Program PWSCF v.5.4.0 starts on 29Mar2017 at 7: 9:50 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 32 8 3395 1912 264 Max 48 33 9 3406 1937 277 Sum 3433 2349 641 244863 138609 19555 bravais-lattice index = 14 lattice parameter (alat) = 12.9314 a.u. unit-cell volume = 3398.9021 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 190.00 number of Kohn-Sham states= 228 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.931421 celldm(2)= 1.000000 celldm(3)= 1.603533 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.197929 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.197929 0.980216 0.000000 ) a(3) = ( 0.000000 0.000000 1.603533 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.201924 -0.000000 ) b(2) = ( 0.000000 1.020183 -0.000000 ) b(3) = ( 0.000000 0.000000 0.623623 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Tl 13.00 204.38330 Tl( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( 0.8017666 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8017666 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 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 0.2078743), wk = 0.0740741 k( 3) = ( 0.0000000 0.3400610 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3400610 0.2078743), wk = 0.1481481 k( 5) = ( 0.3333333 0.0673080 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0673080 0.2078743), wk = 0.1481481 k( 7) = ( 0.3333333 0.4073689 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.4073689 0.2078743), wk = 0.1481481 k( 9) = ( 0.3333333 -0.2727530 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2727530 0.2078743), 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 = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 244863 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 138609 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.69 Mb ( 486, 228) NL pseudopotentials 2.02 Mb ( 243, 544) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3404) G-vector shells 0.01 Mb ( 1726) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.76 Mb ( 486, 912) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 3.79 Mb ( 544, 2, 228) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 189.93457, renormalised to 190.00000 Starting wfc are 276 randomized atomic wfcs total cpu time spent up to now is 10.1 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.51E-05, avg # of iterations = 9.2 total cpu time spent up to now is 76.7 secs total energy = -1586.39009933 Ry Harris-Foulkes estimate = -1586.51582733 Ry estimated scf accuracy < 0.19417362 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 4.0 total cpu time spent up to now is 101.6 secs total energy = -1586.38291557 Ry Harris-Foulkes estimate = -1586.51956025 Ry estimated scf accuracy < 0.36216314 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 5.1 total cpu time spent up to now is 130.9 secs total energy = -1585.11720792 Ry Harris-Foulkes estimate = -1587.13016967 Ry estimated scf accuracy < 196.55565359 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 4.2 total cpu time spent up to now is 154.7 secs total energy = -1586.40754143 Ry Harris-Foulkes estimate = -1586.50159843 Ry estimated scf accuracy < 3.14633959 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 2.7 total cpu time spent up to now is 172.9 secs total energy = -1586.45567905 Ry Harris-Foulkes estimate = -1586.47806017 Ry estimated scf accuracy < 0.55818065 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 188.9 secs total energy = -1586.46638463 Ry Harris-Foulkes estimate = -1586.46920258 Ry estimated scf accuracy < 0.01066588 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-06, avg # of iterations = 4.9 total cpu time spent up to now is 211.8 secs total energy = -1586.45857496 Ry Harris-Foulkes estimate = -1586.47706512 Ry estimated scf accuracy < 0.75854028 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-06, avg # of iterations = 3.0 total cpu time spent up to now is 231.9 secs total energy = -1586.46794992 Ry Harris-Foulkes estimate = -1586.46865655 Ry estimated scf accuracy < 0.00904431 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-06, avg # of iterations = 2.8 total cpu time spent up to now is 249.1 secs total energy = -1586.46582029 Ry Harris-Foulkes estimate = -1586.47082333 Ry estimated scf accuracy < 0.21224674 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-06, avg # of iterations = 2.0 total cpu time spent up to now is 265.9 secs total energy = -1586.46834353 Ry Harris-Foulkes estimate = -1586.46834972 Ry estimated scf accuracy < 0.00047985 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 2.0 total cpu time spent up to now is 282.7 secs total energy = -1586.46833630 Ry Harris-Foulkes estimate = -1586.46836343 Ry estimated scf accuracy < 0.00096150 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 2.0 total cpu time spent up to now is 299.4 secs