Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:37 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 35 34 9 2195 2114 297 Max 36 35 10 2206 2141 308 Sum 2561 2501 673 158333 153071 21679 bravais-lattice index = 14 lattice parameter (alat) = 9.9148 a.u. unit-cell volume = 1584.2225 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 9.914825 celldm(2)= 1.000000 celldm(3)= 1.625403 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 1.625403 ) 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 0.615232 ) PseudoPot. # 1 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Ag 11.00 107.86820 Ag( 1.00) C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8127013 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8127013 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8127013 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8127013 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8127013 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8127013 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8127013 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8127013 ) 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 0.2050774), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2050774), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2050774), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2050774), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.2050774), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2050774), 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: 158333 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 153071 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 542, 68) NL pseudopotentials 1.03 Mb ( 271, 248) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2202) G-vector shells 0.01 Mb ( 1078) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.25 Mb ( 542, 272) Each subspace H/S matrix 0.03 Mb ( 45, 45) Each matrix 0.51 Mb ( 248, 2, 68) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 55.92266, renormalised to 56.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 80.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 11.4 secs total energy = -296.15229457 Ry Harris-Foulkes estimate = -297.69210382 Ry estimated scf accuracy < 1.98050119 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-03, avg # of iterations = 5.4 total cpu time spent up to now is 17.6 secs total energy = -296.51042234 Ry Harris-Foulkes estimate = -297.42783878 Ry estimated scf accuracy < 1.75703663 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-03, avg # of iterations = 3.1 total cpu time spent up to now is 22.2 secs total energy = -296.95364824 Ry Harris-Foulkes estimate = -296.98746757 Ry estimated scf accuracy < 0.07596456 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 6.7 total cpu time spent up to now is 28.0 secs total energy = -296.96951538 Ry Harris-Foulkes estimate = -296.97502660 Ry estimated scf accuracy < 0.01266849 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 3.5 total cpu time spent up to now is 32.8 secs total energy = -296.97207984 Ry Harris-Foulkes estimate = -296.97203531 Ry estimated scf accuracy < 0.00021228 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-07, avg # of iterations = 6.1 total cpu time spent up to now is 39.0 secs total energy = -296.97212002 Ry Harris-Foulkes estimate = -296.97213558 Ry estimated scf accuracy < 0.00003572 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-08, avg # of iterations = 2.3 total cpu time spent up to now is 43.3 secs total energy = -296.97212728 Ry Harris-Foulkes estimate = -296.97212720 Ry estimated scf accuracy < 0.00000064 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 49.7 secs total energy = -296.97212800 Ry Harris-Foulkes estimate = -296.97212799 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 2.8 total cpu time spent up to now is 54.