Program PWSCF v.5.4.0 starts on 3Aug2017 at 20: 3: 7 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 185 183 48 9589 9409 1294 Max 186 184 49 9594 9432 1297 Sum 6661 6613 1759 345245 339065 46629 bravais-lattice index = 14 lattice parameter (alat) = 17.2834 a.u. unit-cell volume = 3506.1445 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 204.00 number of Kohn-Sham states= 244 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 17.283434 celldm(2)= 1.000000 celldm(3)= 0.784168 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 0.784168 ) 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 1.275237 ) PseudoPot. # 1 for W read from file: /users/gautes/Pseudo/W.rel-pbe-oncvpsp.UPF MD5 check sum: fba24d4693276236030f452adbcbc845 Pseudo is Norm-conserving, Zval = 28.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 atomic species valence mass pseudopotential W 28.00 183.84000 W ( 1.00) Na 9.00 22.98980 Na( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3920840 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3920840 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3920840 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3920840 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3920840 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3920840 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4250790), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4250790), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4250790), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 345245 G-vectors FFT dimensions: ( 100, 100, 80) Smooth grid: 339065 G-vectors FFT dimensions: ( 100, 100, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 8.79 Mb ( 2360, 244) NL pseudopotentials 10.16 Mb ( 1180, 564) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.07 Mb ( 9591) G-vector shells 0.03 Mb ( 4345) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 35.15 Mb ( 2360, 976) Each subspace H/S matrix 0.91 Mb ( 244, 244) Each matrix 4.20 Mb ( 564, 2, 244) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 203.78499, renormalised to 204.00000 Starting wfc are 184 randomized atomic wfcs + 60 random wfc total cpu time spent up to now is 10.4 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.74E-04, avg # of iterations = 2.7 total cpu time spent up to now is 84.7 secs total energy = -2368.33075510 Ry Harris-Foulkes estimate = -2369.24042072 Ry estimated scf accuracy < 1.35078988 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-04, avg # of iterations = 3.5 total cpu time spent up to now is 113.5 secs total energy = -2368.48639712 Ry Harris-Foulkes estimate = -2369.08053507 Ry estimated scf accuracy < 1.15159033 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-04, avg # of iterations = 2.0 total cpu time spent up to now is 139.1 secs total energy = -2368.67011983 Ry Harris-Foulkes estimate = -2368.99926154 Ry estimated scf accuracy < 1.23822281 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-04, avg # of iterations = 2.0 total cpu time spent up to now is 161.6 secs total energy = -2368.81498391 Ry Harris-Foulkes estimate = -2368.83223941 Ry estimated scf accuracy < 0.03996763 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 3.5 total cpu time spent up to now is 