Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:54: 6 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 45 27 7 2561 1231 176 Max 46 28 8 2564 1255 183 Sum 3251 2009 559 184521 89535 12959 bravais-lattice index = 14 lattice parameter (alat) = 9.5167 a.u. unit-cell volume = 1874.3958 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 50.0000 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)= 9.516660 celldm(2)= 1.394162 celldm(3)= 1.569301 celldm(4)= -0.006458 celldm(5)= -0.108346 celldm(6)= -0.012566 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.017519 1.394052 0.000000 ) a(3) = ( -0.170028 -0.012272 1.560015 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.012567 0.109090 ) b(2) = ( 0.000000 0.717333 0.005643 ) b(3) = ( 0.000000 0.000000 0.641020 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 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. # 4 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Sb 5.00 121.76000 Sb( 1.00) F 7.00 18.99840 F( 1.00) 2 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 23 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 0.2136732), wk = 0.0444444 k( 3) = ( 0.0000000 0.2391111 0.0018809), wk = 0.0444444 k( 4) = ( 0.0000000 0.2391111 0.2155541), wk = 0.0444444 k( 5) = ( 0.0000000 0.2391111 -0.2117923), wk = 0.0444444 k( 6) = ( 0.2000000 0.0025134 0.0218180), wk = 0.0444444 k( 7) = ( 0.2000000 0.0025134 0.2354913), wk = 0.0444444 k( 8) = ( 0.2000000 0.0025134 -0.1918552), wk = 0.0444444 k( 9) = ( 0.2000000 0.2416245 0.0236990), wk = 0.0444444 k( 10) = ( 0.2000000 0.2416245 0.2373722), wk = 0.0444444 k( 11) = ( 0.2000000 0.2416245 -0.1899742), wk = 0.0444444 k( 12) = ( 0.2000000 -0.2365977 0.0199371), wk = 0.0444444 k( 13) = ( 0.2000000 -0.2365977 0.2336103), wk = 0.0444444 k( 14) = ( 0.2000000 -0.2365977 -0.1937361), wk = 0.0444444 k( 15) = ( 0.4000000 0.0050268 0.0436361), wk = 0.0444444 k( 16) = ( 0.4000000 0.0050268 0.2573093), wk = 0.0444444 k( 17) = ( 0.4000000 0.0050268 -0.1700371), wk = 0.0444444 k( 18) = ( 0.4000000 0.2441379 0.0455170), wk = 0.0444444 k( 19) = ( 0.4000000 0.2441379 0.2591902), wk = 0.0444444 k( 20) = ( 0.4000000 0.2441379 -0.1681562), wk = 0.0444444 k( 21) = ( 0.4000000 -0.2340843 0.0417552), wk = 0.0444444 k( 22) = ( 0.4000000 -0.2340843 0.2554284), wk = 0.0444444 k( 23) = ( 0.4000000 -0.2340843 -0.1719181), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0444444 k( 10) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0444444 k( 11) = ( 0.2000000 0.3333333 -0.3333333), wk = 0.0444444 k( 12) = ( 0.2000000 -0.3333333 -0.0000000), wk = 0.0444444 k( 13) = ( 0.2000000 -0.3333333 0.3333333), wk = 0.0444444 k( 14) = ( 0.2000000 -0.3333333 -0.3333333), wk = 0.0444444 k( 15) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0444444 k( 16) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0444444 k( 17) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0444444 k( 18) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0444444 k( 19) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0444444 k( 20) = ( 0.4000000 0.3333333 -0.3333333), wk = 0.0444444 k( 21) = ( 0.4000000 -0.3333333 -0.0000000), wk = 0.0444444 k( 22) = ( 0.4000000 -0.3333333 0.3333333), wk = 0.0444444 k( 23) = ( 0.4000000 -0.3333333 -0.3333333), wk = 0.0444444 Dense grid: 184521 G-vectors FFT dimensions: ( 60, 80, 90) Smooth grid: 89535 G-vectors FFT dimensions: ( 45, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 322, 144) NL pseudopotentials 0.73 Mb ( 161, 296) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.02 Mb ( 2563) G-vector shells 0.02 Mb ( 2521) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.83 Mb ( 322, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.30 Mb ( 296, 2, 144) Arrays for rho mixing 1.17 Mb ( 9600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 119.99881, renormalised to 120.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 65.