Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9: 8:58 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 file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 118 69 18 5182 2321 326 Max 119 70 19 5185 2344 329 Sum 8521 4997 1353 373201 167887 23635 bravais-lattice index = 14 lattice parameter (alat) = 14.0138 a.u. unit-cell volume = 1736.5374 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 545.0000 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)= 14.013830 celldm(2)= 1.000000 celldm(3)= 0.630977 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 0.630977 ) 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 1.584844 ) 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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. # 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) Pd 18.00 106.42000 Pd( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 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 [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 ) ( 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 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 ) ( -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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3169687), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.6339374), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.3169687), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.6339374), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.3169687), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.6339374), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.1777778 Dense grid: 373201 G-vectors FFT dimensions: ( 108, 108, 72) Smooth grid: 167887 G-vectors FFT dimensions: ( 80, 80, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 592, 76) NL pseudopotentials 1.33 Mb ( 296, 294) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.04 Mb ( 5184) G-vector shells 0.02 Mb ( 2440) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.75 Mb ( 592, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.68 Mb ( 294, 2, 76) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 63.92321, renormalised to 64.00000 Starting wfc are 72 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 4.8 secs per-process dynamical memory: 124.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.28E-04, avg # of iterations = 2.2 total cpu time spent up to now is 13.8 secs total energy = -477.37694849 Ry Harris-Foulkes estimate = -477.62677471 Ry estimated scf accuracy < 0.36572038 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-04, avg # of iterations = 5.6 total cpu time spent up to now is 19.8 secs total energy = -477.35166531 Ry Harris-Foulkes estimate = -477.60288138 Ry estimated scf accuracy < 0.51360932 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-04, avg # of iterations = 2.7 total cpu time spent up to now is 24.7 secs total energy = -477.47808724 Ry Harris-Foulkes estimate = -477.53334891 Ry estimated scf accuracy < 0.15407336 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 2.0 total cpu time spent up to now is 28.9 secs total energy = -477.50312225 Ry Harris-Foulkes estimate = -477.50363030 Ry estimated scf accuracy < 0.00176462 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-06, avg # of iterations = 8.4 total cpu time spent up to now is 36.9 secs total energy = -477.50367048 Ry Harris-Foulkes estimate = -477.50372871 Ry estimated scf accuracy < 0.00015433 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-07, avg # of iterations = 3.0 total cpu time spent up to now is 41.8 secs total energy = -477.50370711 Ry Harris-Foulkes estimate = -477.50371868 Ry estimated scf accuracy < 0.00002633 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-08, avg # of iterations = 2.2 total cpu time spent up to now is 46.4 secs total energy = -477.50371397 Ry Harris-Foulkes estimate = -477.50371378 Ry estimated scf accuracy < 0.00000050 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-10, avg # of iterations = 4.0 total cpu time spent up to now is 52.6 secs total energy = -477.50371450 Ry Harris-Foulkes estimate = -477.50371446 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-11, avg # of iterations = 2.1 total cpu time spent up to now is 57.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20981 PWs) bands (ev): -80.7398 -80.7398 -49.5956 -49.5956 -45.3942 -45.3942 -44.7453 -44.7453 -15.9247 -15.9247 -15.8961 -15.8961 -11.5858 -11.5858 -11.2277 -11.2277 -11.2172 -11.2172 -11.1321 -11.1321 -4.7012 -4.7012 -4.6135 -4.6135 -3.3644 -3.3644 -3.2586 -3.2586 -3.2102 -3.2102 -3.0954 -3.0954 -1.6388 -1.6388 -1.5767 -1.5767 -1.1520 -1.1520 -0.0731 -0.0731 -0.0312 -0.0312 -0.0271 -0.0271 0.0379 0.0379 0.7823 0.7823 1.0951 1.0951 1.3361 1.3361 1.4334 1.4334 1.6785 1.6785 1.8591 1.8591 1.9728 1.9728 2.3879 2.3879 2.4851 2.4851 4.7145 4.7145 6.5359 6.5359 7.8263 7.8263 8.5974 8.5974 8.6064 8.6064 9.3874 9.3874 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 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 0.3170 ( 21009 PWs) bands (ev): -80.7398 -80.7398 -49.5956 -49.5956 -45.3942 -45.3942 -44.7453 -44.7453 -15.9107 -15.9107 -15.8874 -15.8874 -11.6063 -11.6063 -11.2160 -11.2160 -11.2046 -11.2046 -11.1263 -11.1263 -4.7069 -4.7069 -4.6860 -4.6860 -3.3422 -3.3422 -3.3134 -3.3134 -3.3048 -3.3048 -3.2585 -3.2585 -1.6034 -1.6034 -1.5712 -1.5712 -0.9164 -0.9164 -0.1308 -0.1308 -0.1080 -0.1080 0.0466 0.0466 0.0820 0.0820 0.5133 0.5133 0.9603 0.9603 1.2560 1.2560 1.3530 1.3530 1.6958 1.6958 1.9881 1.9881 2.0841 2.0841 2.4285 2.4285 2.4975 2.4975 4.7198 4.7198 6.9329 6.9329 7.8298 7.8298 8.5057 8.5057 9.0896 9.0896 9.7445 9.7950 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 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 0.6339 ( 20905 PWs) bands (ev): -80.7398 -80.7398 -49.5956 -49.5956 -45.3941 -45.3941 -44.7453 -44.7453 -15.8878 -15.8878 -15.8733 -15.8733 -11.6400 -11.6400 -11.1968 -11.1968 -11.1839 -11.1839 -11.1169 -11.1169 -4.8578 -4.8578 -4.6618 -4.6618 -3.6400 -3.6400 -3.4596 -3.4596 -3.2578 -3.2578 -3.2052 -3.2052 -1.5635 -1.5635 -1.5462 -1.5462 -0.6392 -0.6392 -0.2528 -0.2528 -0.2376 -0.2376 0.1348 0.1348 0.1560 0.1560 0.1621 0.1621 0.7583 0.7583 1.1457 1.1457 1.2386 1.2386 1.7243 1.7243 2.1652 2.1652 2.2736 2.2736 2.5155 2.5155 2.5230 2.5230 4.7284 4.7284 6.9981 6.9981 7.9120 7.9120 9.0822 9.0822 9.2046 9.2046 9.2273 9.2273 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 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 