total energy = -1586.46834536 Ry Harris-Foulkes estimate = -1586.46835575 Ry estimated scf accuracy < 0.00022038 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 2.0 total cpu time spent up to now is 316.1 secs total energy = -1586.46833779 Ry Harris-Foulkes estimate = -1586.46835937 Ry estimated scf accuracy < 0.00055994 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 3.0 total cpu time spent up to now is 334.2 secs total energy = -1586.46829555 Ry Harris-Foulkes estimate = -1586.46841026 Ry estimated scf accuracy < 0.00481812 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 2.2 total cpu time spent up to now is 352.2 secs total energy = -1586.46834757 Ry Harris-Foulkes estimate = -1586.46835696 Ry estimated scf accuracy < 0.00038693 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 2.0 total cpu time spent up to now is 368.4 secs total energy = -1586.46835252 Ry Harris-Foulkes estimate = -1586.46835256 Ry estimated scf accuracy < 0.00000214 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 384.4 secs total energy = -1586.46835242 Ry Harris-Foulkes estimate = -1586.46835268 Ry estimated scf accuracy < 0.00000894 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 400.8 secs total energy = -1586.46835249 Ry Harris-Foulkes estimate = -1586.46835264 Ry estimated scf accuracy < 0.00000500 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 417.0 secs total energy = -1586.46835256 Ry Harris-Foulkes estimate = -1586.46835258 Ry estimated scf accuracy < 0.00000051 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 432.8 secs total energy = -1586.46835253 Ry Harris-Foulkes estimate = -1586.46835261 Ry estimated scf accuracy < 0.00000294 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 448.8 secs total energy = -1586.46835256 Ry Harris-Foulkes estimate = -1586.46835258 Ry estimated scf accuracy < 0.00000035 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 2.9 total cpu time spent up to now is 466.8 secs total energy = -1586.46835239 Ry Harris-Foulkes estimate = -1586.46835273 Ry estimated scf accuracy < 0.00001350 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 3.0 total cpu time spent up to now is 486.2 secs total energy = -1586.46835210 Ry Harris-Foulkes estimate = -1586.46835304 Ry estimated scf accuracy < 0.00003941 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 3.0 total cpu time spent up to now is 504.2 secs total energy = -1586.46835232 Ry Harris-Foulkes estimate = -1586.46835283 Ry estimated scf accuracy < 0.00002233 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 3.0 total cpu time spent up to now is 522.8 secs total energy = -1586.46835256 Ry Harris-Foulkes estimate = -1586.46835258 Ry estimated scf accuracy < 0.00000078 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 2.0 total cpu time spent up to now is 539.0 secs total energy = -1586.46835255 Ry Harris-Foulkes estimate = -1586.46835259 Ry estimated scf accuracy < 0.00000137 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 2.0 total cpu time spent up to now is 555.3 secs total energy = -1586.46835256 Ry Harris-Foulkes estimate = -1586.46835258 Ry estimated scf accuracy < 0.00000087 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 2.0 total cpu time spent up to now is 571.4 secs total energy = -1586.46835253 Ry Harris-Foulkes estimate = -1586.46835258 Ry estimated scf accuracy < 0.00000082 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 3.0 total cpu time spent up to now is 591.3 secs total energy = -1586.46835198 Ry Harris-Foulkes estimate = -1586.46835317 Ry estimated scf accuracy < 0.00004979 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 3.0 total cpu time spent up to now is 611.9 secs total energy = -1586.46835254 Ry Harris-Foulkes estimate = -1586.46835260 Ry estimated scf accuracy < 0.00000183 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 2.0 total cpu time spent up to now is 628.1 secs total energy = -1586.46835256 Ry Harris-Foulkes estimate = -1586.46835258 Ry estimated scf accuracy < 0.00000051 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 2.0 total cpu time spent up to now is 645.0 secs total energy = -1586.46835254 Ry Harris-Foulkes estimate = -1586.46835260 Ry estimated scf accuracy < 0.00000270 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 2.0 total cpu time spent up to now is 662.2 secs total energy = -1586.46835257 Ry Harris-Foulkes estimate = -1586.46835258 Ry estimated scf accuracy < 0.00000036 Ry iteration # 34 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 2.0 total cpu time spent up to now is 677.7 secs total energy = -1586.46835255 Ry Harris-Foulkes estimate = -1586.46835258 Ry estimated scf accuracy < 0.00000058 Ry iteration # 35 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 3.0 total cpu time spent up to now is 696.7 secs total energy = -1586.46835204 Ry Harris-Foulkes estimate = -1586.46835311 