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 19.2 secs total energy = -754.11886647 Ry Harris-Foulkes estimate = -756.48737637 Ry estimated scf accuracy < 3.21495580 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 3.0 total cpu time spent up to now is 34.6 secs total energy = -753.30476892 Ry Harris-Foulkes estimate = -758.14847843 Ry estimated scf accuracy < 14.03473955 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 3.0 total cpu time spent up to now is 48.1 secs total energy = -755.50702214 Ry Harris-Foulkes estimate = -756.11559079 Ry estimated scf accuracy < 1.67222967 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 2.0 total cpu time spent up to now is 58.1 secs total energy = -755.61961575 Ry Harris-Foulkes estimate = -755.70367659 Ry estimated scf accuracy < 0.41561526 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 3.0 total cpu time spent up to now is 68.9 secs total energy = -755.57611291 Ry Harris-Foulkes estimate = -755.67249448 Ry estimated scf accuracy < 0.61104055 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 1.0 negative rho (up, down): 3.498E-04 0.000E+00 total cpu time spent up to now is 77.9 secs total energy = -755.62024697 Ry Harris-Foulkes estimate = -755.64899210 Ry estimated scf accuracy < 0.12897780 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 3.2 negative rho (up, down): 8.825E-03 0.000E+00 total cpu time spent up to now is 89.2 secs total energy = -755.63894530 Ry Harris-Foulkes estimate = -755.63579881 Ry estimated scf accuracy < 0.03974494 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-05, avg # of iterations = 2.9 negative rho (up, down): 3.001E-02 0.000E+00 total cpu time spent up to now is 101.5 secs total energy = -755.66434006 Ry Harris-Foulkes estimate = -755.65001288 Ry estimated scf accuracy < 0.06235760 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-05, avg # of iterations = 2.0 negative rho (up, down): 5.418E-04 0.000E+00 total cpu time spent up to now is 112.4 secs total energy = -755.59458699 Ry Harris-Foulkes estimate = -755.67184618 Ry estimated scf accuracy < 0.07171611 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-05, avg # of iterations = 2.2 negative rho (up, down): 9.449E-05 0.000E+00 total cpu time spent up to now is 124.5 secs total energy = -755.62115467 Ry Harris-Foulkes estimate = -755.62941477 Ry estimated scf accuracy < 0.02889775 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-05, avg # of iterations = 2.0 negative rho (up, down): 1.738E-04 0.000E+00 total cpu time spent up to now is 135.1 secs total energy = -755.62527034 Ry Harris-Foulkes estimate = -755.62740604 Ry estimated scf accuracy < 0.03415323 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-05, avg # of iterations = 1.0 negative rho (up, down): 1.169E-03 0.000E+00 total cpu time spent up to now is 144.2 secs total energy = -755.62503323 Ry Harris-Foulkes estimate = -755.62583115 Ry estimated scf accuracy < 0.01605469 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 2.0 negative rho (up, down): 6.800E-05 0.000E+00 total cpu time spent up to now is 154.7 secs total energy = -755.62299685 Ry Harris-Foulkes estimate = -755.62640685 Ry estimated scf accuracy < 0.00755496 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-06, avg # of iterations = 2.3 negative rho (up, down): 1.561E-03 0.000E+00 total cpu time spent up to now is 165.9 secs total energy = -755.62034770 Ry Harris-Foulkes estimate = -755.62455448 Ry estimated scf accuracy < 0.00859135 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-06, avg # of iterations = 2.3 negative rho (up, down): 6.839E-05 0.000E+00 total cpu time spent up to now is 177.8 secs total energy = -755.61189179 Ry Harris-Foulkes estimate = -755.62931534 Ry estimated scf accuracy < 0.09898946 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-06, avg # of iterations = 2.0 negative rho (up, down): 1.632E-04 0.000E+00 total cpu time spent up to now is 189.5 secs total energy = -755.62349405 Ry Harris-Foulkes estimate = -755.62360573 Ry estimated scf accuracy < 0.00546029 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-06, avg # of iterations = 2.0 negative rho (up, down): 2.308E-04 0.000E+00 total cpu time spent up to now is 199.6 secs total energy = -755.62370837 Ry Harris-Foulkes estimate = -755.62374769 Ry estimated scf accuracy < 0.00319300 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 2.0 negative rho (up, down): 9.906E-04 0.000E+00 total cpu time spent up to now is 209.7 secs total energy = -755.62494449 Ry Harris-Foulkes estimate = -755.62389332 Ry estimated