Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7: 5:48 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 67 27 7 5907 1521 215 Max 68 28 8 5918 1540 224 Sum 4891 1981 547 425837 110243 15745 bravais-lattice index = 14 lattice parameter (alat) = 12.7934 a.u. unit-cell volume = 2799.1152 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.793445 celldm(2)= 1.000000 celldm(3)= 1.543575 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.543575 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.647847 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 S 6.00 32.06500 S( 1.00) Pt 10.00 195.08400 Pt( 1.00) N 5.00 14.00670 N( 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 ) ( 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2159490), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2159490), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2159490), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2159490), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2159490), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 425837 G-vectors FFT dimensions: ( 90, 90, 135) Smooth grid: 110243 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 390, 68) NL pseudopotentials 0.79 Mb ( 195, 266) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 5918) G-vector shells 0.02 Mb ( 2821) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.62 Mb ( 390, 272) Each subspace H/S matrix 0.03 Mb ( 45, 45) Each matrix 0.55 Mb ( 266, 2, 68) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 55.99962, renormalised to 56.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 56.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 10.8 secs total energy = -213.65378423 Ry Harris-Foulkes estimate = -229.14963798 Ry estimated scf accuracy < 17.78081942 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 negative rho (up, down): 5.846E-04 0.000E+00 total cpu time spent up to now is 17.9 secs total energy = -231.16245829 Ry Harris-Foulkes estimate = -272.64585754 Ry estimated scf accuracy < 124.72635546 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 4.345E-05 0.000E+00 total cpu time spent up to now is 22.8 secs total energy = -230.53960104 Ry Harris-Foulkes estimate = -234.79954906 Ry estimated scf accuracy < 57.38878465 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 1.418E-04 0.000E+00 total cpu time spent up to now is 26.4 secs total energy = -214.95927822 Ry Harris-Foulkes estimate = -230.58812158 Ry estimated scf accuracy < 53.40463167 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 total cpu time spent up to now is 35.8 secs total energy = -230.45109569 Ry Harris-Foulkes estimate = -235.35141338 Ry estimated scf accuracy < 28.55092275 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 39.8 secs total energy = -228.42947514 Ry Harris-Foulkes estimate = -230.74060062 Ry estimated scf accuracy < 18.51987831 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 4.652E-08 0.000E+00 total cpu time spent up to now is 44.1 secs total energy = -228.86296723 Ry Harris-Foulkes estimate = -228.81396231 Ry estimated scf accuracy < 0.99589412 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 3.8 negative rho (up, down): 1.531E-07 0.000E+00 total cpu time spent up to now is 48.4 secs total energy = -228.69011586 Ry Harris-Foulkes estimate = -228.90233729 Ry estimated scf accuracy < 2.50569868 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 1.0 total cpu time spent up to now is 52.6 secs total energy = -228.59479059 Ry Harris-Foulkes estimate = -228.83452133 Ry estimated scf accuracy < 2.79865753 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 1.0 total cpu time spent up to now is 56.7 secs total energy = -228.41325925 Ry