188.0 secs total energy = -2368.82359821 Ry Harris-Foulkes estimate = -2368.82943715 Ry estimated scf accuracy < 0.01622506 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-06, avg # of iterations = 2.3 total cpu time spent up to now is 211.8 secs total energy = -2368.82645923 Ry Harris-Foulkes estimate = -2368.82707066 Ry estimated scf accuracy < 0.00135143 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-07, avg # of iterations = 4.8 total cpu time spent up to now is 240.0 secs total energy = -2368.82677740 Ry Harris-Foulkes estimate = -2368.82686987 Ry estimated scf accuracy < 0.00021090 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 2.0 total cpu time spent up to now is 264.4 secs total energy = -2368.82682651 Ry Harris-Foulkes estimate = -2368.82682975 Ry estimated scf accuracy < 0.00001206 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-09, avg # of iterations = 3.0 total cpu time spent up to now is 289.8 secs total energy = -2368.82683021 Ry Harris-Foulkes estimate = -2368.82683010 Ry estimated scf accuracy < 0.00000098 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-10, avg # of iterations = 2.7 total cpu time spent up to now is 315.6 secs total energy = -2368.82683054 Ry Harris-Foulkes estimate = -2368.82683049 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-11, avg # of iterations = 3.0 total cpu time spent up to now is 341.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 42381 PWs) bands (ev): -68.7144 -68.7144 -68.7144 -68.7144 -46.7671 -46.7671 -46.7669 -46.7669 -46.7668 -46.7668 -46.7668 -46.7668 -46.7667 -46.7667 -46.7667 -46.7667 -46.5481 -46.5481 -46.5476 -46.5476 -46.5476 -46.5476 -46.5475 -46.5475 -46.5469 -46.5469 -46.5469 -46.5469 -40.1641 -40.1641 -40.1641 -40.1641 -30.4290 -30.4290 -30.4289 -30.4289 -30.4277 -30.4277 -30.4276 -30.4276 -24.2247 -24.2247 -24.2247 -24.2247 -24.2176 -24.2176 -24.2176 -24.2176 -24.1874 -24.1874 -24.1874 -24.1874 -21.9984 -21.9984 -21.9984 -21.9984 -21.9796 -21.9796 -21.9796 -21.9796 -21.9665 -21.9665 -21.9665 -21.9665 -21.9503 -21.9503 -21.9503 -21.9503 -18.8249 -18.8249 -18.8247 -18.8247 -18.8227 -18.8227 -18.8226 -18.8226 -18.8224 -18.8224 -18.8206 -18.8206 -18.6593 -18.6593 -18.6548 -18.6548 -18.6546 -18.6546 -18.6533 -18.6533 -18.6519 -18.6519 -18.6501 -18.6501 -18.6412 -18.6412 -18.6398 -18.6398 -18.6390 -18.6390 -18.6372 -18.6372 -18.6348 -18.6348 -18.6327 -18.6327 -18.6015 -18.6015 -18.6006 -18.6006 -18.5985 -18.5985 -18.5982 -18.5982 -18.5947 -18.5947 -18.5940 -18.5940 -18.4385 -18.4385 -18.4383 -18.4383 -18.4333 -18.4333 -18.4322 -18.4322 -18.4313 -18.4313 -18.4286 -18.4286 -18.4174 -18.4174 -18.4172 -18.4172 -18.4120 -18.4120 -18.4054 -18.4054 -18.4049 -18.4049 -18.4032 -18.4032 -4.8410 -4.8410 -4.4995 -4.4995 -3.8555 -3.8555 -3.8491 -3.8491 -3.7589 -3.7589 -3.7217 -3.7217 -3.6844 -3.6844 -3.6740 -3.6740 1.7093 1.7093 1.8549 1.8549 1.9270 1.9270 1.9990 1.9990 2.0684 2.0684 2.1563 2.1563 2.4641 2.4641 2.4911 2.4911 2.6754 2.6754 2.7293 2.7293 2.8299 2.8299 2.8698 2.8698 2.9187 2.9187 3.1320 3.1320 3.1843 3.1843 3.2515 3.2515 3.5244 3.5244 3.6761 3.6761 4.3418 4.3418 4.3584 4.3584 4.3802 4.3802 4.4708 4.4708 4.4743 4.4743 4.9237 4.9237 6.5262 6.5262 6.5347 6.5347 6.5873 6.5873 6.7657 6.7657 6.9022 6.9022 7.0430 7.0430 