scf accuracy < 0.00282784 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-06, avg # of iterations = 2.0 negative rho (up, down): 5.292E-05 0.000E+00 total cpu time spent up to now is 220.8 secs total energy = -755.62116109 Ry Harris-Foulkes estimate = -755.62606832 Ry estimated scf accuracy < 0.00299025 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-06, avg # of iterations = 2.0 total cpu time spent up to now is 232.4 secs total energy = -755.62238236 Ry Harris-Foulkes estimate = -755.62319161 Ry estimated scf accuracy < 0.00196047 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 2.0 total cpu time spent up to now is 243.3 secs total energy = -755.62255460 Ry Harris-Foulkes estimate = -755.62285508 Ry estimated scf accuracy < 0.00273921 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 2.0 negative rho (up, down): 7.462E-05 0.000E+00 total cpu time spent up to now is 253.8 secs total energy = -755.62282018 Ry Harris-Foulkes estimate = -755.62279799 Ry estimated scf accuracy < 0.00127289 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 2.0 negative rho (up, down): 7.862E-05 0.000E+00 total cpu time spent up to now is 265.2 secs total energy = -755.62338670 Ry Harris-Foulkes estimate = -755.62340880 Ry estimated scf accuracy < 0.00080396 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 274.8 secs total energy = -755.62236132 Ry Harris-Foulkes estimate = -755.62338985 Ry estimated scf accuracy < 0.00078583 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-07, avg # of iterations = 2.0 negative rho (up, down): 4.128E-05 0.000E+00 total cpu time spent up to now is 286.5 secs total energy = -755.62318890 Ry Harris-Foulkes estimate = -755.62291230 Ry estimated scf accuracy < 0.00039595 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-07, avg # of iterations = 2.0 negative rho (up, down): 1.795E-04 0.000E+00 total cpu time spent up to now is 298.3 secs total energy = -755.62351382 Ry Harris-Foulkes estimate = -755.62347279 Ry estimated scf accuracy < 0.00269556 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-07, avg # of iterations = 2.0 negative rho (up, down): 6.577E-05 0.000E+00 total cpu time spent up to now is 310.2 secs total energy = -755.62335242 Ry Harris-Foulkes estimate = -755.62386488 Ry estimated scf accuracy < 0.00083287 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-07, avg # of iterations = 2.0 total cpu time spent up to now is 321.3 secs total energy = -755.62180780 Ry Harris-Foulkes estimate = -755.62348468 Ry estimated scf accuracy < 0.00080469 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-07, avg # of iterations = 3.0 total cpu time spent up to now is 335.4 secs total energy = -755.62275613 Ry Harris-Foulkes estimate = -755.62273524 Ry estimated scf accuracy < 0.00029920 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 2.0 total cpu time spent up to now is 345.8 secs total energy = -755.62278850 Ry Harris-Foulkes estimate = -755.62278243 Ry estimated scf accuracy < 0.00018810 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 1.9 total cpu time spent up to now is 355.6 secs total energy = -755.62279188 Ry Harris-Foulkes estimate = -755.62279149 Ry estimated scf accuracy < 0.00020261 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 1.0 total cpu time spent up to now is 364.7 secs total energy = -755.62286459 Ry Harris-Foulkes estimate = -755.62279224 Ry estimated scf accuracy < 0.00019809 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 375.7 secs total energy = -755.62293429 Ry Harris-Foulkes estimate = -755.62291863 Ry estimated scf accuracy < 0.00035828 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 386.0 secs total energy = -755.62273858 Ry Harris-Foulkes estimate = -755.62294324 Ry estimated scf accuracy < 0.00030624 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 3.0 total cpu time spent up to now is 401.2 secs total energy = -755.62368361 Ry Harris-Foulkes estimate = -755.62346217 Ry estimated scf accuracy < 0.00087383 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 412.5 secs total energy = -755.62377090 Ry Harris-Foulkes estimate = -755.62377987 Ry estimated scf accuracy < 0.00152708 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 423.0 secs total energy = -755.62329306 