Harris-Foulkes estimate = -228.89126776 Ry estimated scf accuracy < 2.46044747 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 2.3 total cpu time spent up to now is 60.8 secs total energy = -228.31001502 Ry Harris-Foulkes estimate = -229.47879457 Ry estimated scf accuracy < 16.74945820 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 1.8 total cpu time spent up to now is 64.4 secs total energy = -228.76040657 Ry Harris-Foulkes estimate = -228.83497479 Ry estimated scf accuracy < 2.17390385 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 1.0 total cpu time spent up to now is 68.5 secs total energy = -228.76266378 Ry Harris-Foulkes estimate = -228.77508567 Ry estimated scf accuracy < 0.23625145 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 71.9 secs total energy = -228.75090828 Ry Harris-Foulkes estimate = -228.77315747 Ry estimated scf accuracy < 0.24647450 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 75.3 secs total energy = -228.71646512 Ry Harris-Foulkes estimate = -228.80657715 Ry estimated scf accuracy < 1.95055670 Ry iteration # 16 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 78.8 secs total energy = -228.78737742 Ry Harris-Foulkes estimate = -228.78280574 Ry estimated scf accuracy < 1.20279672 Ry iteration # 17 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 82.4 secs total energy = -228.77688360 Ry Harris-Foulkes estimate = -228.78773468 Ry estimated scf accuracy < 1.41244079 Ry iteration # 18 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 86.1 secs total energy = -228.78578777 Ry Harris-Foulkes estimate = -228.77794597 Ry estimated scf accuracy < 0.82916001 Ry iteration # 19 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 89.6 secs total energy = -228.78920961 Ry Harris-Foulkes estimate = -228.78705557 Ry estimated scf accuracy < 1.36864734 Ry iteration # 20 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 93.1 secs total energy = -228.80213921 Ry Harris-Foulkes estimate = -228.78929242 Ry estimated scf accuracy < 1.44310072 Ry iteration # 21 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 96.6 secs total energy = -228.72916463 Ry Harris-Foulkes estimate = -228.80721822 Ry estimated scf accuracy < 3.13192206 Ry iteration # 22 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 100.1 secs total energy = -228.76388139 Ry Harris-Foulkes estimate = -228.76674469 Ry estimated scf accuracy < 0.01714585 Ry iteration # 23 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-05, avg # of iterations = 4.3 total cpu time spent up to now is 104.4 secs total energy = -228.76630023 Ry Harris-Foulkes estimate = -228.76642589 Ry estimated scf accuracy < 0.12438562 Ry iteration # 24 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 107.8 secs total energy = -228.76608819 Ry Harris-Foulkes estimate = -228.76646940 Ry estimated scf accuracy < 0.11603706 Ry iteration # 25 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 111.4 secs total energy = -228.76822343 Ry Harris-Foulkes estimate = -228.76629477 Ry estimated scf accuracy < 0.08376045 Ry iteration # 26 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 114.8 secs total energy = -228.76213261 Ry Harris-Foulkes estimate = -228.77101430 Ry estimated scf accuracy < 0.70914437 Ry iteration # 27 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 118.4 secs total energy = -228.76350546 Ry Harris-Foulkes estimate = -228.76611692 Ry estimated scf accuracy < 0.06819462 Ry iteration # 28 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 121.9 secs total energy = -228.76393633 Ry Harris-Foulkes estimate = -228.76507490 Ry estimated scf accuracy < 0.02427996 Ry iteration # 29 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 125.5 secs total