Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 7:58:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 57 57 15 2444 2444 346 Max 58 58 16 2447 2447 351 Sum 4141 4141 1135 176031 176031 25101 bravais-lattice index = 14 lattice parameter (alat) = 13.7098 a.u. unit-cell volume = 1822.1268 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 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)= 13.709803 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 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 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 Cl 7.00 35.45300 Cl( 1.00) Se 6.00 78.96000 Se( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 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 [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 176031 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 630, 80) NL pseudopotentials 1.64 Mb ( 315, 342) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2446) G-vector shells 0.01 Mb ( 759) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.08 Mb ( 630, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.83 Mb ( 342, 2, 80) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 65.92351, renormalised to 66.00000 Starting wfc are 76 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 6.3 secs per-process dynamical memory: 106.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 15.7 secs total energy = -307.71217621 Ry Harris-Foulkes estimate = -308.26630997 Ry estimated scf accuracy < 0.71773773 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 3.5 total cpu time spent up to now is 25.5 secs total energy = -307.75432280 Ry Harris-Foulkes estimate = -308.44268282 Ry estimated scf accuracy < 1.60213280 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 2.8 total cpu time spent up to now is 33.9 secs total energy = -308.07703666 Ry Harris-Foulkes estimate = -308.08675202 Ry estimated scf accuracy < 0.02306290 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-05, avg # of iterations = 7.0 total cpu time spent up to now is 44.6 secs total energy = -308.08206998 Ry Harris-Foulkes estimate = -308.08212190 Ry estimated scf accuracy < 0.00060915 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-07, avg # of iterations = 6.6 total cpu time spent up to now is 55.6 secs total energy = -308.08224647 Ry Harris-Foulkes estimate = -308.08222769 Ry estimated scf accuracy < 0.00002053 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-08, avg # of iterations = 3.5 total cpu time spent up to now is 65.8 secs total energy = -308.08225472 Ry Harris-Foulkes estimate = -308.08225423 Ry estimated scf accuracy < 0.00000043 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-10, avg # of iterations = 4.0 total cpu time spent up to now is 76.3 secs total energy = -308.08225505 Ry Harris-Foulkes estimate = -308.08225502 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-11, avg # of iterations = 3.3 total cpu time spent up to now is 86.