Ry Harris-Foulkes estimate = -755.62378192 Ry estimated scf accuracy < 0.00134881 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 434.7 secs total energy = -755.62306073 Ry Harris-Foulkes estimate = -755.62343926 Ry estimated scf accuracy < 0.00135142 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 446.6 secs total energy = -755.62296390 Ry Harris-Foulkes estimate = -755.62324679 Ry estimated scf accuracy < 0.00075793 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 457.7 secs total energy = -755.62208829 Ry Harris-Foulkes estimate = -755.62304241 Ry estimated scf accuracy < 0.00079763 Ry iteration # 41 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 3.0 total cpu time spent up to now is 471.7 secs total energy = -755.62264333 Ry Harris-Foulkes estimate = -755.62257642 Ry estimated scf accuracy < 0.00005522 Ry iteration # 42 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 486.2 secs total energy = -755.62287267 Ry Harris-Foulkes estimate = -755.62279896 Ry estimated scf accuracy < 0.00035776 Ry iteration # 43 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 498.3 secs total energy = -755.62251362 Ry Harris-Foulkes estimate = -755.62291832 Ry estimated scf accuracy < 0.00027402 Ry iteration # 44 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 512.1 secs total energy = -755.62247795 Ry Harris-Foulkes estimate = -755.62265619 Ry estimated scf accuracy < 0.00017681 Ry iteration # 45 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 526.2 secs total energy = -755.62262145 Ry Harris-Foulkes estimate = -755.62260272 Ry estimated scf accuracy < 0.00007354 Ry iteration # 46 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 536.9 secs total energy = -755.62263162 Ry Harris-Foulkes estimate = -755.62263445 Ry estimated scf accuracy < 0.00011931 Ry iteration # 47 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 547.8 secs total energy = -755.62262427 Ry Harris-Foulkes estimate = -755.62264499 Ry estimated scf accuracy < 0.00006950 Ry iteration # 48 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 558.4 secs total energy = -755.62261037 Ry Harris-Foulkes estimate = -755.62263051 Ry estimated scf accuracy < 0.00007952 Ry iteration # 49 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 569.9 secs total energy = -755.62264456 Ry Harris-Foulkes estimate = -755.62264782 Ry estimated scf accuracy < 0.00007723 Ry iteration # 50 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 1.0 total cpu time spent up to now is 579.3 secs total energy = -755.62259400 Ry Harris-Foulkes estimate = -755.62264524 Ry estimated scf accuracy < 0.00007991 Ry iteration # 51 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 591.0 secs total energy = -755.62266483 Ry Harris-Foulkes estimate = -755.62264121 Ry estimated scf accuracy < 0.00007778 Ry iteration # 52 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 602.0 secs total energy = -755.62266057 Ry Harris-Foulkes estimate = -755.62267810 Ry estimated scf accuracy < 0.00008626 Ry iteration # 53 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 613.7 secs total energy = -755.62277783 Ry Harris-Foulkes estimate = -755.62270840 Ry estimated scf accuracy < 0.00011248 Ry iteration # 54 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 624.8 secs total energy = -755.62280305 Ry Harris-Foulkes estimate = -755.62280710 Ry estimated scf accuracy < 0.00035555 Ry iteration # 55 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.8 total cpu time spent up to now is 638.2 secs total energy = -755.62288767 Ry Harris-Foulkes estimate = -755.62289840 Ry estimated scf accuracy < 0.00031008 Ry iteration # 56 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 648.6 secs total energy = -755.62288884 Ry Harris-Foulkes estimate = -755.62289094 Ry estimated scf accuracy < 0.00030003 Ry iteration # 57 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 1.0 total cpu time spent up to now is 657.7 secs total energy = -755.62280141 Ry Harris-Foulkes estimate = -755.62288950 Ry estimated scf accuracy < 0.00031604 Ry iteration # 58 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 669.0 secs total energy = -755.62279232 Ry Harris-Foulkes estimate = -755.62282557 Ry estimated scf accuracy < 0.00026777 Ry