : 0m58.93s CPU 1m 0.23s WALL This run was terminated on: 14:44:27 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=