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22123 PWs) bands (ev): -15.0940 -15.0940 -15.0418 -15.0418 -13.1027 -13.1027 -10.9336 -10.9336 -10.9224 -10.9224 -10.9224 -10.9224 -10.5093 -10.5093 -10.5093 -10.5093 -8.6294 -8.6294 -4.0519 -4.0519 -3.9211 -3.9211 -2.7931 -2.7931 -2.7931 -2.7931 -2.7070 -2.7070 -2.7070 -2.7070 -2.1024 -2.1024 -1.7521 -1.7521 -1.7521 -1.7521 0.7228 0.7228 0.9189 0.9189 0.9189 0.9189 1.2531 1.2531 1.2531 1.2531 1.5521 1.5521 1.5521 1.5521 1.6131 1.6131 1.7219 1.7219 1.7441 1.7441 1.9558 1.9558 1.9558 1.9558 2.2258 2.2258 2.2888 2.2888 2.2888 2.2888 5.4685 5.4685 5.7394 5.7394 5.7394 5.7394 8.6935 8.6935 8.6935 8.6935 8.7773 8.7773 9.9212 9.9215 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 22049 PWs) bands (ev): -15.0824 -15.0824 -15.0461 -15.0461 -13.1060 -13.1060 -10.9735 -10.9735 -10.9132 -10.9132 -10.9059 -10.9059 -10.5329 -10.5329 -10.5327 -10.5327 -8.5821 -8.5821 -3.9852 -3.9852 -3.8895 -3.8895 -2.7160 -2.7160 -2.6456 -2.6456 -2.6345 -2.6345 -2.5991 -2.5991 -2.1319 -2.1319 -1.8483 -1.8483 -1.7655 -1.7655 0.6221 0.6221 0.8016 0.8016 0.8689 0.8689 1.0947 1.0947 1.1080 1.1080 1.4022 1.4022 1.4380 1.4380 1.4627 1.4627 1.6470 1.6470 1.8096 1.8096 1.9322 1.9322 2.0576 2.0576 2.1616 2.1616 2.1629 2.1629 2.1913 2.1913 5.3861 5.3861 5.8423 5.8423 5.9857 5.9857 9.1021 9.1021 9.1117 9.1117 9.3107 9.3107 9.9036 9.9037 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 21962 PWs) bands (ev): -15.0617 -15.0617 -15.0596 -15.0596 -13.1094 -13.1094 -11.0186 -11.0186 -10.8949 -10.8949 -10.8871 -10.8871 -10.5586 -10.5586 -10.5583 -10.5583 -8.5362 -8.5362 -3.8888 -3.8888 -3.8873 -3.8873 -2.5986 -2.5986 -2.5917 -2.5917 -2.4902 -2.4902 -2.4218 -2.4218 -2.2434 -2.2434 -1.8972 -1.8972 -1.7824 -1.7824 0.3987 0.3987 0.7820 0.7820 0.7988 0.7988 0.9388 0.9388 0.9601 0.9601 1.1253 1.1253 1.3328 1.3328 1.3394 1.3394 1.7460 1.7460 1.7861 1.7861 1.8937 1.8937 1.9844 1.9844 2.0610 2.0610 2.0793 2.0793 2.3797 2.3797 5.1658 5.1658 6.0488 6.0488 6.2162 6.2162 9.6825 9.6826 9.7113 9.7113 9.9311 9.9311 10.0203 10.0205 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 22049 PWs) bands (ev): -15.0824 -15.0824 -15.0461 -15.0461 -13.1060 -13.1060 -10.9735 -10.9735 -10.9131 -10.9131 -10.9059 -10.9059 -10.5329 -10.5329 -10.5327 -10.5327 -8.5821 -8.5821 -3.9852 -3.9852 -3.8895 -3.8895 -2.7160 -2.7160 -2.6456 -2.6456 -2.6345 -2.6345 -2.5991 -2.5991 -2.1319 -2.1319 -1.8483 -1.8483 -1.7655 -1.7655 0.6221 0.6221 0.8016 0.8016 0.8689 0.8689 1.0947 1.0947 1.1080 1.1080 1.4022 1.4022 1.4380 1.4380 1.4627 1.4627 1.6470 1.6470 1.8096 1.8096 1.9322 1.9322 2.0576 