Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:28:55 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 111 48 13 4457 1264 183 Max 112 49 14 4460 1285 186 Sum 8061 3505 965 321031 91607 13249 bravais-lattice index = 14 lattice parameter (alat) = 13.6249 a.u. unit-cell volume = 1494.4336 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 59.0000 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)= 13.624924 celldm(2)= 1.000000 celldm(3)= 0.590846 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 0.590846 ) 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 1.692488 ) 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Pd 18.00 106.42000 Pd( 1.00) N 5.00 14.00670 N( 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 0.3384977), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.6769953), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.3384977), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.6769953), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.3384977), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.6769953), 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: 321031 G-vectors FFT dimensions: ( 108, 108, 60) Smooth grid: 91607 G-vectors FFT dimensions: ( 72, 72, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 332, 68) NL pseudopotentials 0.50 Mb ( 166, 198) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 4458) G-vector shells 0.02 Mb ( 2143) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 332, 272) Each subspace H/S matrix 0.03 Mb ( 45, 45) Each matrix 0.41 Mb ( 198, 2, 68) Arrays for rho mixing 1.42 Mb ( 11664, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 55.99958, renormalised to 56.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 58.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 7.1 secs total energy = -437.37564581 Ry Harris-Foulkes estimate = -437.86172340 Ry estimated scf accuracy < 0.60294861 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 3.4 negative rho (up, down): 1.399E-07 0.000E+00 total cpu time spent up to now is 10.4 secs total energy = -436.34876346 Ry Harris-Foulkes estimate = -441.79025553 Ry estimated scf accuracy < 43.03841033 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 2.7 total cpu time spent up to now is 13.6 secs total energy = -437.51591274 Ry Harris-Foulkes estimate = -438.09800581 Ry estimated scf accuracy < 5.13297227 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 2.0 total cpu time spent up to now is 16.0 secs total energy = -437.81635857 Ry Harris-Foulkes estimate = -437.83637944 Ry estimated scf accuracy < 0.18043583 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 18.3 secs total energy = -437.81854336 Ry Harris-Foulkes estimate = -437.82457220 Ry estimated scf accuracy < 0.05056046 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-05, avg # of iterations = 1.2 total cpu time spent up to now is 20.7 secs total energy = -437.81868703 Ry Harris-Foulkes estimate = -437.82145178 Ry estimated scf accuracy < 0.02717235 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-05, avg # of iterations = 1.1 total cpu time spent up to now is 23.0 secs total energy = -437.81714774 Ry Harris-Foulkes estimate = -437.81953572 Ry estimated scf accuracy < 0.01759144 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 1.1 total cpu time spent up to now is 