Program PWSCF v.5.1.1 starts on 17Oct2015 at 20:12:48 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 20 5 2090 1577 229 Max 25 21 6 2113 1603 248 Sum 1189 1003 283 100915 76081 11491 bravais-lattice index = 14 lattice parameter (alat) = 7.3321 a.u. unit-cell volume = 1026.4783 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.332137 celldm(2)= 1.000000 celldm(3)= 3.006959 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 3.006959 ) 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 0.332562 ) PseudoPot. # 1 for Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Na read from file: /home/autes/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: /home/autes/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 Sn 14.00 118.71000 Sn( 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 ) ( 1.5034794 ) 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 ) ( 1.5034794 ) 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 ) ( 1.5034794 ) 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 ) ( 1.5034794 ) 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 ) ( 1.5034794 ) 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 ) ( 1.5034794 ) 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 C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1108540), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1108540), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1108540), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1108540), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1108540), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1108540), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1108540), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1108540), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 100915 G-vectors FFT dimensions: ( 45, 45, 128) Smooth grid: 76081 G-vectors FFT dimensions: ( 40, 40, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 402, 68) NL pseudopotentials 0.50 Mb ( 201, 164) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2107) G-vector shells 0.01 Mb ( 1012) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.67 Mb ( 402, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.34 Mb ( 164, 2, 68) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 55.98491, renormalised to 56.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 228.7 secs per-process dynamical memory: 47.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.23E-04, avg # of iterations = 2.1 total cpu time spent up to now is 325.1 secs total energy = -548.68638495 Ry Harris-Foulkes estimate = -548.79564826 Ry estimated scf accuracy < 0.28645075 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 2.1 total cpu time spent up to now is 353.1 secs total energy = -548.72397233 Ry Harris-Foulkes estimate = -548.72855266 Ry estimated scf accuracy < 0.02878474 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.14E-05, avg # of iterations = 3.7 total cpu time spent up to now is 361.9 secs total energy = -548.72368138 Ry Harris-Foulkes estimate = -548.72519741 Ry estimated scf accuracy < 0.01037759 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-05, avg # of iterations = 2.9 total cpu time spent up to now is 370.3 secs total energy = -548.72445630 Ry Harris-Foulkes estimate = -548.72463980 Ry estimated scf accuracy < 0.00115563 