Ry estimated scf accuracy < 0.00004542 Ry iteration # 36 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 3.0 total cpu time spent up to now is 716.0 secs total energy = -1586.46835249 Ry Harris-Foulkes estimate = -1586.46835264 Ry estimated scf accuracy < 0.00000569 Ry iteration # 37 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 3.0 total cpu time spent up to now is 734.7 secs total energy = -1586.46835226 Ry Harris-Foulkes estimate = -1586.46835288 Ry estimated scf accuracy < 0.00002568 Ry iteration # 38 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 3.0 total cpu time spent up to now is 752.7 secs total energy = -1586.46835240 Ry Harris-Foulkes estimate = -1586.46835274 Ry estimated scf accuracy < 0.00001344 Ry iteration # 39 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 3.0 total cpu time spent up to now is 770.9 secs total energy = -1586.46835255 Ry Harris-Foulkes estimate = -1586.46835260 Ry estimated scf accuracy < 0.00000178 Ry iteration # 40 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 2.0 total cpu time spent up to now is 787.3 secs total energy = -1586.46835256 Ry Harris-Foulkes estimate = -1586.46835258 Ry estimated scf accuracy < 0.00000060 Ry iteration # 41 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 2.0 total cpu time spent up to now is 803.1 secs total energy = -1586.46835257 Ry Harris-Foulkes estimate = -1586.46835257 Ry estimated scf accuracy < 0.00000016 Ry iteration # 42 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 2.0 total cpu time spent up to now is 820.3 secs total energy = -1586.46835250 Ry Harris-Foulkes estimate = -1586.46835263 Ry estimated scf accuracy < 0.00000523 Ry iteration # 43 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 3.0 total cpu time spent up to now is 838.6 secs total energy = -1586.46835249 Ry Harris-Foulkes estimate = -1586.46835264 Ry estimated scf accuracy < 0.00000499 Ry iteration # 44 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 3.0 total cpu time spent up to now is 856.8 secs total energy = -1586.46835250 Ry Harris-Foulkes estimate = -1586.46835264 Ry estimated scf accuracy < 0.00000537 Ry iteration # 45 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 3.0 total cpu time spent up to now is 874.9 secs total energy = -1586.46835253 Ry Harris-Foulkes estimate = -1586.46835262 Ry estimated scf accuracy < 0.00000376 Ry iteration # 46 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 2.4 total cpu time spent up to now is 892.1 secs total energy = -1586.46835256 Ry Harris-Foulkes estimate = -1586.46835258 Ry estimated scf accuracy < 0.00000072 Ry iteration # 47 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 2.0 total cpu time spent up to now is 908.3 secs total energy = -1586.46835256 Ry Harris-Foulkes estimate = -1586.46835258 Ry estimated scf accuracy < 0.00000059 Ry iteration # 48 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 2.0 total cpu time spent up to now is 924.5 secs total energy = -1586.46835256 Ry Harris-Foulkes estimate = -1586.46835258 Ry estimated scf accuracy < 0.00000048 Ry iteration # 49 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 2.0 total cpu time spent up to now is 940.7 secs total energy = -1586.46835256 Ry Harris-Foulkes estimate = -1586.46835258 Ry estimated scf accuracy < 0.00000069 Ry iteration # 50 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 3.0 total cpu time spent up to now is 958.7 secs total energy = -1586.46835250 Ry Harris-Foulkes estimate = -1586.46835264 Ry estimated scf accuracy < 0.00000509 Ry iteration # 51 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 3.0 total cpu time spent up to now is 976.6 secs total energy = -1586.46835253 Ry Harris-Foulkes estimate = -1586.46835261 Ry estimated scf accuracy < 0.00000245 Ry iteration # 52 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 2.7 total cpu time spent up to now is 993.7 secs total energy = -1586.46835254 Ry Harris-Foulkes estimate = -1586.46835260 Ry estimated scf accuracy < 0.00000191 Ry iteration # 53 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1012.7 secs total energy = -1586.46835235 Ry Harris-Foulkes estimate = -1586.46835280 Ry estimated scf accuracy < 0.00001913 Ry iteration # 54 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1031.6 secs total energy = -1586.46835250 Ry Harris-Foulkes estimate = -1586.46835265 Ry estimated scf accuracy < 0.00000649 Ry iteration # 55 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1049.8 secs total energy = -1586.46835250 Ry Harris-Foulkes estimate = -1586.46835264 Ry estimated scf accuracy < 0.00000567 Ry iteration # 56 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1069.4 secs total energy = -1586.46835224 Ry Harris-Foulkes estimate = -1586.46835288 Ry estimated scf accuracy < 0.00002667 Ry iteration # 57 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1090.7 