2.0576 2.1616 2.1616 2.1629 2.1629 2.1913 2.1913 5.3860 5.3860 5.8423 5.8423 5.9858 5.9858 9.1021 9.1021 9.1117 9.1117 9.3107 9.3107 9.9036 9.9038 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 22068 PWs) bands (ev): -15.0798 -15.0798 -15.0463 -15.0463 -13.1073 -13.1073 -10.9401 -10.9401 -10.9308 -10.9308 -10.9263 -10.9263 -10.5753 -10.5753 -10.5061 -10.5061 -8.5661 -8.5661 -3.9659 -3.9659 -3.8748 -3.8748 -2.6787 -2.6787 -2.6157 -2.6157 -2.5902 -2.5902 -2.5671 -2.5671 -2.1123 -2.1123 -1.8437 -1.8437 -1.8408 -1.8408 0.5385 0.5385 0.8204 0.8204 0.8334 0.8334 0.9061 0.9061 1.2466 1.2466 1.4014 1.4014 1.4526 1.4526 1.5011 1.5011 1.5387 1.5387 1.7386 1.7386 1.8308 1.8308 1.9778 1.9778 2.0392 2.0392 2.2337 2.2337 2.2773 2.2773 5.5915 5.5915 5.8478 5.8478 5.8921 5.8921 9.2361 9.2361 9.2673 9.2673 9.6090 9.6091 9.8262 9.8262 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 22013 PWs) bands (ev): -15.0649 -15.0649 -15.0538 -15.0538 -13.1108 -13.1108 -10.9839 -10.9839 -10.9196 -10.9196 -10.9083 -10.9083 -10.5969 -10.5969 -10.5288 -10.5288 -8.5207 -8.5207 -3.8868 -3.8868 -3.8525 -3.8525 -2.5641 -2.5641 -2.5076 -2.5076 -2.4537 -2.4537 -2.4300 -2.4300 -2.1634 -2.1634 -1.9527 -1.9527 -1.8627 -1.8627 0.3799 0.3799 0.6543 0.6543 0.7385 0.7385 0.8231 0.8231 1.0637 1.0637 1.2864 1.2864 1.3598 1.3598 1.4025 1.4025 1.6236 1.6236 1.6408 1.6408 1.7481 1.7481 1.8601 1.8601 1.9311 1.9311 2.1567 2.1567 2.4818 2.4818 5.5064 5.5064 5.9603 5.9603 6.1165 6.1165 9.8590 9.8590 9.8910 9.8910 10.1608 10.1608 10.3301 10.3302 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 22016 PWs) bands (ev): -15.0690 -15.0690 -15.0522 -15.0522 -13.1095 -13.1095 -10.9848 -10.9848 -10.9331 -10.9331 -10.8907 -10.8907 -10.5583 -10.5583 -10.5507 -10.5507 -8.5362 -8.5362 -3.9105 -3.9105 -3.8631 -3.8631 -2.5990 -2.5990 -2.5466 -2.5466 -2.4999 -2.4999 -2.4850 -2.4850 -2.1604 -2.1604 -1.9425 -1.9425 -1.8110 -1.8110 0.5083 0.5083 0.6304 0.6304 0.8072 0.8072 0.9209 0.9209 0.9791 0.9791 1.3308 1.3308 1.3594 1.3594 1.4432 1.4432 1.6151 1.6151 1.6406 1.6406 1.8219 1.8219 1.9611 1.9611 2.0624 2.0624 2.0780 2.0780 2.4001 2.4001 5.4637 5.4637 5.8592 5.8592 6.1577 6.1577 9.5250 9.5251 9.9020 9.9020 9.9768 9.9769 10.0982 10.0982 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 21962 PWs) bands (ev): -15.0617 -15.0617 -15.0596 -15.0596 -13.1094 -13.1094 -11.0186 -11.0186 -10.8949 -10.8949 -10.8871 -10.8871 -10.5586 -10.5586 -10.5583 -10.5583 -8.5362 -8.5362 -3.8888 -3.8888 -3.8873 -3.8873 -2.5986 -2.5986 -2.5917 -2.5917 -2.4902 -2.4902 -2.4218 -2.4218 -2.2434 -2.2434 -1.8972 -1.8972 -1.7824 -1.7824 0.3987 0.3987 0.7820 0.7820 0.7988 0.7988 0.9388 0.9388 0.9601 0.9601 1.1253 1.1253 1.3328 1.3328 1.3394 1.3394 1.7460 1.7460 1.7861 1.7861 1.8937 1.8937 1.9844 1.9844 2.0610 2.0610 2.0793 