iteration # 59 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 679.8 secs total energy = -755.62281168 Ry Harris-Foulkes estimate = -755.62280019 Ry estimated scf accuracy < 0.00022582 Ry iteration # 60 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 690.8 secs total energy = -755.62283046 Ry Harris-Foulkes estimate = -755.62282412 Ry estimated scf accuracy < 0.00025705 Ry iteration # 61 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 701.7 secs total energy = -755.62276107 Ry Harris-Foulkes estimate = -755.62283656 Ry estimated scf accuracy < 0.00031468 Ry iteration # 62 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 715.7 secs total energy = -755.62285556 Ry Harris-Foulkes estimate = -755.62289303 Ry estimated scf accuracy < 0.00027085 Ry iteration # 63 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 731.5 secs total energy = -755.62321107 Ry Harris-Foulkes estimate = -755.62326632 Ry estimated scf accuracy < 0.00137554 Ry iteration # 64 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 745.7 secs total energy = -755.62359141 Ry Harris-Foulkes estimate = -755.62332754 Ry estimated scf accuracy < 0.00063032 Ry iteration # 65 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 760.7 secs total energy = -755.62402100 Ry Harris-Foulkes estimate = -755.62395128 Ry estimated scf accuracy < 0.00125645 Ry iteration # 66 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 772.0 secs total energy = -755.62412878 Ry Harris-Foulkes estimate = -755.62404934 Ry estimated scf accuracy < 0.00147906 Ry iteration # 67 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 786.0 secs total energy = -755.62422315 Ry Harris-Foulkes estimate = -755.62422648 Ry estimated scf accuracy < 0.00153834 Ry iteration # 68 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 1.9 negative rho (up, down): 1.694E-07 0.000E+00 total cpu time spent up to now is 795.8 secs total energy = -755.62422600 Ry Harris-Foulkes estimate = -755.62422408 Ry estimated scf accuracy < 0.00153953 Ry iteration # 69 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 negative rho (up, down): 7.117E-06 0.000E+00 total cpu time spent up to now is 807.8 secs total energy = -755.62439058 Ry Harris-Foulkes estimate = -755.62427142 Ry estimated scf accuracy < 0.00167079 Ry iteration # 70 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 negative rho (up, down): 1.187E-06 0.000E+00 total cpu time spent up to now is 821.7 secs total energy = -755.62441784 Ry Harris-Foulkes estimate = -755.62448647 Ry estimated scf accuracy < 0.00201154 Ry iteration # 71 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 negative rho (up, down): 2.121E-04 0.000E+00 total cpu time spent up to now is 833.2 secs total energy = -755.62386711 Ry Harris-Foulkes estimate = -755.62444554 Ry estimated scf accuracy < 0.00208416 Ry iteration # 72 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 negative rho (up, down): 4.234E-04 0.000E+00 total cpu time spent up to now is 849.5 secs total energy = -755.62527765 Ry Harris-Foulkes estimate = -755.62508942 Ry estimated scf accuracy < 0.00201880 Ry iteration # 73 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 negative rho (up, down): 9.448E-04 0.000E+00 total cpu time spent up to now is 864.1 secs total energy = -755.62582969 Ry Harris-Foulkes estimate = -755.62540431 Ry estimated scf accuracy < 0.00264845 Ry iteration # 74 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 negative rho (up, down): 9.621E-04 0.000E+00 total cpu time spent up to now is 880.5 secs total energy = -755.62660660 Ry Harris-Foulkes estimate = -755.62646782 Ry estimated scf accuracy < 0.00298437 Ry iteration # 75 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.4 negative rho (up, down): 8.166E-04 0.000E+00 total cpu time spent up to now is 892.6 secs total energy = -755.62665900 Ry Harris-Foulkes estimate = -755.62664373 Ry estimated scf accuracy < 0.00302615 Ry iteration # 76 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 negative rho (up, down): 1.569E-03 0.000E+00 total cpu time spent up to now is 906.5 secs total energy = -755.62661887 Ry Harris-Foulkes estimate = -755.62674212 Ry estimated scf accuracy < 0.00361076 Ry iteration # 77 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 