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19081 PWs) bands (ev): -16.2462 -16.2462 -16.1765 -16.1765 -9.5312 -9.5312 -9.4582 -9.4582 -5.0215 -5.0215 -4.9490 -4.9490 -3.6926 -3.6926 -3.6241 -3.6241 -3.4286 -3.4286 -3.3694 -3.3694 -2.2358 -2.2358 -2.2161 -2.2161 -0.8387 -0.8387 -0.8260 -0.8260 -0.1536 -0.1536 -0.1484 -0.1484 -0.0968 -0.0968 -0.0827 -0.0827 0.3240 0.3240 0.3884 0.3884 0.6177 0.6177 0.6697 0.6697 1.1843 1.1843 1.4065 1.4065 1.4677 1.4677 1.5568 1.5568 1.5630 1.5630 2.4934 2.4934 7.0280 7.0280 7.4673 7.4673 7.5800 7.5800 8.3404 8.3404 8.5666 8.5666 8.9936 8.9936 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 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 0.2051 ( 19138 PWs) bands (ev): -16.2290 -16.2290 -16.1942 -16.1942 -9.5122 -9.5122 -9.4757 -9.4757 -4.9940 -4.9940 -4.9582 -4.9582 -3.6361 -3.6361 -3.5749 -3.5749 -3.4884 -3.4884 -3.4639 -3.4639 -2.2298 -2.2298 -2.2202 -2.2202 -0.8292 -0.8292 -0.8230 -0.8230 -0.1522 -0.1522 -0.1496 -0.1496 -0.0922 -0.0922 -0.0848 -0.0848 0.3408 0.3408 0.3731 0.3731 0.6307 0.6307 0.6570 0.6570 1.1915 1.1915 1.2862 1.2862 1.4320 1.4320 1.4579 1.4579 1.9509 1.9509 2.3286 2.3286 7.2388 7.2388 7.7122 7.7122 7.9234 7.9234 8.3221 8.3221 8.7113 8.7113 8.7430 8.7430 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 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 0.2000-0.0000 ( 19110 PWs) bands (ev): -16.2431 -16.2431 -16.1745 -16.1745 -9.5171 -9.5171 -9.4415 -9.4415 -5.0536 -5.0536 -4.9403 -4.9403 -3.7483 -3.7483 -3.6190 -3.6190 -3.4620 -3.4620 -3.3660 -3.3660 -2.8612 -2.8612 -2.2233 -2.2233 -0.8500 -0.8500 -0.3568 -0.3568 -0.2436 -0.2436 -0.1504 -0.1504 -0.0923 -0.0923 0.0668 0.0668 0.2562 0.2562 0.3772 0.3772 0.6161 0.6161 0.6718 0.6718 1.3497 1.3497 1.4224 1.4224 1.6954 1.6954 1.8200 1.8200 1.8587 1.8587 2.4609 2.4609 6.8739 6.8739 7.3086 7.3086 7.6137 7.6137 7.7063 7.7063 8.1564 8.1564 8.7417 8.7417 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 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 0.2000 0.2051 ( 19124 PWs) bands (ev): -16.2262 -16.2262 -16.1919 -16.1919 -9.5069 -9.5069 -9.4502 -9.4502 -5.0235 -5.0235 -4.9508 -4.9508 -3.6872 -3.6872 -3.5968 -3.5968 -3.4917 -3.4917 -3.4716 -3.4716 -2.8583 -2.8583 -2.2226 -2.2226 -0.8438 -0.8438 -0.3577 -0.3577 -0.2434 -0.2434 -0.1504 -0.1504 -0.0904 -0.0904 0.0668 0.0668 0.2716 0.2716 0.3638 0.3638 0.6300 0.6300 0.6585 0.6585 1.3532 1.3532 1.3981 1.3981 1.6755 1.6755 1.8250 1.8250 2.0038 2.0038 2.3294 2.3294 7.1468 7.1468 7.5339 7.5339 7.6689 7.6689 7.8136 7.8136 8.1373 8.1373 8.6496 8.6496 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 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 0.4000-0.0000 ( 19154 PWs) bands (ev): -16.2381 -16.2381 -16.1713 -16.1713 -9.5186 -9.5186 -9.3871 -9.3871 -5.0936 -5.0936 -4.9374 -4.9374 -3.8128 -3.8128 -3.7444 -3.7444 -3.4970 -3.4970 -3.4314 -3.4314 -3.2737 -3.2737 -2.2196 -2.2196 -0.8725 -0.8725 -0.5677 -0.5677 -0.4450 -0.4450 -0.1489 -0.1489 -0.0954 -0.0954 0.2159 0.2159 0.3739 0.3739 0.6154 0.6154 0.6701 0.6701 