2.0793 2.3797 2.3797 5.1658 5.1658 6.0488 6.0488 6.2162 6.2162 9.6826 9.6826 9.7112 9.7113 9.9311 9.9311 10.0203 10.0205 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 22013 PWs) bands (ev): -15.0649 -15.0649 -15.0538 -15.0538 -13.1108 -13.1108 -10.9839 -10.9839 -10.9196 -10.9196 -10.9083 -10.9083 -10.5970 -10.5970 -10.5288 -10.5288 -8.5207 -8.5207 -3.8868 -3.8868 -3.8525 -3.8525 -2.5641 -2.5641 -2.5076 -2.5076 -2.4537 -2.4537 -2.4300 -2.4300 -2.1635 -2.1635 -1.9527 -1.9527 -1.8627 -1.8627 0.3799 0.3799 0.6543 0.6543 0.7385 0.7385 0.8231 0.8231 1.0637 1.0637 1.2864 1.2864 1.3598 1.3598 1.4025 1.4025 1.6236 1.6236 1.6408 1.6408 1.7481 1.7481 1.8601 1.8601 1.9311 1.9311 2.1567 2.1567 2.4818 2.4818 5.5064 5.5064 5.9603 5.9603 6.1165 6.1165 9.8590 9.8590 9.8910 9.8910 10.1608 10.1608 10.3301 10.3302 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 22020 PWs) bands (ev): -15.0654 -15.0654 -15.0508 -15.0508 -13.1123 -13.1123 -10.9465 -10.9465 -10.9392 -10.9392 -10.9203 -10.9203 -10.6491 -10.6491 -10.5028 -10.5028 -8.5044 -8.5044 -3.8765 -3.8765 -3.8282 -3.8282 -2.5544 -2.5544 -2.4228 -2.4228 -2.3978 -2.3978 -2.3940 -2.3940 -2.1193 -2.1193 -1.9925 -1.9925 -1.9284 -1.9284 0.2075 0.2075 0.4998 0.4998 0.8115 0.8115 0.8567 0.8567 1.1447 1.1447 1.2427 1.2427 1.3532 1.3532 1.4786 1.4786 1.4991 1.4991 1.6571 1.6571 1.6756 1.6756 1.7096 1.7096 1.7903 1.7903 2.2450 2.2450 2.5495 2.5495 5.7009 5.7009 5.9436 5.9436 6.0749 6.0749 9.9990 9.9991 10.0006 10.0006 10.3283 10.3283 10.4005 10.4005 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 22013 PWs) bands (ev): -15.0649 -15.0649 -15.0538 -15.0538 -13.1108 -13.1108 -10.9839 -10.9839 -10.9196 -10.9196 -10.9083 -10.9083 -10.5969 -10.5969 -10.5288 -10.5288 -8.5207 -8.5207 -3.8868 -3.8868 -3.8525 -3.8525 -2.5641 -2.5641 -2.5076 -2.5076 -2.4537 -2.4537 -2.4300 -2.4300 -2.1635 -2.1635 -1.9527 -1.9527 -1.8627 -1.8627 0.3799 0.3799 0.6543 0.6543 0.7385 0.7385 0.8231 0.8231 1.0637 1.0637 1.2864 1.2864 1.3598 1.3598 1.4025 1.4025 1.6236 1.6236 1.6408 1.6408 1.7481 1.7481 1.8601 1.8601 1.9311 1.9311 2.1567 2.1567 2.4818 2.4818 5.5064 5.5064 5.9603 5.9603 6.1165 6.1165 9.8590 9.8590 9.8910 9.8910 10.1608 10.1608 10.3301 10.3301 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 22016 PWs) bands (ev): -15.0690 -15.0690 -15.0522 -15.0522 -13.1095 -13.1095 -10.9848 -10.9848 -10.9331 -10.9331 -10.8907 -10.8907 -10.5583 -10.5583 -10.5507 -10.5507 -8.5362 -8.5362 -3.9105 -3.9105 -3.8631 -3.8631 -2.5990 -2.5990 -2.5466 -2.5466 -2.4999 -2.4999 -2.4850 -2.4850 -2.1604 -2.1604 -1.9425 -1.9425 -1.8110 -1.8110 0.5083 0.5083 0.6304 0.6304 0.8072 0.8072 0.9209 0.9209 0.9791 0.9791 1.3308 1.3308 1.3594 1.3594 1.4432 1.4432 1.6151 1.6151 1.6406 1.6406 1.8219 1.8219 1.9611 1.9611 2.0624 2.0624 2.0780 2.0780 2.4001 