0.3333-0.0000 ( 20988 PWs) bands (ev): -80.7398 -80.7398 -49.5956 -49.5956 -45.3942 -45.3942 -44.7453 -44.7453 -15.9173 -15.9173 -15.9030 -15.9030 -11.5945 -11.5945 -11.2171 -11.2171 -11.2009 -11.2009 -11.1523 -11.1523 -4.6830 -4.6830 -4.6388 -4.6388 -3.3411 -3.3411 -3.2680 -3.2680 -3.2175 -3.2175 -3.1410 -3.1410 -1.5980 -1.5980 -1.5425 -1.5425 -0.9651 -0.9651 -0.1688 -0.1688 0.0141 0.0141 0.0402 0.0402 0.1215 0.1215 0.6554 0.6554 0.9551 0.9551 1.0435 1.0435 1.3798 1.3798 1.6323 1.6323 1.8978 1.8978 2.1136 2.1136 2.4192 2.4192 2.5204 2.5204 4.5729 4.5729 7.0838 7.0838 8.2386 8.2386 8.3780 8.3780 8.8678 8.8678 8.9454 8.9454 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 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 0.3333 0.3170 ( 20998 PWs) bands (ev): -80.7398 -80.7398 -49.5956 -49.5956 -45.3942 -45.3942 -44.7453 -44.7453 -15.9048 -15.9048 -15.8931 -15.8931 -11.6024 -11.6024 -11.2183 -11.2183 -11.1908 -11.1908 -11.1451 -11.1451 -4.7076 -4.7076 -4.6897 -4.6897 -3.3918 -3.3918 -3.3460 -3.3460 -3.2468 -3.2468 -3.2114 -3.2114 -1.6081 -1.6081 -1.5127 -1.5127 -0.8987 -0.8987 -0.2236 -0.2236 -0.0338 -0.0338 0.0732 0.0732 0.0999 0.0999 0.5226 0.5226 0.9692 0.9692 1.0574 1.0574 1.3253 1.3253 1.6112 1.6112 2.0050 2.0050 2.1743 2.1743 2.4349 2.4349 2.5104 2.5104 4.5757 4.5757 7.4221 7.4221 8.0373 8.0373 8.7946 8.7946 9.0510 9.0510 9.2042 9.2043 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 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 0.3333 0.6339 ( 20946 PWs) bands (ev): -80.7398 -80.7398 -49.5956 -49.5956 -45.3942 -45.3942 -44.7453 -44.7453 -15.8842 -15.8842 -15.8769 -15.8769 -11.6162 -11.6162 -11.2209 -11.2209 -11.1733 -11.1733 -11.1335 -11.1335 -4.8064 -4.8064 -4.7076 -4.7076 -3.5477 -3.5477 -3.3905 -3.3905 -3.3540 -3.3540 -3.2552 -3.2552 -1.6264 -1.6264 -1.4712 -1.4712 -0.7812 -0.7812 -0.2555 -0.2555 -0.0585 -0.0585 -0.0255 -0.0255 0.0988 0.0988 0.3894 0.3894 0.8816 0.8816 1.1449 1.1449 1.2418 1.2418 1.5582 1.5582 2.1396 2.1396 2.2484 2.2484 2.4775 2.4775 2.5025 2.5025 4.5804 4.5804 7.3664 7.3664 8.1845 8.1845 9.1069 9.1069 9.3810 9.3810 9.7104 9.7104 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 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 = 0.3333 0.3333-0.0000 ( 21022 PWs) bands (ev): -80.7398 -80.7398 -49.5956 -49.5956 -45.3942 -45.3942 -44.7453 -44.7453 -15.9135 -15.9135 -15.9063 -15.9063 -11.6038 -11.6038 -11.2079 -11.2079 -11.1900 -11.1900 -11.1648 -11.1648 -4.6856 -4.6856 -4.6428 -4.6428 -3.3686 -3.3686 -3.2606 -3.2606 -3.2089 -3.2089 -3.1537 -3.1537 -1.6266 -1.6266 -1.4458 -1.4458 -0.8033 -0.8033 -0.0706 -0.0706 -0.0574 -0.0574 0.0890 0.0890 0.1664 0.1664 0.5391 0.5391 0.9236 0.9236 0.9790 0.9790 1.0048 1.0048 1.5956 1.5956 1.9351 1.9351 2.2690 2.2690 2.4539 2.4539 2.5701 2.5701 4.3629 4.3629 7.5089 7.5089 8.3020 8.3020 8.5585 8.5586 8.7101 8.7101 8.7692 8.7692 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 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 = 0.3333 0.3333 0.3170 ( 20997 PWs) bands (ev): -80.7398 -80.7398 -49.5956 -49.5956 -45.3942 -45.3942 -44.7453 -44.7453 -15.9017 -15.9017 -15.8958 -15.8958 -11.5990 -11.5990 -11.2074 -11.2074 -11.1924 -11.1924 -11.1613 -11.1613 -4.7086 -4.7086 -4.6864 -4.6864 -3.3809 -3.3809 -3.3330 -3.3330 -3.2495 -3.2495 -3.2372 -3.2372 -1.6537 -1.6537 -1.4286 -1.4286 -0.8446 -0.8446 -0.0761 -0.0761 -0.0616 -0.0616 0.0342 0.0342 0.0922 0.0922 0.5094 0.5094 0.9822 0.9822 1.0400 1.0400 1.1313 1.1313 1.5159 1.5159 2.0247 2.0247 2.2330 2.2330 2.4375 2.4375 2.5274 2.5274 4.3674 4.3674 7.8483 7.8483 8.3462 8.3462 8.7428 8.7428 8.9612 8.9612 9.3332 9.3332 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 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 = 0.3333 0.3333 0.6339 ( 20981 PWs) bands (ev): -80.7398 -80.7398 -49.5956 -49.5956 -45.3942 -45.3942 -44.7453 -44.7453 -15.8823 -15.8823 -15.8787 -15.8787 -11.5926 -11.5926 -11.2094 -11.2094 -11.1964 -11.1964 -11.1519 -11.1519 -4.7784 -4.7784 -4.7286 -4.7286 -3.5058 -3.5058 -3.4097 -3.4097 -3.3274 -3.3274 -3.2553 -3.2553 -1.6937 -1.6937 -1.4030 -1.4030 -0.9211 -0.9211 -0.1361 -0.1361 -0.0814 -0.0814 -0.0364 -0.0364 -0.0292 -0.0292 0.5937 0.5937 1.0007 1.0007 1.1673 1.1673 1.2458 1.2458 1.4082 1.4082 2.1224 2.1224 2.2057 2.2057 2.4587 2.4587 2.4716 2.4716 4.3731 4.3731 7.6901 7.6901 8.5450 8.5450 9.4014 9.4014 9.4378 9.4378 9.6563 9.6564 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 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 3.4526 ev ! total energy = -477.50371451 Ry Harris-Foulkes estimate = -477.50371451 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -356.29386591 Ry hartree contribution = 196.61800584 Ry xc contribution = -86.91315352 Ry ewald contribution = -230.91470093 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Cs2PdCl4.save init_run : 2.14s CPU 2.32s WALL ( 1 calls) electrons : 50.58s CPU 52.66s WALL ( 1 calls) Called by init_run: wfcinit : 1.09s CPU 1.12s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 40.51s CPU 40.89s WALL ( 10 calls) sum_band : 6.80s CPU 7.67s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.11s CPU 0.11s WALL ( 10 calls) newd : 3.28s CPU 4.14s WALL ( 10 calls) mix_rho : 0.10s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.17s WALL ( 189 calls) cegterg : 37.36s CPU 37.72s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.54s WALL ( 90 calls) addusdens : 1.12s CPU 1.93s WALL ( 10 calls) Called by *egterg: h_psi : 25.42s CPU 25.73s WALL ( 441 calls) s_psi : 1.37s CPU 1.37s WALL ( 441 calls) g_psi : 0.04s CPU 0.04s WALL ( 342 calls) cdiaghg : 7.53s CPU 7.58s WALL ( 423 calls) cegterg:over : 1.41s CPU 1.44s WALL ( 342 calls) cegterg:upda : 1.24s CPU 1.19s WALL ( 342 calls) cegterg:last : 0.36s CPU 0.37s WALL ( 90 calls) cdiaghg:chol : 0.38s CPU 0.33s WALL ( 423 calls) cdiaghg:inve : 0.21s CPU 0.22s WALL ( 423 calls) cdiaghg:para : 0.42s CPU 0.47s WALL ( 846 calls) Called by h_psi: h_psi:vloc : 21.45s CPU 21.72s WALL ( 441 calls) h_psi:vnl : 3.92s CPU 3.95s WALL ( 441 calls) add_vuspsi : 2.24s CPU 2.20s WALL ( 441 calls) General routines calbec : 2.28s CPU 2.34s WALL ( 531 calls) fft : 0.41s CPU 0.42s WALL ( 304 calls) ffts : 0.05s CPU 0.05s WALL ( 80 calls) fftw : 24.55s CPU 24.78s WALL ( 90724 calls) interpolate : 0.14s CPU 0.13s WALL ( 80 calls) Parallel routines fft_scatter : 15.20s CPU 15.37s WALL ( 91108 calls) PWSCF : 0m57.40s CPU 1m 1.01s WALL This run was terminated on: 9: 9:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=