1.1817 1.1817 1.3685 1.3685 1.5956 1.5956 1.7776 1.7776 2.3300 2.3300 2.3963 2.3963 2.4511 2.4511 6.3873 6.3873 6.7128 6.7128 6.7422 6.7422 7.8893 7.8893 8.0562 8.0562 8.5413 8.5413 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 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 0.4000 0.2051 ( 19166 PWs) bands (ev): -16.2217 -16.2217 -16.1882 -16.1882 -9.5178 -9.5178 -9.3866 -9.3866 -5.0662 -5.0662 -4.9432 -4.9432 -3.8243 -3.8243 -3.6649 -3.6649 -3.4966 -3.4966 -3.4773 -3.4773 -3.3496 -3.3496 -2.2193 -2.2193 -0.8714 -0.8714 -0.5671 -0.5671 -0.4456 -0.4456 -0.1505 -0.1505 -0.0946 -0.0946 0.2294 0.2294 0.3615 0.3615 0.6280 0.6280 0.6571 0.6571 1.1904 1.1904 1.4318 1.4318 1.5759 1.5759 1.8085 1.8085 2.2061 2.2061 2.3940 2.3940 2.4805 2.4805 6.6021 6.6021 6.7038 6.7038 6.9004 6.9004 8.0158 8.0158 8.1993 8.1993 8.4369 8.4369 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 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 = 0.2000 0.2000-0.0000 ( 19130 PWs) bands (ev): -16.2401 -16.2401 -16.1726 -16.1726 -9.4871 -9.4871 -9.4405 -9.4405 -5.0837 -5.0837 -4.9308 -4.9308 -3.7898 -3.7898 -3.6090 -3.6090 -3.5023 -3.5023 -3.3569 -3.3569 -2.8841 -2.8841 -2.8678 -2.8678 -0.3659 -0.3659 -0.3495 -0.3495 -0.2502 -0.2502 -0.2167 -0.2167 0.0317 0.0317 0.0942 0.0942 0.2368 0.2368 0.3269 0.3269 0.6171 0.6171 0.6760 0.6760 1.5425 1.5425 1.7642 1.7642 1.8199 1.8199 1.9532 1.9532 1.9592 1.9592 2.4325 2.4325 6.5892 6.5892 6.9791 6.9791 7.0673 7.0673 7.7437 7.7437 8.5334 8.5334 8.5859 8.5859 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 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 = 0.2000 0.2000 0.2051 ( 19126 PWs) bands (ev): -16.2234 -16.2234 -16.1897 -16.1897 -9.4749 -9.4749 -9.4515 -9.4515 -5.0404 -5.0404 -4.9541 -4.9541 -3.7174 -3.7174 -3.5930 -3.5930 -3.5377 -3.5377 -3.4656 -3.4656 -2.8800 -2.8800 -2.8673 -2.8673 -0.3651 -0.3651 -0.3401 -0.3401 -0.2498 -0.2498 -0.2227 -0.2227 0.0487 0.0487 0.0800 0.0800 0.2602 0.2602 0.3051 0.3051 0.6317 0.6317 0.6615 0.6615 1.6064 1.6064 1.7244 1.7244 1.8286 1.8286 1.9143 1.9143 2.0757 2.0757 2.3005 2.3005 6.8550 6.8550 6.9815 6.9815 7.1632 7.1632 7.7579 7.7579 8.4268 8.4268 8.5278 8.5279 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 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 = 0.2000 0.4000-0.0000 ( 19130 PWs) bands (ev): -16.2352 -16.2352 -16.1694 -16.1694 -9.4789 -9.4789 -9.3956 -9.3956 -5.1240 -5.1240 -4.9223 -4.9223 -3.8487 -3.8487 -3.7035 -3.7035 -3.5495 -3.5495 -3.4343 -3.4343 -3.2891 -3.2891 -2.9018 -2.9018 -0.5523 -0.5523 -0.4376 -0.4376 -0.3416 -0.3416 -0.2277 -0.2277 0.0533 0.0533 0.2168 0.2168 0.3073 0.3073 0.6181 0.6181 0.6769 0.6769 1.1938 1.1938 1.6455 1.6455 1.8625 1.8625 1.9543 1.9543 2.3018 2.3018 2.4364 2.4364 2.4911 2.4911 6.0148 6.0148 6.2727 6.2727 6.4511 6.4511 8.0325 8.0325 8.3593 8.3593 8.4515 8.4515 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 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 = 0.2000 0.4000 0.2051 ( 19157 PWs) bands (ev): -16.2190 -16.2190 -16.1860 -16.1860 -9.4780 -9.4780 -9.3955 -9.3955 -5.0733 -5.0733 -4.9528 -4.9528 -3.8062 -3.8062 -3.6692 -3.6692 -3.5414 -3.5414 -3.4834 -3.4834 -3.3824 -3.3824 -2.9013 -2.9013 -0.5487 -0.5487 -0.4440 -0.4440 -0.3311 -0.3311 -0.2238 -0.2238 0.0547 0.0547 0.2346 0.2346 0.2936 0.2936 0.6334 0.6334 0.6635 0.6635 1.1954 1.1954 1.7286 1.7286 1.8505 1.8505 1.9786 1.9786 2.1811 2.1811 2.4186 2.4186 2.5026 2.5026 6.1940 6.1940 6.3869 6.3869 6.5202 6.5202 