energy = -228.76459583 Ry Harris-Foulkes estimate = -228.76456721 Ry estimated scf accuracy < 0.00138145 Ry iteration # 30 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 3.8 total cpu time spent up to now is 129.8 secs total energy = -228.76444690 Ry Harris-Foulkes estimate = -228.76472175 Ry estimated scf accuracy < 0.00695947 Ry iteration # 31 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 1.0 total cpu time spent up to now is 133.3 secs total energy = -228.76457100 Ry Harris-Foulkes estimate = -228.76457200 Ry estimated scf accuracy < 0.00008068 Ry iteration # 32 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 7.9 total cpu time spent up to now is 138.8 secs total energy = -228.76457772 Ry Harris-Foulkes estimate = -228.76458445 Ry estimated scf accuracy < 0.00003817 Ry iteration # 33 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-08, avg # of iterations = 1.0 total cpu time spent up to now is 142.3 secs total energy = -228.76457643 Ry Harris-Foulkes estimate = -228.76457909 Ry estimated scf accuracy < 0.00002462 Ry iteration # 34 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-08, avg # of iterations = 1.1 total cpu time spent up to now is 145.8 secs total energy = -228.76457544 Ry Harris-Foulkes estimate = -228.76457719 Ry estimated scf accuracy < 0.00000755 Ry iteration # 35 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 3.3 total cpu time spent up to now is 150.4 secs total energy = -228.76457698 Ry Harris-Foulkes estimate = -228.76457708 Ry estimated scf accuracy < 0.00000032 Ry iteration # 36 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-10, avg # of iterations = 3.0 total cpu time spent up to now is 155.1 secs total energy = -228.76457705 Ry Harris-Foulkes estimate = -228.76457707 Ry estimated scf accuracy < 0.00000029 Ry iteration # 37 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-10, avg # of iterations = 1.0 total cpu time spent up to now is 158.9 secs total energy = -228.76457706 Ry Harris-Foulkes estimate = -228.76457707 Ry estimated scf accuracy < 0.00000002 Ry iteration # 38 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-11, avg # of iterations = 4.7 total cpu time spent up to now is 163.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13799 PWs) bands (ev): -18.3966 -18.3966 -16.6178 -16.6178 -16.5901 -16.5901 -15.0447 -15.0447 -14.3804 -14.3804 -14.1583 -14.1583 -13.4121 -13.4121 -13.3245 -13.3245 -11.3934 -11.3934 -11.2119 -11.2119 -10.7841 -10.7841 -8.4429 -8.4429 -8.4402 -8.4402 -7.2122 -7.2122 -5.8842 -5.8842 -5.3464 -5.3464 -5.1528 -5.1528 -3.3923 -3.3923 -3.3882 -3.3882 -2.7340 -2.7340 -2.6258 -2.6258 -2.5715 -2.5715 -2.4870 -2.4870 -2.1733 -2.1733 -2.0528 -2.0528 -2.0429 -2.0429 -1.9483 -1.9483 -1.8179 -1.8179 -1.8168 -1.8168 -1.7258 -1.7258 -1.7199 -1.7199 -1.6067 -1.6067 -0.9080 -0.9080 -0.8649 -0.8649 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 0.9967 0.9967 0.0203 0.0203 0.0188 0.0188 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 0.2159 ( 13842 PWs) bands (ev): -18.3966 -18.3966 -16.6178 -16.6178 -16.5901 -16.5901 -15.0448 -15.0448 -14.3804 -14.3804 -14.1583 -14.1583 -13.4121 -13.4121 -13.3245 -13.3245 -11.3934 -11.3934 -11.2119 -11.2119 -10.7841 -10.7841 -8.4429 -8.4429 -8.4403 -8.4403 -7.2125 -7.2125 -5.8840 -5.8840 -5.3465 -5.3465 -5.1529 -5.1529 -3.3919 -3.3919 -3.3878 -3.3878 -2.7340 -2.7340 -2.6277 -2.6277 -2.5550 -2.5550 -2.4870 -2.4870 -2.1735 -2.1735 -2.0545 -2.0545 -2.0425 -2.0425 -1.9492 -1.9492 -1.8405 -1.8405 -1.8092 -1.8092 -1.7287 -1.7287 -1.7178 -1.7178 -1.6094 -1.6094 -0.9085 -0.9085 -0.8655 -0.8655 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 0.9969 0.9969 0.0985 0.0985 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 