secs total energy = -1586.46835185 Ry Harris-Foulkes estimate = -1586.46835324 Ry estimated scf accuracy < 0.00005652 Ry iteration # 58 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1113.3 secs total energy = -1586.46835061 Ry Harris-Foulkes estimate = -1586.46835448 Ry estimated scf accuracy < 0.00016219 Ry iteration # 59 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 3.5 total cpu time spent up to now is 1137.8 secs total energy = -1586.46835048 Ry Harris-Foulkes estimate = -1586.46835462 Ry estimated scf accuracy < 0.00017286 Ry iteration # 60 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 3.9 total cpu time spent up to now is 1164.4 secs total energy = -1586.46835032 Ry Harris-Foulkes estimate = -1586.46835466 Ry estimated scf accuracy < 0.00017579 Ry iteration # 61 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1189.9 secs total energy = -1586.46834648 Ry Harris-Foulkes estimate = -1586.46835826 Ry estimated scf accuracy < 0.00048075 Ry iteration # 62 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1218.4 secs total energy = -1586.46833803 Ry Harris-Foulkes estimate = -1586.46836724 Ry estimated scf accuracy < 0.00124349 Ry iteration # 63 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1245.8 secs total energy = -1586.46834848 Ry Harris-Foulkes estimate = -1586.46835605 Ry estimated scf accuracy < 0.00029602 Ry iteration # 64 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1273.4 secs total energy = -1586.46832982 Ry Harris-Foulkes estimate = -1586.46837190 Ry estimated scf accuracy < 0.00167025 Ry iteration # 65 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 5.0 total cpu time spent up to now is 1307.3 secs total energy = -1586.46823564 Ry Harris-Foulkes estimate = -1586.46846618 Ry estimated scf accuracy < 0.00980863 Ry iteration # 66 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 5.0 total cpu time spent up to now is 1342.9 secs total energy = -1586.46819708 Ry Harris-Foulkes estimate = -1586.46850248 Ry estimated scf accuracy < 0.01272394 Ry iteration # 67 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 5.0 total cpu time spent up to now is 1378.5 secs total energy = -1586.46811728 Ry Harris-Foulkes estimate = -1586.46858499 Ry estimated scf accuracy < 0.01967725 Ry iteration # 68 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 5.3 total cpu time spent up to now is 1415.1 secs total energy = -1586.46815573 Ry Harris-Foulkes estimate = -1586.46854092 Ry estimated scf accuracy < 0.01603852 Ry iteration # 69 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 5.1 total cpu time spent up to now is 1451.2 secs total energy = -1586.46799980 Ry Harris-Foulkes estimate = -1586.46868273 Ry estimated scf accuracy < 0.02803094 Ry iteration # 70 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 6.0 total cpu time spent up to now is 1486.4 secs total energy = -1586.46751911 Ry Harris-Foulkes estimate = -1586.46917335 Ry estimated scf accuracy < 0.06945541 Ry iteration # 71 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 6.0 total cpu time spent up to now is 1522.8 secs total energy = -1586.46760534 Ry Harris-Foulkes estimate = -1586.46909451 Ry estimated scf accuracy < 0.06289564 Ry iteration # 72 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 6.0 total cpu time spent up to now is 1558.9 secs total energy = -1586.46757513 Ry Harris-Foulkes estimate = -1586.46880557 Ry estimated scf accuracy < 0.03860658 Ry iteration # 73 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 8.0 total cpu time spent up to now is 1599.5 secs total energy = -1586.45764358 Ry Harris-Foulkes estimate = -1586.47833803 Ry estimated scf accuracy < 0.86946448 Ry iteration # 74 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 8.1 total cpu time spent up to now is 1645.0 secs total energy = -1586.44504153 Ry Harris-Foulkes estimate = -1586.49071744 Ry estimated scf accuracy < 2.01354742 Ry iteration # 75 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 8.1 total cpu time spent up to now is 1692.6 secs total energy = -1586.45254044 Ry Harris-Foulkes estimate = -1586.48282086 Ry estimated scf accuracy < 1.37414310 Ry iteration # 76 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 8.6 total cpu time spent up to now is 1739.4 secs total energy = -1586.44843031 Ry Harris-Foulkes estimate = -1586.48725104 Ry estimated scf accuracy < 1.67389719 Ry iteration # 77 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 8.3 total cpu time spent up to now is 1786.3 secs total energy = -1586.44338538 Ry Harris-Foulkes estimate = -1586.49033388 Ry estimated scf accuracy < 2.02434052 Ry iteration # 78 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 9.0 total cpu time spent up to now is 1836.4 secs total energy = -1586.40045822 Ry Harris-Foulkes estimate = -1586.52987630 Ry estimated scf accuracy < 5.81441739 Ry iteration # 