7.3729 7.3729 7.5738 7.5738 7.5988 7.5988 7.6941 7.6941 7.7207 7.7207 8.1109 8.1109 8.4560 8.4560 8.8151 8.8151 8.8404 8.8404 9.2915 9.2915 9.5250 9.5250 9.6333 9.6333 10.1259 10.1259 10.4326 10.4327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4251 ( 42356 PWs) bands (ev): -68.7144 -68.7144 -68.7144 -68.7144 -46.7670 -46.7670 -46.7669 -46.7669 -46.7668 -46.7668 -46.7668 -46.7668 -46.7668 -46.7668 -46.7668 -46.7668 -46.5480 -46.5480 -46.5476 -46.5476 -46.5474 -46.5474 -46.5474 -46.5474 -46.5471 -46.5471 -46.5471 -46.5471 -40.1641 -40.1641 -40.1641 -40.1641 -30.4289 -30.4289 -30.4289 -30.4289 -30.4277 -30.4277 -30.4277 -30.4277 -24.2247 -24.2247 -24.2247 -24.2247 -24.2176 -24.2176 -24.2176 -24.2176 -24.1874 -24.1874 -24.1874 -24.1874 -21.9984 -21.9984 -21.9984 -21.9984 -21.9796 -21.9796 -21.9796 -21.9796 -21.9665 -21.9665 -21.9665 -21.9665 -21.9503 -21.9503 -21.9503 -21.9503 -18.8244 -18.8244 -18.8242 -18.8242 -18.8233 -18.8233 -18.8232 -18.8232 -18.8220 -18.8220 -18.8211 -18.8211 -18.6580 -18.6580 -18.6557 -18.6557 -18.6536 -18.6536 -18.6530 -18.6530 -18.6525 -18.6525 -18.6514 -18.6514 -18.6410 -18.6410 -18.6398 -18.6398 -18.6383 -18.6383 -18.6359 -18.6359 -18.6356 -18.6356 -18.6334 -18.6334 -18.6001 -18.6001 -18.5999 -18.5999 -18.5987 -18.5987 -18.5983 -18.5983 -18.5955 -18.5955 -18.5948 -18.5948 -18.4379 -18.4379 -18.4379 -18.4379 -18.4324 -18.4324 -18.4320 -18.4320 -18.4319 -18.4319 -18.4296 -18.4296 -18.4151 -18.4151 -18.4150 -18.4150 -18.4100 -18.4100 -18.4077 -18.4077 -18.4074 -18.4074 -18.4056 -18.4056 -4.7222 -4.7222 -4.5334 -4.5334 -3.8872 -3.8872 -3.8489 -3.8489 -3.7420 -3.7420 -3.7378 -3.7378 -3.7352 -3.7352 -3.6926 -3.6926 1.6943 1.6943 1.8881 1.8881 1.8961 1.8961 1.9489 1.9489 1.9597 1.9597 2.0012 2.0012 2.1230 2.1230 2.4288 2.4288 2.5473 2.5473 2.6251 2.6251 2.6569 2.6569 2.7744 2.7744 3.2140 3.2140 3.3597 3.3597 3.3803 3.3803 3.5276 3.5276 3.5643 3.5643 3.6779 3.6779 4.4679 4.4679 4.6760 4.6760 4.6906 4.6906 4.6987 4.6987 4.7055 4.7055 4.7572 4.7572 6.4085 6.4085 6.4643 6.4643 6.5087 6.5087 6.5552 6.5552 6.9268 6.9268 7.0051 7.0051 7.5343 7.5343 7.5403 7.5403 7.5546 7.5546 7.6014 7.6014 7.9755 7.9755 8.5334 8.5334 8.5789 8.5789 8.7104 8.7104 8.9123 8.9123 8.9168 8.9168 9.4443 9.4443 9.4696 9.4696 9.8617 9.8617 10.3555 10.3558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 42390 PWs) bands (ev): -68.7144 -68.7144 -68.7144 -68.7144 -46.7670 -46.7670 -46.7669 -46.7669 -46.7668 -46.7668 -46.7668 -46.7668 -46.7667 -46.7667 -46.7667 -46.7667 -46.5480 -46.5480 -46.5480 -46.5480 -46.5476 -46.5476 -46.5471 -46.5471 -46.5471 -46.5471 -46.5469 -46.5469 -40.1641 -40.1641 -40.1641 -40.1641 -30.4289 -30.4289 -30.4289 -30.4289 -30.4277 -30.4277 -30.4277 -30.4276 -24.2247 -24.2247 -24.2247 -24.2247 -24.2176 -24.2176 -24.2176 -24.2176 -24.1874 -24.1874 -24.1874 -24.1874 -21.9984 -21.9984 -21.9984 -21.9984 -21.9796 -21.9796 -21.9796 -21.9796 -21.9665 -21.9665 -21.9665 -21.9665 -21.9503 -21.9503 -21.9503 -21.9503 -18.8244 -18.8242 -18.8240 -18.8240 -18.8236 -18.8234 -18.8234 -18.8231 -18.8229 -18.8229 -18.8202 -18.8202 -18.6570 -18.6570 -18.6563 -18.6559 -18.6559 -18.6537 -18.6537 -18.6526 -18.6521 -18.6512 -18.6509 -18.6509 -18.6425 -18.6425 -18.6387 -18.6387 -18.6378 -18.6378 -18.6369 -18.6369 -18.6357 -18.6343 -18.6343 -18.6343 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9.6373 9.6373 9.6741 9.6810 9.6810 9.6857 9.8372 9.8512 9.8538 9.8538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-18.4168 -18.4148 -18.4148 -18.4117 -18.4108 -18.4108 -18.4106 -18.4069 -18.4069 -18.4063 -18.4059 -18.4059 -4.6054 -4.6046 -4.6046 -4.6044 -3.8966 -3.8966 -3.8826 -3.8705 -3.8077 -3.8077 -3.7385 -3.7252 -3.7227 -3.7227 -3.6924 -3.6924 1.8382 1.8382 1.8571 1.8893 1.9216 1.9216 2.0415 2.0415 2.0444 2.1313 2.1313 2.1647 2.2643 2.3187 2.3187 2.3455 2.4930 2.4930 2.6722 2.6722 2.7154 2.7548 2.7637 2.7637 3.0154 3.0154 3.2316 3.2457 3.2457 3.2494 3.4230 3.4230 3.6397 3.6539 3.6539 3.6828 4.3515 4.3691 4.3749 4.3749 4.4351 4.4351 4.7165 4.7280 4.7290 4.7290 4.8716 4.8716 6.2167 6.2167 6.3178 6.3178 6.4331 6.4585 6.4599 6.4599 6.9735 6.9735 6.9992 7.0563 7.1470 7.1470 7.1931 7.1931 7.5786 7.5813 7.5813 7.5843 8.5661 8.5661 8.9538 8.9538 8.9966 9.0012 9.0111 9.0111 9.7518 9.7551 9.7589 9.7589 9.7830 9.7830 9.9741 10.0142 10.0142 10.0267 10.1843 10.1910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.5098 ev ! total energy = -2368.82683057 Ry Harris-Foulkes estimate = -2368.82683056 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -2079.88802866 Ry hartree contribution = 1092.80549585 Ry xc contribution = -297.63745372 Ry ewald contribution = -1084.10684404 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Na6P4W.save init_run : 12.03s CPU 8.78s WALL ( 1 calls) electrons : 439.26s CPU 331.20s WALL ( 1 calls) Called by init_run: wfcinit : 9.34s CPU 6.87s WALL ( 1 calls) potinit : 0.26s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 324.77s CPU 268.56s WALL ( 12 calls) sum_band : 101.62s CPU 53.76s WALL ( 12 calls) v_of_rho : 0.54s CPU 0.29s WALL ( 12 calls) v_h : 0.04s CPU 0.02s WALL ( 12 calls) v_xc : 0.50s CPU 0.26s WALL ( 12 calls) newd : 12.23s CPU 8.34s WALL ( 12 calls) mix_rho : 0.59s CPU 0.31s WALL ( 12 calls) Called by c_bands: init_us_2 : 2.22s CPU 1.22s WALL ( 150 calls) cegterg : 296.10s CPU 253.69s WALL ( 72 calls) Called by sum_band: sum_band:bec : 3.35s CPU 1.84s WALL ( 72 calls) addusdens : 4.75s CPU 3.13s WALL ( 12 calls) Called by *egterg: h_psi : 190.89s CPU 147.74s WALL ( 309 calls) s_psi : 19.65s CPU 19.64s WALL ( 309 calls) g_psi : 0.70s CPU 0.67s WALL ( 231 calls) cdiaghg : 31.27s CPU 31.75s WALL ( 297 calls) cegterg:over : 19.69s CPU 19.68s WALL ( 231 calls) cegterg:upda : 16.91s CPU 17.66s WALL ( 231 calls) cegterg:last : 9.42s CPU 9.47s WALL ( 78 calls) cdiaghg:chol : 2.13s CPU 2.17s WALL ( 297 calls) cdiaghg:inve : 1.59s CPU 1.64s WALL ( 297 calls) cdiaghg:para : 3.18s CPU 3.20s WALL ( 594 calls) Called by h_psi: h_psi:vloc : 147.61s CPU 104.80s WALL ( 309 calls) h_psi:vnl : 41.37s CPU 41.37s WALL ( 309 calls) add_vuspsi : 20.87s CPU 20.91s WALL ( 309 calls) General routines calbec : 43.47s CPU 32.11s WALL ( 381 calls) fft : 1.42s CPU 0.73s WALL ( 366 calls) ffts : 0.31s CPU 0.16s WALL ( 96 calls) fftw : 198.92s CPU 128.35s WALL ( 222124 calls) interpolate : 0.70s CPU 0.36s WALL ( 96 calls) Parallel routines fft_scatter : 46.90s CPU 36.83s WALL ( 222586 calls) PWSCF : 7m40.76s CPU 5m59.87s WALL This run was terminated on: 20: 9: 7 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=