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-06, avg # of iterations = 4.4 total cpu time spent up to now is 380.3 secs total energy = -548.72461246 Ry Harris-Foulkes estimate = -548.72460756 Ry estimated scf accuracy < 0.00010504 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 2.1 total cpu time spent up to now is 388.3 secs total energy = -548.72462283 Ry Harris-Foulkes estimate = -548.72462318 Ry estimated scf accuracy < 0.00001179 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 2.3 total cpu time spent up to now is 397.3 secs total energy = -548.72462528 Ry Harris-Foulkes estimate = -548.72462516 Ry estimated scf accuracy < 0.00000123 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 2.8 total cpu time spent up to now is 406.7 secs total energy = -548.72462560 Ry Harris-Foulkes estimate = -548.72462561 Ry estimated scf accuracy < 0.00000051 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.08E-10, avg # of iterations = 2.2 total cpu time spent up to now is 415.2 secs total energy = -548.72462572 Ry Harris-Foulkes estimate = -548.72462570 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.71E-11, avg # of iterations = 2.9 total cpu time spent up to now is 424.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9597 PWs) bands (ev): -46.1025 -46.1025 -46.1025 -46.1025 -18.1435 -18.1435 -18.1435 -18.1435 -17.9703 -17.9703 -17.9702 -17.9702 -17.9585 -17.9585 -17.9585 -17.9585 -15.5257 -15.5257 -15.5255 -15.5255 -15.4662 -15.4662 -15.4661 -15.4661 -14.5092 -14.5092 -14.5091 -14.5091 -14.4497 -14.4497 -14.4494 -14.4494 -14.4285 -14.4285 -14.4285 -14.4285 -5.6408 -5.6408 -5.5796 -5.5796 0.0033 0.0033 0.6701 0.6701 4.0073 4.0073 5.5502 5.5502 5.5560 5.5560 5.6663 5.6663 5.6843 5.6843 6.1919 6.1919 7.3650 7.3650 8.1497 8.1497 9.6449 9.6449 9.7153 9.7153 10.0387 10.0387 10.0586 10.0586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1109 ( 9562 PWs) bands (ev): -46.1025 -46.1025 -46.1025 -46.1025 -18.1434 -18.1434 -18.1434 -18.1434 -17.9702 -17.9702 -17.9701 -17.9701 -17.9584 -17.9584 -17.9584 -17.9584 -15.5255 -15.5255 -15.5254 -15.5254 -15.4661 -15.4661 -15.4661 -15.4661 -14.5091 -14.5091 -14.5089 -14.5089 -14.4496 -14.4496 -14.4494 -14.4494 -14.4285 -14.4285 -14.4284 -14.4284 -5.6258 -5.6258 -5.5953 -5.5953 0.1433 0.1433 0.4701 0.4701 4.4423 4.4423 5.3968 5.3968 5.5565 5.5565 5.5959 5.5959 5.6708 5.6708 5.6798 5.6798 7.7882 7.7882 8.0797 8.0797 9.6772 9.6772 9.7052 9.7052 10.0434 10.0434 10.0533 10.0533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 9545 PWs) bands (ev): -46.1024 -46.1024 -46.1024 -46.1024 -18.1448 -18.1448 -18.1443 -18.1443 -17.9710 -17.9710 -17.9704 -17.9704 -17.9607 -17.9606 -17.9606 -17.9606 -15.5236 -15.5236 -15.5236 -15.5235 -15.4678 -15.4677 -15.4644 -15.4644 -14.5068 -14.5068 -14.5051 -14.5051 -14.4520 -14.4519 -14.4517 -14.4517 -14.4276 -14.4274 -14.4248 -14.4246 -5.4146 -5.4069 -5.3564 -5.3484 0.1483 0.1516 0.7293 0.7298 4.0268 4.0536 4.1012 4.1053 4.3482 4.4774 5.2407 5.2521 5.2605 5.2704 6.2017 6.2278 8.1584 8.1648 8.5775 8.6579 9.2397 9.2425 9.7326 9.9210 10.1751 10.2199 10.3271 10.3605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1109 ( 9544 PWs) bands (ev): -46.1024 -46.1024 -46.1024 -46.1024 -18.1448 -18.1448 -18.1443 -18.1443 -17.9711 -17.9710 -17.9705 -17.9704 -17.9606 -17.9606 -17.9606 -17.9606 -15.5236 -15.5236 -15.5236 -15.5235 -15.4678 -15.4677 -15.4645 -15.4644 -14.5068 -14.5067 -14.5051 -14.5051 -14.4520 -14.4519 -14.4517 -14.4517 -14.4276 -14.4274 -14.4248 -14.4247 -5.4004 -5.3926 -5.3713 -5.3633 0.2742 0.2769 0.5608 0.5621 4.0296 4.0519 4.0782 4.0999 4.7794 4.8316 5.2480 5.2526 5.2574 5.2632 5.6709 5.6715 8.3454 8.3542 8.5125 8.5652 9.4131 9.4819 9.6314 9.7930 10.2444 10.2473 10.2981 10.3261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 9494 PWs) bands (ev): -46.1020 -46.1020 -46.1020 -46.1020 -18.1475 -18.1475 -18.1469 -18.1469 -17.9731 -17.9730 -17.9721 -17.9721 -17.9648 -17.9647 -17.9645 -17.9645 -15.5196 -15.5196 -15.5195 -15.5195 -15.4682 -15.4681 -15.4640 -15.4639 -14.5020 -14.5020 -14.4986 -14.4986 -14.4561 -14.4561 -14.4550 -14.4549 -14.4222 -14.4220 -14.4193 -14.4191 -4.7687 -4.7544 -4.7197 -4.7049 0.2162 0.2184 0.4189 0.4215 2.4500 2.5389 2.9151 2.9998 4.5918 4.6076 4.6408 4.6522 4.8063 4.8136 5.7868 5.8701 7.2442 7.2508 7.9016 7.9990 8.9892 9.0340 9.8232 9.9565 10.3214 10.3780 10.4735 10.4860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1109 ( 9509 PWs) bands (ev): -46.1021 -46.1021 -46.1020 -46.1020 -18.1476 -18.1475 -18.1469 -18.1469 -17.9731 -17.9731 -17.9722 -17.9721 -17.9648 -17.9648 -17.9645 -17.9645 -15.5197 -15.5196 -15.5196 -15.5195 -15.4682 -15.4682 -15.4640 -15.4640 -14.5020 -14.5020 -14.4986 -14.4986 -14.4562 -14.4561 -14.4551 -14.4550 -14.4221 -14.4221 -14.4193 -14.4192 -4.7566 -4.7423 -4.7321 -4.7175 0.2679 0.2700 0.3694 0.3717 2.5315 2.6189 2.7527 2.8377 4.6125 4.6250 4.6322 4.6437 5.1026 5.1268 5.5927 5.6553 7.3302 7.3543 7.6474 7.7163 9.1430 9.1968 9.4548 9.5330 10.4588 10.4651 10.6368 10.6374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 9494 PWs) bands (ev): -46.1018 -46.1018 -46.1018 -46.1018 -18.1498 -18.1496 -18.1495 -18.1493 -17.9757 -17.9754 -17.9752 -17.9750 -17.9668 -17.9666 -17.9666 -17.9665 -15.5167 -15.5167 -15.5167 -15.5166 -15.4673 -15.4672 -15.4654 -15.4653 -14.4987 -14.4986 -14.4967 -14.4966 -14.4573 -14.4571 -14.4565 -14.4563 -14.4166 -14.4164 -14.4155 -14.4154 -3.9471 -3.9355 -3.9211 -3.9095 -0.6709 -0.6602 -0.6531 -0.6422 2.6328 2.6968 3.0338 3.0713 4.2137 4.2224 4.2470 4.2589 4.8058 4.8259 4.8927 4.9621 6.8582 6.9018 7.8345 7.8799 8.0818 8.1340 8.9881 9.0171 10.2301 10.2305 10.6357 10.6444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1109 ( 9467 PWs) bands (ev): -46.1018 -46.1018 -46.1018 -46.1018 -18.1496 -18.1496 -18.1494 -18.1493 -17.9755 -17.9754 -17.9751 -17.9750 -17.9667 -17.9666 -17.9665 -17.9665 -15.5167 -15.5167 -15.5167 -15.5166 -15.4672 -15.4671 -15.4653 -15.4652 -14.4986 -14.4986 -14.4967 -14.4966 -14.4572 -14.4571 -14.4564 -14.4563 -14.4164 -14.4164 -14.4153 -14.4153 -3.9407 -3.9291 -3.9277 -3.9160 -0.6669 -0.6580 -0.6561 -0.6471 2.7297 2.7896 2.9313 2.9788 4.2212 4.2318 4.2375 4.2500 4.7767 4.8155 4.8507 4.9077 7.1325 7.1821 7.6233 7.6724 8.3549 8.4070 8.7953 8.8378 10.2784 10.3032 10.3341 10.3511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 9517 PWs) bands (ev): -46.1021 -46.1021 -46.1021 -46.1021 -18.1468 -18.1467 -18.1462 -18.1461 -17.9723 -17.9722 -17.9714 -17.9713 -17.9640 -17.9640 -17.9637 -17.9637 -15.5226 -15.5226 -15.5186 -15.5186 -15.4683 -15.4683 -15.4639 -15.4639 -14.5046 -14.5046 -14.4983 -14.4983 -14.4559 -14.4558 -14.4540 -14.4538 -14.4241 -14.4240 -14.4208 -14.4207 -4.9751 -4.9622 -4.9227 -4.9093 