7.6139 7.6139 8.5189 8.5189 8.7661 8.7661 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 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 = 0.4000 0.4000-0.0000 ( 19176 PWs) bands (ev): -16.2304 -16.2304 -16.1662 -16.1662 -9.4146 -9.4146 -9.4064 -9.4064 -5.1659 -5.1659 -4.9017 -4.9017 -3.9025 -3.9025 -3.6354 -3.6354 -3.6170 -3.6170 -3.5387 -3.5387 -3.4667 -3.4667 -3.2982 -3.2982 -0.6106 -0.6106 -0.4760 -0.4760 -0.4065 -0.4065 -0.3930 -0.3930 0.2148 0.2148 0.2787 0.2787 0.6201 0.6201 0.6873 0.6873 1.0890 1.0890 1.2933 1.2933 1.7235 1.7235 2.0967 2.0967 2.2709 2.2709 2.5240 2.5240 2.5727 2.5727 2.6129 2.6129 5.4237 5.4237 5.7579 5.7579 5.7992 5.7992 8.0819 8.0819 8.3604 8.3604 8.6141 8.6141 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 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 = 0.4000 0.4000 0.2051 ( 19137 PWs) bands (ev): -16.2146 -16.2146 -16.1825 -16.1825 -9.4125 -9.4125 -9.4081 -9.4081 -5.0922 -5.0922 -4.9585 -4.9585 -3.8057 -3.8057 -3.6396 -3.6396 -3.6131 -3.6131 -3.5182 -3.5182 -3.4953 -3.4953 -3.4499 -3.4499 -0.5600 -0.5600 -0.4898 -0.4898 -0.4213 -0.4213 -0.3886 -0.3886 0.2337 0.2337 0.2657 0.2657 0.6388 0.6388 0.6724 0.6724 1.1437 1.1437 1.2492 1.2492 1.7824 1.7824 1.9657 1.9657 2.3552 2.3552 2.5227 2.5227 2.5428 2.5428 2.5626 2.5626 5.7358 5.7358 5.7900 5.7900 5.9863 5.9863 7.0642 7.0642 8.8926 8.8926 9.4027 9.4027 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 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 3.0041 ev ! total energy = -296.97212801 Ry Harris-Foulkes estimate = -296.97212801 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -126.63123895 Ry hartree contribution = 93.13029466 Ry xc contribution = -75.35736065 Ry ewald contribution = -188.11382307 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsAgC2.save init_run : 2.38s CPU 2.53s WALL ( 1 calls) electrons : 47.39s CPU 48.00s WALL ( 1 calls) Called by init_run: wfcinit : 1.54s CPU 1.60s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 39.93s CPU 40.44s WALL ( 9 calls) sum_band : 5.26s CPU 5.30s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 2.21s CPU 2.23s WALL ( 10 calls) mix_rho : 0.04s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.15s WALL ( 228 calls) cegterg : 37.32s CPU 37.75s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.31s CPU 0.32s WALL ( 108 calls) addusdens : 0.31s CPU 0.32s WALL ( 9 calls) Called by *egterg: h_psi : 26.38s CPU 26.72s WALL ( 555 calls) s_psi : 1.06s CPU 1.10s WALL ( 555 calls) g_psi : 0.04s CPU 0.05s WALL ( 435 calls) cdiaghg : 7.30s CPU 7.36s WALL ( 543 calls) cegterg:over : 1.44s CPU 1.46s WALL ( 435 calls) cegterg:upda : 1.22s CPU 1.22s WALL ( 435 calls) cegterg:last : 0.32s CPU 0.34s WALL ( 108 calls) cdiaghg:chol : 0.37s CPU 0.36s WALL ( 543 calls) cdiaghg:inve : 0.23s CPU 0.22s WALL ( 543 calls) cdiaghg:para : 0.41s CPU 0.42s WALL ( 1086 calls) Called by h_psi: h_psi:vloc : 22.74s CPU 23.11s WALL ( 555 calls) h_psi:vnl : 3.54s CPU 3.55s WALL ( 555 calls) add_vuspsi : 1.92s CPU 1.96s WALL ( 555 calls) General routines calbec : 2.10s CPU 2.09s WALL ( 663 calls) fft : 0.14s CPU 0.17s WALL ( 294 calls) ffts : 0.05s CPU 0.04s WALL ( 76 calls) fftw : 25.60s CPU 25.92s WALL ( 103884 calls) interpolate : 0.08s CPU 0.08s WALL ( 76 calls) Parallel routines fft_scatter : 13.84s CPU 13.94s WALL ( 104254 calls) PWSCF : 53.76s CPU 59.16s WALL This run was terminated on: 4:25:36 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=