2.4001 5.4637 5.4637 5.8592 5.8592 6.1577 6.1577 9.5251 9.5251 9.9020 9.9020 9.9768 9.9769 10.0982 10.0982 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 22000 PWs) bands (ev): -15.0581 -15.0581 -15.0581 -15.0581 -13.1120 -13.1120 -10.9599 -10.9599 -10.9346 -10.9346 -10.9281 -10.9281 -10.5951 -10.5951 -10.5392 -10.5392 -8.5058 -8.5058 -3.8570 -3.8570 -3.8466 -3.8466 -2.4897 -2.4897 -2.4746 -2.4746 -2.4213 -2.4213 -2.3961 -2.3961 -2.1190 -2.1190 -1.9816 -1.9816 -1.9496 -1.9496 0.4322 0.4322 0.4564 0.4564 0.7074 0.7074 0.8563 0.8563 0.9565 0.9565 1.3801 1.3801 1.4201 1.4201 1.4383 1.4383 1.4829 1.4829 1.5663 1.5663 1.6650 1.6650 1.7303 1.7303 2.0268 2.0268 2.0509 2.0509 2.5678 2.5678 5.6950 5.6950 5.9607 5.9607 6.0312 6.0312 10.1655 10.1655 10.1677 10.1677 10.6589 10.6594 10.6635 10.6637 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.2379 ev ! total energy = -308.08225506 Ry Harris-Foulkes estimate = -308.08225506 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -46.62764568 Ry hartree contribution = 50.28239814 Ry xc contribution = -84.05412556 Ry ewald contribution = -227.68288196 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2SeCl6.save init_run : 3.04s CPU 3.20s WALL ( 1 calls) electrons : 79.57s CPU 80.37s WALL ( 1 calls) Called by init_run: wfcinit : 2.36s CPU 2.41s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 68.08s CPU 68.68s WALL ( 8 calls) sum_band : 9.21s CPU 9.31s WALL ( 8 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.09s WALL ( 9 calls) newd : 2.31s CPU 2.34s WALL ( 9 calls) mix_rho : 0.04s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.23s WALL ( 221 calls) cegterg : 64.01s CPU 64.53s WALL ( 104 calls) Called by sum_band: sum_band:bec : 0.77s CPU 0.76s WALL ( 104 calls) addusdens : 0.29s CPU 0.31s WALL ( 8 calls) Called by *egterg: h_psi : 47.58s CPU 48.10s WALL ( 600 calls) s_psi : 2.22s CPU 2.20s WALL ( 600 calls) g_psi : 0.06s CPU 0.06s WALL ( 483 calls) cdiaghg : 10.51s CPU 10.56s WALL ( 587 calls) cegterg:over : 2.12s CPU 2.15s WALL ( 483 calls) cegterg:upda : 1.82s CPU 1.85s WALL ( 483 calls) cegterg:last : 0.54s CPU 0.52s WALL ( 104 calls) cdiaghg:chol : 0.47s CPU 0.47s WALL ( 587 calls) cdiaghg:inve : 0.34s CPU 0.32s WALL ( 587 calls) cdiaghg:para : 0.64s CPU 0.66s WALL ( 1174 calls) Called by h_psi: h_psi:vloc : 41.47s CPU 41.95s WALL ( 600 calls) h_psi:vnl : 6.04s CPU 6.07s WALL ( 600 calls) add_vuspsi : 3.27s CPU 3.34s WALL ( 600 calls) General routines calbec : 3.60s CPU 3.57s WALL ( 704 calls) fft : 0.16s CPU 0.15s WALL ( 167 calls) fftw : 46.48s CPU 46.86s WALL ( 116212 calls) Parallel routines fft_scatter : 22.59s CPU 22.78s WALL ( 116379 calls) PWSCF : 1m29.57s CPU 1m33.39s WALL This run was terminated on: 8: 0:27 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=