0.2894 0.2907 0.6314 0.6326 2.8808 2.9647 3.2509 3.3321 4.2616 4.2803 4.3909 4.3965 4.6669 4.6724 6.0459 6.1041 8.3291 8.3306 8.6844 8.7475 9.2012 9.2140 9.4887 9.5182 10.0982 10.2780 10.3895 10.4470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1109 ( 9536 PWs) bands (ev): -46.1022 -46.1022 -46.1021 -46.1021 -18.1468 -18.1468 -18.1462 -18.1461 -17.9723 -17.9722 -17.9714 -17.9713 -17.9640 -17.9640 -17.9638 -17.9637 -15.5226 -15.5226 -15.5186 -15.5186 -15.4684 -15.4683 -15.4640 -15.4639 -14.5047 -14.5046 -14.4983 -14.4983 -14.4559 -14.4559 -14.4540 -14.4540 -14.4241 -14.4240 -14.4208 -14.4207 -4.9623 -4.9493 -4.9360 -4.9228 0.3717 0.3723 0.5425 0.5432 2.9326 3.0117 3.1085 3.1861 4.2764 4.2803 4.3969 4.3978 5.0530 5.0576 5.7301 5.7626 8.3191 8.3191 8.4295 8.4529 9.4618 9.4716 9.5793 9.6013 10.0960 10.2202 10.2732 10.3335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 9475 PWs) bands (ev): -46.1019 -46.1019 -46.1018 -46.1018 -18.1492 -18.1491 -18.1486 -18.1486 -17.9742 -17.9741 -17.9734 -17.9733 -17.9674 -17.9673 -17.9670 -17.9669 -15.5213 -15.5212 -15.5126 -15.5126 -15.4683 -15.4682 -15.4643 -15.4643 -14.5025 -14.5025 -14.4908 -14.4908 -14.4605 -14.4604 -14.4551 -14.4550 -14.4187 -14.4185 -14.4168 -14.4166 -4.2025 -4.1870 -4.1636 -4.1477 -0.1991 -0.1905 -0.1764 -0.1668 2.5162 2.5993 2.9792 3.0532 3.4743 3.4960 3.5724 3.6041 5.0394 5.0691 5.3527 5.4267 7.4930 7.5099 8.3916 8.4181 8.8773 8.9181 9.5403 9.6553 9.6983 9.8305 10.0169 10.0679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1109 ( 9491 PWs) bands (ev): -46.1019 -46.1019 -46.1018 -46.1018 -18.1492 -18.1492 -18.1487 -18.1486 -17.9742 -17.9741 -17.9734 -17.9734 -17.9674 -17.9673 -17.9670 -17.9670 -15.5213 -15.5213 -15.5126 -15.5126 -15.4683 -15.4683 -15.4643 -15.4643 -14.5026 -14.5026 -14.4908 -14.4908 -14.4605 -14.4604 -14.4551 -14.4550 -14.4186 -14.4186 -14.4168 -14.4167 -4.1933 -4.1795 -4.1713 -4.1573 -0.1933 -0.1856 -0.1802 -0.1720 2.6190 2.7012 2.8504 2.9295 3.4715 3.4929 3.5485 3.5688 5.1604 5.2020 5.3157 5.3791 7.6563 7.6849 8.1163 8.1580 8.9985 9.0385 9.4122 9.4642 9.6963 9.7849 9.8510 9.9372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 9488 PWs) bands (ev): -46.1017 -46.1017 -46.1017 -46.1017 -18.1503 -18.1503 -18.1499 -18.1499 -17.9752 -17.9752 -17.9749 -17.9749 -17.9684 -17.9684 -17.9681 -17.9681 -15.5207 -15.5206 -15.5102 -15.5101 -15.4681 -15.4681 -15.4649 -15.4648 -14.5016 -14.5016 -14.4883 -14.4883 -14.4623 -14.4622 -14.4552 -14.4550 -14.4158 -14.4157 -14.4153 -14.4152 -3.6459 -3.6438 -3.6285 -3.6263 -0.8770 -0.8767 -0.8424 -0.8418 2.7681 2.7913 2.8717 2.8801 3.5462 3.5746 3.6267 3.6483 4.6902 4.6996 4.8587 4.8989 7.6091 7.6204 7.9015 7.9275 8.8083 8.8429 9.0241 9.1440 9.6543 9.6549 9.6748 9.8035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1109 ( 9493 PWs) bands (ev): -46.1017 -46.1017 -46.1017 -46.1017 -18.1503 -18.1503 -18.1499 -18.1499 -17.9751 -17.9751 -17.9750 -17.9749 -17.9684 -17.9684 -17.9681 -17.9681 -15.5207 -15.5206 -15.5101 -15.5101 -15.4681 -15.4681 -15.4649 -15.4649 -14.5016 -14.5016 -14.4883 -14.4883 -14.4623 -14.4622 -14.4552 -14.4551 -14.4158 -14.4158 -14.4153 -14.4152 -3.6447 -3.6435 -3.6287 -3.6275 -0.8690 -0.8686 -0.8515 -0.8510 2.7780 2.7893 2.8796 2.8833 3.5701 3.5861 3.6510 3.6613 4.6812 4.6850 4.7577 4.7870 7.7745 7.7786 7.9992 8.0139 8.8533 8.8815 9.0673 9.2290 9.5646 