13807 PWs) bands (ev): -18.3900 -18.3900 -16.6200 -16.6200 -16.5918 -16.5918 -15.0405 -15.0405 -14.3901 -14.3901 -14.1776 -14.1776 -13.4010 -13.4010 -13.3357 -13.3357 -11.3856 -11.3856 -11.2088 -11.2088 -10.7778 -10.7778 -8.5214 -8.5214 -8.4382 -8.4382 -7.0911 -7.0911 -5.7829 -5.7829 -5.2964 -5.2964 -5.1233 -5.1233 -3.4326 -3.4326 -3.3753 -3.3753 -2.9233 -2.9233 -2.6222 -2.6222 -2.5414 -2.5414 -2.3908 -2.3908 -2.1277 -2.1277 -2.0706 -2.0706 -2.0224 -2.0224 -1.9781 -1.9781 -1.8882 -1.8882 -1.8337 -1.8337 -1.7568 -1.7568 -1.7247 -1.7247 -1.6940 -1.6940 -1.0215 -1.0215 -0.9638 -0.9638 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 0.9996 0.9996 0.7839 0.7839 0.0622 0.0622 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2159 ( 13820 PWs) bands (ev): -18.3900 -18.3900 -16.6200 -16.6200 -16.5918 -16.5918 -15.0405 -15.0405 -14.3901 -14.3901 -14.1776 -14.1776 -13.4010 -13.4010 -13.3357 -13.3357 -11.3856 -11.3856 -11.2088 -11.2088 -10.7778 -10.7778 -8.5214 -8.5214 -8.4382 -8.4382 -7.0912 -7.0912 -5.7828 -5.7828 -5.2964 -5.2964 -5.1233 -5.1233 -3.4330 -3.4330 -3.3747 -3.3747 -2.9232 -2.9232 -2.6205 -2.6205 -2.5362 -2.5362 -2.3904 -2.3904 -2.1332 -2.1332 -2.0662 -2.0662 -2.0226 -2.0226 -1.9875 -1.9875 -1.8919 -1.8919 -1.8314 -1.8314 -1.7557 -1.7557 -1.7181 -1.7181 -1.6992 -1.6992 -1.0215 -1.0215 -0.9639 -0.9639 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 0.8268 0.8268 0.0530 0.0530 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 13774 PWs) bands (ev): -18.3833 -18.3833 -16.6228 -16.6228 -16.5929 -16.5929 -15.0370 -15.0370 -14.4003 -14.4003 -14.1951 -14.1951 -13.3830 -13.3830 -13.3539 -13.3539 -11.3782 -11.3782 -11.2058 -11.2058 -10.7715 -10.7715 -8.5962 -8.5962 -8.4343 -8.4343 -6.9564 -6.9564 -5.7158 -5.7158 -5.2386 -5.2386 -5.0746 -5.0746 -3.4713 -3.4713 -3.3577 -3.3577 -3.0493 -3.0493 -2.6467 -2.6467 -2.5294 -2.5294 -2.2951 -2.2951 -2.2368 -2.2368 -2.0934 -2.0934 -1.9989 -1.9989 -1.9236 -1.9236 -1.8790 -1.8790 -1.8639 -1.8639 -1.8285 -1.8285 -1.7937 -1.7937 -1.6785 -1.6785 -1.1552 -1.1552 -1.1004 -1.1004 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 0.9999 0.9999 0.9800 0.9800 0.6487 0.6487 0.3791 0.3791 0.0432 0.0432 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2159 ( 13758 PWs) bands (ev): -18.3833 -18.3833 -16.6228 -16.6228 -16.5929 -16.5929 -15.0370 -15.0370 -14.4003 -14.4003 -14.1951 -14.1951 -13.3831 -13.3831 -13.3539 -13.3539 -11.3782 -11.3782 -11.2058 -11.2058 -10.7715 -10.7715 -8.5961 -8.5961 -8.4344 -8.4344 -6.9563 -6.9563 -5.7158 -5.7158 -5.2386 -5.2386 -5.0745 -5.0745 -3.4720 -3.4720 -3.3569 -3.3569 -3.0490 -3.0490 -2.6511 -2.6511 -2.5270 -2.5270 -2.3076 -2.3076 -2.2345 -2.2345 -2.0940 -2.0940 -1.9867 -1.9867 -1.9141 -1.9141 -1.8939 -1.8939 -1.8564 -1.8564 -1.8292 -1.8292 -1.7944 -1.7944 -1.6782 -1.6782 -1.1545 -1.1545 -1.1003 -1.1003 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 0.9998 0.9998 0.9606 0.9606 0.8469 0.8469 0.2595 0.2595 0.0456 0.0456 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 13780 PWs) bands (ev): -18.3833 -18.3833 -16.6220 -16.6220 -16.5937 -16.5937 -15.0368 -15.0368 -14.3985 -14.3985 -14.1973 -14.1973 -13.3830 -13.3830 -13.3539 -13.3539 -11.3779 -11.3779 -11.2058 -11.2058 -10.7715 -10.7715 -8.5560 -8.5560 -8.4767 -8.4767 -6.9611 -6.9611 -5.6960 -5.6960 -5.2312 -5.2312 -5.0977 -5.0977 -3.4471 -3.4471 -3.3835 -3.3835 -3.0386 -3.0386 -2.6612 -2.6612 -2.4960 -2.4960 -2.3405 -2.3405 -2.1818 -2.1818 -2.1023 -2.1023 -1.9914 -1.9914 -1.9526 -1.9526 -1.9141 -1.9141 -1.8579 -1.8579 -1.8253 -1.8253 -1.7994 -1.7994 -1.6672 -1.6672 -1.1299 -1.1299 -1.0158 -1.0158 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 0.9999 0.9999 0.9976 0.9976 0.9606 0.9606 0.2818 0.2818 0.0345 0.0345 