negative rho (up, down): 8.894E-04 0.000E+00 total cpu time spent up to now is 922.7 secs total energy = -755.62687617 Ry Harris-Foulkes estimate = -755.62740405 Ry estimated scf accuracy < 0.00348142 Ry iteration # 78 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 negative rho (up, down): 5.803E-03 0.000E+00 total cpu time spent up to now is 938.7 secs total energy = -755.63158518 Ry Harris-Foulkes estimate = -755.62747695 Ry estimated scf accuracy < 0.00411600 Ry iteration # 79 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.0 negative rho (up, down): 6.848E-03 0.000E+00 total cpu time spent up to now is 959.0 secs total energy = -755.63568084 Ry Harris-Foulkes estimate = -755.63491793 Ry estimated scf accuracy < 0.01749307 Ry iteration # 80 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 negative rho (up, down): 6.570E-03 0.000E+00 total cpu time spent up to now is 974.9 secs total energy = -755.61547814 Ry Harris-Foulkes estimate = -755.63610432 Ry estimated scf accuracy < 0.01335029 Ry iteration # 81 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.0 negative rho (up, down): 1.462E-02 0.000E+00 total cpu time spent up to now is 995.8 secs total energy = -755.63226288 Ry Harris-Foulkes estimate = -755.62918999 Ry estimated scf accuracy < 0.00755440 Ry iteration # 82 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.0 negative rho (up, down): 2.206E-02 0.000E+00 total cpu time spent up to now is 1017.0 secs total energy = -755.63665170 Ry Harris-Foulkes estimate = -755.63617199 Ry estimated scf accuracy < 0.02166256 Ry iteration # 83 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.0 negative rho (up, down): 1.266E-02 0.000E+00 total cpu time spent up to now is 1037.5 secs total energy = -755.63202715 Ry Harris-Foulkes estimate = -755.63834060 Ry estimated scf accuracy < 0.01580023 Ry iteration # 84 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.3 negative rho (up, down): 8.494E-03 0.000E+00 total cpu time spent up to now is 1055.5 secs total energy = -755.62400290 Ry Harris-Foulkes estimate = -755.63333428 Ry estimated scf accuracy < 0.01232421 Ry iteration # 85 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.0 negative rho (up, down): 1.278E-02 0.000E+00 total cpu time spent up to now is 1077.5 secs total energy = -755.63158043 Ry Harris-Foulkes estimate = -755.63043793 Ry estimated scf accuracy < 0.00957893 Ry iteration # 86 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.4 negative rho (up, down): 1.416E-02 0.000E+00 total cpu time spent up to now is 1096.1 secs total energy = -755.63339414 Ry Harris-Foulkes estimate = -755.63303160 Ry estimated scf accuracy < 0.01309746 Ry iteration # 87 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 negative rho (up, down): 2.589E-02 0.000E+00 total cpu time spent up to now is 1112.8 secs total energy = -755.63920955 Ry Harris-Foulkes estimate = -755.63409943 Ry estimated scf accuracy < 0.01126707 Ry iteration # 88 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.0 negative rho (up, down): 2.246E-02 0.000E+00 total cpu time spent up to now is 1133.4 secs total energy = -755.64280741 Ry Harris-Foulkes estimate = -755.64947333 Ry estimated scf accuracy < 0.02610845 Ry iteration # 89 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.0 negative rho (up, down): 3.056E-02 0.000E+00 total cpu time spent up to now is 1153.0 secs total energy = -755.63865936 Ry Harris-Foulkes estimate = -755.64386449 Ry estimated scf accuracy < 0.02419588 Ry iteration # 90 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.0 negative rho (up, down): 6.726E-02 0.000E+00 total cpu time spent up to now is 1174.4 secs total energy = -755.64842368 Ry Harris-Foulkes estimate = -755.64379176 Ry estimated scf accuracy < 0.03230967 Ry iteration # 91 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.0 negative rho (up, down): 7.377E-02 0.000E+00 total cpu time spent up to now is 1195.9 secs total energy = -755.66978795 Ry Harris-Foulkes estimate = -755.66743011 Ry estimated scf accuracy < 0.10152364 Ry iteration # 92 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.1 negative rho (up, down): 1.704E-02 0.000E+00 total cpu time spent up to now is 1213.7 secs total energy = -755.59970677 