9.6350 9.6377 9.6779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 9490 PWs) bands (ev): -46.1017 -46.1017 -46.1017 -46.1017 -18.1505 -18.1505 -18.1500 -18.1500 -17.9738 -17.9736 -17.9735 -17.9733 -17.9707 -17.9706 -17.9702 -17.9702 -15.5221 -15.5220 -15.5068 -15.5068 -15.4691 -15.4691 -15.4643 -15.4643 -14.5018 -14.5018 -14.4812 -14.4812 -14.4674 -14.4672 -14.4559 -14.4557 -14.4162 -14.4161 -14.4158 -14.4157 -3.5459 -3.5405 -3.5167 -3.5113 -0.7914 -0.7848 -0.7494 -0.7432 2.2431 2.2439 2.3641 2.3644 3.3444 3.4054 3.6762 3.7203 4.7023 4.7524 5.0643 5.0773 7.7027 7.7399 7.8656 7.8740 8.2925 8.3141 9.3768 9.4008 9.5899 9.6045 10.8472 10.8893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1109 ( 9496 PWs) bands (ev): -46.1017 -46.1017 -46.1017 -46.1017 -18.1505 -18.1505 -18.1500 -18.1500 -17.9737 -17.9737 -17.9734 -17.9734 -17.9707 -17.9706 -17.9702 -17.9702 -15.5221 -15.5220 -15.5068 -15.5068 -15.4692 -15.4691 -15.4643 -15.4643 -14.5018 -14.5018 -14.4812 -14.4812 -14.4673 -14.4672 -14.4558 -14.4557 -14.4162 -14.4162 -14.4158 -14.4158 -3.5432 -3.5402 -3.5171 -3.5140 -0.7812 -0.7748 -0.7601 -0.7539 2.2406 2.2409 2.3612 2.3612 3.4285 3.4824 3.6064 3.6519 4.7792 4.8219 4.9552 4.9794 7.5935 7.6153 7.7111 7.7201 8.7495 8.7776 9.4484 9.4898 9.9196 9.9504 10.3360 10.3881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5712 ev ! total energy = -548.72462574 Ry Harris-Foulkes estimate = -548.72462573 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -304.87186991 Ry hartree contribution = 178.23432742 Ry xc contribution = -134.54600890 Ry ewald contribution = -287.54107435 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file NaSnP.save init_run : 81.74s CPU 137.47s WALL ( 1 calls) electrons : 174.34s CPU 195.69s WALL ( 1 calls) Called by init_run: wfcinit : 64.40s CPU 68.43s WALL ( 1 calls) potinit : 4.13s CPU 11.34s WALL ( 1 calls) Called by electrons: c_bands : 153.61s CPU 169.78s WALL ( 11 calls) sum_band : 12.78s CPU 13.60s WALL ( 11 calls) v_of_rho : 2.40s CPU 5.60s WALL ( 11 calls) v_h : 0.24s CPU 0.24s WALL ( 11 calls) v_xc : 2.12s CPU 4.16s WALL ( 11 calls) newd : 5.08s CPU 6.09s WALL ( 11 calls) mix_rho : 0.41s CPU 2.76s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.29s WALL ( 368 calls) cegterg : 147.66s CPU 161.24s WALL ( 176 calls) Called by sum_band: sum_band:bec : 0.98s CPU 1.04s WALL ( 176 calls) addusdens : 1.55s CPU 1.64s WALL ( 11 calls) Called by *egterg: h_psi : 155.95s CPU 167.80s WALL ( 687 calls) s_psi : 4.64s CPU 4.66s WALL ( 687 calls) g_psi : 0.10s CPU 0.11s WALL ( 495 calls) cdiaghg : 17.39s CPU 19.09s WALL ( 655 calls) cegterg:over : 8.15s CPU 8.34s WALL ( 495 calls) cegterg:upda : 1.52s CPU 1.68s WALL ( 495 calls) cegterg:last : 0.89s CPU 0.94s WALL ( 176 calls) Called by h_psi: h_psi:vloc : 142.77s CPU 153.07s WALL ( 687 calls) h_psi:vnl : 13.08s CPU 14.60s WALL ( 687 calls) add_vuspsi : 3.59s CPU 3.97s WALL ( 687 calls) General routines calbec : 11.70s CPU 12.72s WALL ( 863 calls) fft : 3.64s CPU 9.86s WALL ( 335 calls) ffts : 0.69s CPU 1.34s WALL ( 88 calls) fftw : 148.34s CPU 157.91s WALL ( 141100 calls) interpolate : 1.37s CPU 2.04s WALL ( 88 calls) Parallel routines fft_scatter : 136.15s CPU 143.66s WALL ( 141523 calls) PWSCF : 4m31.93s CPU 7m15.99s WALL This run was terminated on: 20:19:59 17Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=