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2159 ( 13782 PWs) bands (ev): -18.3833 -18.3833 -16.6220 -16.6220 -16.5937 -16.5937 -15.0368 -15.0368 -14.3985 -14.3985 -14.1973 -14.1973 -13.3831 -13.3831 -13.3539 -13.3539 -11.3779 -11.3779 -11.2058 -11.2058 -10.7715 -10.7715 -8.5559 -8.5559 -8.4767 -8.4767 -6.9610 -6.9610 -5.6959 -5.6959 -5.2312 -5.2312 -5.0977 -5.0977 -3.4476 -3.4476 -3.3832 -3.3832 -3.0386 -3.0386 -2.6636 -2.6636 -2.4952 -2.4952 -2.3468 -2.3468 -2.1907 -2.1907 -2.0903 -2.0903 -1.9966 -1.9966 -1.9516 -1.9516 -1.8988 -1.8988 -1.8585 -1.8585 -1.8276 -1.8276 -1.8021 -1.8021 -1.6673 -1.6673 -1.1296 -1.1296 -1.0153 -1.0153 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 0.9999 0.9999 0.9974 0.9974 0.8879 0.8879 0.2912 0.2912 0.0405 0.0405 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2159 ( 13820 PWs) bands (ev): -18.3900 -18.3900 -16.6200 -16.6200 -16.5918 -16.5918 -15.0405 -15.0405 -14.3901 -14.3901 -14.1776 -14.1776 -13.4010 -13.4010 -13.3357 -13.3357 -11.3856 -11.3856 -11.2088 -11.2088 -10.7778 -10.7778 -8.5214 -8.5214 -8.4382 -8.4382 -7.0912 -7.0912 -5.7828 -5.7828 -5.2964 -5.2964 -5.1233 -5.1233 -3.4330 -3.4330 -3.3748 -3.3748 -2.9230 -2.9230 -2.6203 -2.6203 -2.5348 -2.5348 -2.3909 -2.3909 -2.1297 -2.1297 -2.0728 -2.0728 -2.0242 -2.0242 -1.9882 -1.9882 -1.8895 -1.8895 -1.8338 -1.8338 -1.7547 -1.7547 -1.7207 -1.7207 -1.6929 -1.6929 -1.0219 -1.0219 -0.9641 -0.9641 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 0.8004 0.8004 0.0627 0.0627 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -1.8706 ev ! total energy = -228.76457706 Ry Harris-Foulkes estimate = -228.76457707 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -298.23773346 Ry hartree contribution = 163.93615821 Ry xc contribution = -65.17204624 Ry ewald contribution = -29.28899269 Ry smearing contrib. (-TS) = -0.00196288 Ry convergence has been achieved in 38 iterations Writing output data file PtxS3Nx2.save init_run : 2.10s CPU 2.31s WALL ( 1 calls) electrons : 149.38s CPU 158.42s WALL ( 1 calls) Called by init_run: wfcinit : 1.30s CPU 1.33s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 113.38s CPU 114.33s WALL ( 38 calls) sum_band : 26.89s CPU 31.00s WALL ( 38 calls) v_of_rho : 0.68s CPU 0.69s WALL ( 39 calls) v_h : 0.06s CPU 0.06s WALL ( 39 calls) v_xc : 0.62s CPU 0.63s WALL ( 39 calls) newd : 7.52s CPU 11.57s WALL ( 39 calls) mix_rho : 0.55s CPU 0.55s WALL ( 38 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.34s WALL ( 693 calls) cegterg : 108.42s CPU 109.32s WALL ( 342 calls) Called by sum_band: sum_band:bec : 2.73s CPU 2.74s WALL ( 342 calls) addusdens : 4.88s CPU 8.83s WALL ( 38 calls) Called by *egterg: h_psi : 80.92s CPU 81.67s WALL ( 1090 calls) s_psi : 3.34s CPU 3.34s WALL ( 1090 calls) g_psi : 0.08s CPU 0.07s WALL ( 739 calls) cdiaghg : 17.39s CPU 17.26s WALL ( 1081 calls) cegterg:over : 2.90s CPU 2.91s WALL ( 739 calls) cegterg:upda : 1.56s CPU 1.67s WALL ( 739 calls) cegterg:last : 0.90s CPU 1.01s WALL ( 360 calls) cdiaghg:chol : 0.71s CPU 0.70s WALL ( 1081 calls) cdiaghg:inve : 0.40s CPU 0.45s WALL ( 1081 calls) cdiaghg:para : 1.22s CPU 1.26s WALL ( 2162 calls) Called by h_psi: h_psi:vloc : 73.24s CPU 74.06s WALL ( 1090 calls) h_psi:vnl : 7.51s CPU 7.47s WALL ( 1090 calls) add_vuspsi : 3.72s CPU 3.83s WALL ( 1090 calls) General routines calbec : 5.38s CPU 5.17s WALL ( 1432 calls) fft : 1.98s CPU 1.99s WALL ( 1193 calls) ffts : 0.22s CPU 0.21s WALL ( 308 calls) fftw : 85.47s CPU 86.36s WALL ( 261496 calls) interpolate : 0.70s CPU 0.69s WALL ( 308 calls) Parallel routines fft_scatter : 56.87s CPU 57.75s WALL ( 262997 calls) PWSCF : 2m35.82s CPU 2m47.60s WALL This run was terminated on: 7: 8:35 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=