25.3 secs total energy = -437.81813281 Ry Harris-Foulkes estimate = -437.81814500 Ry estimated scf accuracy < 0.00047548 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-07, avg # of iterations = 3.9 total cpu time spent up to now is 28.3 secs total energy = -437.81802201 Ry Harris-Foulkes estimate = -437.81820708 Ry estimated scf accuracy < 0.00110881 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-07, avg # of iterations = 2.0 total cpu time spent up to now is 30.7 secs total energy = -437.81812460 Ry Harris-Foulkes estimate = -437.81814104 Ry estimated scf accuracy < 0.00017189 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-07, avg # of iterations = 1.0 total cpu time spent up to now is 33.0 secs total energy = -437.81813208 Ry Harris-Foulkes estimate = -437.81813243 Ry estimated scf accuracy < 0.00000221 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-09, avg # of iterations = 2.2 total cpu time spent up to now is 35.5 secs total energy = -437.81813231 Ry Harris-Foulkes estimate = -437.81813236 Ry estimated scf accuracy < 0.00000029 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-10, avg # of iterations = 2.4 total cpu time spent up to now is 38.2 secs total energy = -437.81813235 Ry Harris-Foulkes estimate = -437.81813235 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-11, avg # of iterations = 2.4 total cpu time spent up to now is 41.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11511 PWs) bands (ev): -84.5283 -84.5283 -53.3557 -53.3557 -49.1347 -49.1347 -48.5118 -48.5118 -14.6990 -14.6990 -14.2597 -14.2597 -14.2480 -14.2480 -14.1890 -14.1890 -12.1984 -12.1984 -12.1221 -12.1221 -4.7293 -4.7293 -4.6332 -4.6332 -4.0342 -4.0342 -3.2221 -3.2221 -3.2012 -3.2012 -2.9679 -2.9679 -2.8468 -2.8468 -2.3068 -2.3068 -1.8284 -1.8284 -1.7465 -1.7465 -1.5484 -1.5484 -1.5475 -1.5475 -1.2293 -1.2293 -1.0848 -1.0848 -0.7995 -0.7995 -0.7159 -0.7159 -0.6883 -0.6883 -0.6763 -0.6763 -0.6030 -0.6030 -0.2742 -0.2742 -0.2169 -0.2169 -0.2073 -0.2073 1.3196 1.3196 4.8015 4.8015 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 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 0.3385 ( 11424 PWs) bands (ev): -84.5283 -84.5283 -53.3557 -53.3557 -49.1347 -49.1347 -48.5120 -48.5120 -14.6729 -14.6729 -14.2463 -14.2463 -14.2345 -14.2345 -14.1785 -14.1785 -12.1840 -12.1840 -12.1391 -12.1391 -4.7244 -4.7244 -4.6183 -4.6183 -4.0864 -4.0864 -3.1705 -3.1705 -3.1583 -3.1583 -3.0936 -3.0936 -2.9997 -2.9997 -2.4277 -2.4277 -1.7620 -1.7620 -1.6937 -1.6937 -1.6767 -1.6767 -1.4766 -1.4766 -1.4203 -1.4203 -1.1027 -1.1027 -1.0561 -1.0561 -1.0502 -1.0502 -0.4721 -0.4721 -0.3597 -0.3597 -0.3476 -0.3476 -0.3255 -0.3255 -0.3229 -0.3229 -0.2831 -0.2831 1.3266 1.3266 5.0892 5.0892 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 0.9261 0.9261 0.0032 0.0032 0.0013 0.0013 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6770 ( 11428 PWs) bands (ev): -84.5283 -84.5283 -53.3557 -53.3557 -49.1346 -49.1346 -48.5122 -48.5122 -14.6295 -14.6295 -14.2244 -14.2244 -14.2126 -14.2126 -14.1614 -14.1614 -12.1682 -12.1682 -12.1603 -12.1603 -4.7166 -4.7166 -4.5943 -4.5943 -4.1739 -4.1739 -3.3240 -3.3240 -3.2439 -3.2439 -3.0712 -3.0712 -3.0524 -3.0524 -2.5826 -2.5826 -1.9105 -1.9105 -1.7000 -1.7000 -1.6161 -1.6161 -1.5312 -1.5312 -1.4244 -1.4244 -1.2414 -1.2414 -1.0549 -1.0549 -1.0053 -1.0053 -0.7675 -0.7675 -0.6134 -0.6134 -0.5999 -0.5999 -0.0947 -0.0947 -0.0936 -0.0936 0.0342 0.0342 1.3378 1.3378 5.2681 5.2681 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 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 ( 11407 PWs) bands (ev): -84.5283 -84.5283 -53.3557 -53.3557 -49.1347 -49.1347 -48.5118 -48.5118 -14.6602 -14.6602 -14.3038 -14.3038 -14.2379 -14.2379 -14.2047 -14.2047 -12.1754 -12.1754 -12.1370 -12.1370 -4.8038 -4.8038 -4.5294 -4.5294 -4.0236 -4.0236 -3.2402 -3.2402 -2.9871 -2.9871 -2.9579 -2.9579 -2.8586 -2.8586 -2.2114 -2.2114 -1.9830 -1.9830 -1.7444 -1.7444 -1.5836 -1.5836 -1.5654 -1.5654 -1.4436 -1.4436 -1.2431 -1.2431 -0.9657 -0.9657 -0.7284 -0.7284 -0.5529 -0.5529 -0.4628 -0.4628 -0.4443 -0.4443 -0.3225 -0.3225 -0.2757 -0.2757 -0.2593 -0.2593 1.1818 1.1818 5.2849 5.2849 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 0.9998 0.9998 0.8633 0.8633 0.6180 0.6180 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3385 ( 11424 PWs) bands (ev): -84.5283 -84.5283 -53.3557 -53.3557 -49.1347 -49.1347 -48.5120 -48.5120 -14.6379 -14.6379 -14.2847 -14.2847 -14.2254 -14.2254 -14.1933 -14.1933 -12.1702 -12.1702 -12.1475 -12.1475 -4.7957 -4.7957 -4.5178 -4.5178 -4.0422 -4.0422 -3.2089 -3.2089 -3.1007 -3.1007 -3.0043 -3.0043 -2.8967 -2.8967 -2.4304 -2.4304 -2.0358 -2.0358 -1.8147 -1.8147 -1.6725 -1.6725 -1.4109 -1.4109 -1.3573 -1.3573 -1.3031 -1.3031 -1.0357 -1.0357 -0.9170 -0.9170 -0.6291 -0.6291 -0.5818 -0.5818 -0.3356 -0.3356 -0.2991 -0.2991 -0.1738 -0.1738 -0.1244 -0.1244 1.1887 1.1887 5.4481 5.4481 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 0.0006 0.0006 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 0.6770 ( 11442 PWs) bands (ev): -84.5283 -84.5283 -53.3557 -53.3557 -49.1346 -49.1346 -48.5122 -48.5122 -14.6010 -14.6010 -14.2531 -14.2531 -14.2050 -14.2050 -14.1745 -14.1745 -12.1658 -12.1658 -12.1619 -12.1619 -4.7822 -4.7822 -4.4999 -4.4999 -4.0721 -4.0721 -3.2811 -3.2811 -3.1951 -3.1951 -3.1441 -3.1441 -2.8437 -2.8437 -2.6812 -2.6812 -2.1656 -2.1656 -2.0869 -2.0869 -1.5422 -1.5422 -1.4795 -1.4795 -1.3446 -1.3446 -1.2287 -1.2287 -1.1416 -1.1416 -0.9724 -0.9724 -0.6202 -0.6202 -0.4788 -0.4788 -0.3683 -0.3683 -0.2628 -0.2628 -0.2018 -0.2018 -0.0367 -0.0367 1.1999 1.1999 5.3960 5.3960 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 0.9535 0.9535 0.0061 0.0061 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 ( 11436 PWs) bands (ev): -84.5283 -84.5283 -53.3557 -53.3557 -49.1347 -49.1347 -48.5118 -48.5118 -14.6212 -14.6212 -14.2886 -14.2886 -14.2753 -14.2753 -14.2325 -14.2325 -12.1615 -12.1615 -12.1427 -12.1427 -4.8829 -4.8829 -4.4234 -4.4234 -4.0232 -4.0232 -2.9962 -2.9962 -2.9853 -2.9853 -2.9706 -2.9706 -2.8799 -2.8799 -2.1083 -2.1083 -1.9485 -1.9485 -1.8898 -1.8898 -1.6476 -1.6476 -1.6156 -1.6156 -1.5422 -1.5422 -1.2985 -1.2985 -0.9764 -0.9764 -0.8983 -0.8983 -0.6620 -0.6620 -0.5407 -0.5407 -0.3319 -0.3319 -0.2732 -0.2732 -0.2206 -0.2206 -0.1114 -0.1114 0.9956 0.9956 5.6365 5.6365 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 0.9995 0.9995 0.0004 0.0004 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 0.3385 ( 11428 PWs) bands (ev): -84.5283 -84.5283 -53.3557 -53.3557 -49.1347 -49.1347 -48.5120 -48.5120 -14.6029 -14.6029 -14.2714 -14.2714 -14.2566 -14.2566 -14.2194 -14.2194 -12.1616 -12.1616 -12.1506 -12.1506 -4.8716 -4.8716 -4.4117 -4.4117 -4.0104 -4.0104 -3.0857 -3.0857 -2.9813 -2.9813 -2.9635 -2.9635 -2.9496 -2.9496 -2.4381 -2.4381 -2.0265 -2.0265 -1.9418 -1.9418 -1.8755 -1.8755 -1.5926 -1.5926 -1.3712 -1.3712 -1.2858 -1.2858 -0.9822 -0.9822 -0.8897 -0.8897 -0.5334 -0.5334 -0.4598 -0.4598 -0.4091 -0.4091 -0.2839 -0.2839 -0.2343 -0.2343 -0.1248 -0.1248 1.0039 1.0039 5.6802 5.6802 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 0.9991 0.9991 0.8355 0.8355 0.1090 0.1090 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 0.6770 ( 11437 PWs) bands (ev): -84.5283 -84.5283 -53.3557 -53.3557 -49.1346 -49.1346 -48.5122 -48.5122 -14.5730 -14.5730 -14.2438 -14.2438 -14.2257 -14.2257 -14.1970 -14.1970 -12.1644 -12.1644 -12.1625 -12.1625 -4.8526 -4.8526 -4.3931 -4.3931 -3.9912 -3.9912 -3.2339 -3.2339 -3.1417 -3.1417 -2.9294 -2.9294 -2.9129 -2.9129 -2.7664 -2.7664 -2.2372 -2.2372 -2.1688 -2.1688 -2.0899 -2.0899 -1.4195 -1.4195 -1.2461 -1.2461 -1.1451 -1.1451 -0.9635 -0.9635 -0.9188 -0.9188 -0.5935 -0.5935 -0.4412 -0.4412 -0.4175 -0.4175 -0.2567 -0.2567 -0.1921 -0.1921 -0.1394 -0.1394 1.0162 1.0162 5.4909 5.4909 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 0.5636 0.5636 0.1844 0.1844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.4377 ev ! total energy = -437.81813235 Ry Harris-Foulkes estimate = -437.81813235 Ry estimated scf accuracy < 9.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -346.74672843 Ry hartree contribution = 185.42666709 Ry xc contribution = -83.65901988 Ry ewald contribution = -192.83805356 Ry smearing contrib. (-TS) = -0.00099756 Ry convergence has been achieved in 14 iterations Writing output data file PdxNCl2x2.save init_run : 1.39s CPU 1.59s WALL ( 1 calls) electrons : 34.10s CPU 36.71s WALL ( 1 calls) Called by init_run: wfcinit : 0.70s CPU 0.74s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 25.35s CPU 25.66s WALL ( 14 calls) sum_band : 6.36s CPU 7.52s WALL ( 14 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.15s CPU 0.16s WALL ( 15 calls) newd : 2.12s CPU 3.28s WALL ( 15 calls) mix_rho : 0.11s CPU 0.12s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 261 calls) cegterg : 24.21s CPU 24.49s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.72s CPU 0.73s WALL ( 126 calls) addusdens : 1.34s CPU 2.44s WALL ( 14 calls) Called by *egterg: h_psi : 17.88s CPU 18.19s WALL ( 407 calls) s_psi : 0.85s CPU 0.81s WALL ( 407 calls) g_psi : 0.02s CPU 0.02s WALL ( 272 calls) cdiaghg : 4.12s CPU 4.11s WALL ( 398 calls) cegterg:over : 0.73s CPU 0.68s WALL ( 272 calls) cegterg:upda : 0.43s CPU 0.44s WALL ( 272 calls) cegterg:last : 0.16s CPU 0.22s WALL ( 126 calls) cdiaghg:chol : 0.14s CPU 0.20s WALL ( 398 calls) cdiaghg:inve : 0.09s CPU 0.12s WALL ( 398 calls) cdiaghg:para : 0.18s CPU 0.22s WALL ( 796 calls) Called by h_psi: h_psi:vloc : 16.01s CPU 16.31s WALL ( 407 calls) h_psi:vnl : 1.85s CPU 1.84s WALL ( 407 calls) add_vuspsi : 0.90s CPU 0.94s WALL ( 407 calls) General routines calbec : 1.35s CPU 1.28s WALL ( 533 calls) fft : 0.38s CPU 0.42s WALL ( 449 calls) ffts : 0.05s CPU 0.05s WALL ( 116 calls) fftw : 18.58s CPU 18.85s WALL ( 96304 calls) interpolate : 0.14s CPU 0.16s WALL ( 116 calls) Parallel routines fft_scatter : 11.19s CPU 11.58s WALL ( 96869 calls) PWSCF : 39.00s CPU 43.02s WALL This run was terminated on: 9:29:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=