Ry Harris-Foulkes estimate = -755.67072525 Ry estimated scf accuracy < 0.07445805 Ry iteration # 93 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.0 negative rho (up, down): 4.999E-03 0.000E+00 total cpu time spent up to now is 1235.3 secs total energy = -755.61884772 Ry Harris-Foulkes estimate = -755.63254781 Ry estimated scf accuracy < 0.02098855 Ry iteration # 94 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.0 negative rho (up, down): 6.499E-03 0.000E+00 total cpu time spent up to now is 1255.9 secs total energy = -755.62939358 Ry Harris-Foulkes estimate = -755.62716944 Ry estimated scf accuracy < 0.00479657 Ry iteration # 95 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.1 negative rho (up, down): 6.989E-03 0.000E+00 total cpu time spent up to now is 1273.2 secs total energy = -755.63030429 Ry Harris-Foulkes estimate = -755.63027621 Ry estimated scf accuracy < 0.00875053 Ry iteration # 96 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.0 negative rho (up, down): 1.819E-02 0.000E+00 total cpu time spent up to now is 1286.2 secs total energy = -755.63607499 Ry Harris-Foulkes estimate = -755.63037476 Ry estimated scf accuracy < 0.00692562 Ry iteration # 97 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.0 negative rho (up, down): 2.292E-02 0.000E+00 total cpu time spent up to now is 1307.2 secs total energy = -755.64656257 Ry Harris-Foulkes estimate = -755.64317612 Ry estimated scf accuracy < 0.02320336 Ry iteration # 98 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.0 negative rho (up, down): 1.606E-02 0.000E+00 total cpu time spent up to now is 1327.7 secs total energy = -755.63015418 Ry Harris-Foulkes estimate = -755.64929421 Ry estimated scf accuracy < 0.02821214 Ry iteration # 99 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.0 negative rho (up, down): 2.306E-02 0.000E+00 total cpu time spent up to now is 1348.4 secs total energy = -755.63958485 Ry Harris-Foulkes estimate = -755.63884211 Ry estimated scf accuracy < 0.02708462 Ry iteration #100 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 4.0 negative rho (up, down): 3.884E-02 0.000E+00 total cpu time spent up to now is 1369.4 secs total energy = -755.64200969 Ry Harris-Foulkes estimate = -755.64246076 Ry estimated scf accuracy < 0.02242724 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file SbHxOF3x2.save init_run : 4.47s CPU 4.59s WALL ( 1 calls) electrons : 1347.46s CPU 1362.97s WALL ( 1 calls) Called by init_run: wfcinit : 3.50s CPU 3.55s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 1189.09s CPU 1202.46s WALL ( 100 calls) sum_band : 149.17s CPU 151.24s WALL ( 100 calls) v_of_rho : 0.96s CPU 0.95s WALL ( 101 calls) v_h : 0.09s CPU 0.08s WALL ( 101 calls) v_xc : 0.87s CPU 0.88s WALL ( 101 calls) newd : 7.00s CPU 7.05s WALL ( 101 calls) mix_rho : 0.75s CPU 0.75s WALL ( 100 calls) Called by c_bands: init_us_2 : 1.38s CPU 1.60s WALL ( 4623 calls) cegterg : 1169.41s CPU 1181.83s WALL ( 2300 calls) Called by sum_band: sum_band:bec : 12.74s CPU 12.75s WALL ( 2300 calls) addusdens : 5.58s CPU 5.58s WALL ( 100 calls) Called by *egterg: h_psi : 658.83s CPU 670.63s WALL ( 8259 calls) s_psi : 64.02s CPU 63.88s WALL ( 8259 calls) g_psi : 1.26s CPU 1.14s WALL ( 5936 calls) cdiaghg : 291.98s CPU 292.91s WALL ( 8236 calls) cegterg:over : 66.28s CPU 66.36s WALL ( 5936 calls) cegterg:upda : 36.58s CPU 36.67s WALL ( 5936 calls) cegterg:last : 19.35s CPU 19.16s WALL ( 2464 calls) cdiaghg:chol : 13.30s CPU 13.52s WALL ( 8236 calls) cdiaghg:inve : 10.40s CPU 10.38s WALL ( 8236 calls) cdiaghg:para : 21.22s CPU 21.51s WALL ( 16472 calls) Called by h_psi: h_psi:vloc : 540.43s CPU 551.65s WALL ( 8259 calls) h_psi:vnl : 116.64s CPU 117.11s WALL ( 8259 calls) add_vuspsi : 57.40s CPU 57.55s WALL ( 8259 calls) General routines calbec : 80.82s CPU 81.34s WALL ( 10559 calls) fft : 2.18s CPU 2.20s WALL ( 3123 calls) ffts : 0.26s CPU 0.24s WALL ( 804 calls) fftw : 609.13s CPU 621.56s WALL ( 4296888 calls) interpolate : 0.82s CPU 0.81s WALL ( 804 calls) davcio : 0.00s CPU 0.04s WALL ( 41 calls) Parallel routines fft_scatter : 403.68s CPU 412.73s WALL ( 4300815 calls) PWSCF : 22m33.70s CPU 22m49.96s WALL This run was terminated on: 17:16:56 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=