79 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 9.0 total cpu time spent up to now is 1890.5 secs total energy = -1586.36880698 Ry Harris-Foulkes estimate = -1586.55619159 Ry estimated scf accuracy < 8.78555306 Ry iteration # 80 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 9.1 total cpu time spent up to now is 1946.4 secs total energy = -1586.37703033 Ry Harris-Foulkes estimate = -1586.54395814 Ry estimated scf accuracy < 7.93294210 Ry iteration # 81 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 9.9 total cpu time spent up to now is 2005.9 secs total energy = -1586.14037935 Ry Harris-Foulkes estimate = -1586.63890628 Ry estimated scf accuracy < 22.25201124 Ry iteration # 82 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 14.2 negative rho (up, down): 4.766E-05 0.000E+00 total cpu time spent up to now is 2094.9 secs total energy = -1469.71421796 Ry Harris-Foulkes estimate = -1632.22025088 Ry estimated scf accuracy < 178860.39874670 Ry iteration # 83 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.20E-11, avg # of iterations = 18.6 total cpu time spent up to now is 2190.1 secs total energy = -1551.75337878 Ry Harris-Foulkes estimate = -1621.56903238 Ry estimated scf accuracy < 53163.21680336 Ry iteration # 84 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.20E-11, avg # of iterations = 19.1 total cpu time spent up to now is 2292.3 secs total energy = -1538.03726219 Ry Harris-Foulkes estimate = -1616.60595417 Ry estimated scf accuracy < 62132.02169749 Ry iteration # 85 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.20E-11, avg # of iterations = 19.6 total cpu time spent up to now is 2379.8 secs total energy = -1551.57923743 Ry Harris-Foulkes estimate = -1622.88671891 Ry estimated scf accuracy < 53657.50071140 Ry iteration # 86 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.20E-11, avg # of iterations = 17.2 negative rho (up, down): 1.701E-02 0.000E+00 total cpu time spent up to now is 2466.5 secs total energy = -1482.07951579 Ry Harris-Foulkes estimate = -1675.55544981 Ry estimated scf accuracy < 161421.17644301 Ry iteration # 87 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 16.1 negative rho (up, down): 7.414E-03 0.000E+00 total cpu time spent up to now is 2556.1 secs total energy = -1448.23988866 Ry Harris-Foulkes estimate = -1832.47562152 Ry estimated scf accuracy < 213090.29709630 Ry iteration # 88 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.20E-11, avg # of iterations = 15.8 negative rho (up, down): 2.124E-01 0.000E+00 total cpu time spent up to now is 2645.5 secs total energy = -1446.83005964 Ry Harris-Foulkes estimate = -1833.67767120 Ry estimated scf accuracy < 216803.00717583 Ry iteration # 89 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 8.20E-11, avg # of iterations = 15.6 negative rho (up, down): 2.047E+00 0.000E+00 total cpu time spent up to now is 2729.5 secs total energy = -1432.09365158 Ry Harris-Foulkes estimate = -2133.17490782 Ry estimated scf accuracy < 228437.38798606 Ry iteration # 90 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.20E-11, avg # of iterations = 19.8 negative rho (up, down): 2.227E+02 0.000E+00 total cpu time spent up to now is 2823.2 secs total energy = 8003.92797345 Ry Harris-Foulkes estimate = -3004.35650733 Ry estimated scf accuracy < 247892.80856986 Ry iteration # 91 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.20E-11, avg # of iterations = 23.4 negative rho (up, down): 2.314E+01 0.000E+00 total cpu time spent up to now is 2951.2 secs total energy = -10308.03009543 Ry Harris-Foulkes estimate = -84693.38381108 Ry estimated scf accuracy < 402192.02840149 Ry iteration # 92 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 30.4 negative rho (up, down): 5.337E+01 0.000E+00 total cpu time spent up to now is 3121.7 secs total energy = -5883.18436784 Ry Harris-Foulkes estimate = -12700.79546989 Ry estimated scf accuracy < 316730.41666483 Ry iteration # 93 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 30.7 negative rho (up, down): 1.567E+02 0.000E+00 total cpu time spent up to now is 3289.7 secs total energy = -1526.57949579 Ry Harris-Foulkes estimate = -23979.46040346 Ry estimated scf accuracy < 331400.53309589 Ry iteration # 94 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 26.5 negative rho (up, down): 1.399E+02 0.000E+00 total cpu time spent up to now is 3437.3 secs total energy = -4204.59676997 Ry Harris-Foulkes estimate = -61229.33904106 Ry estimated scf accuracy < 374017.54366481 Ry iteration # 95 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 26.8 negative rho (up, down): 1.859E+02 0.000E+00 total cpu time spent up to now is 3579.8 secs total energy = 3753.79881443 Ry Harris-Foulkes estimate = -56179.82352091 Ry estimated scf accuracy < 368296.97531224 Ry iteration # 96 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 35.5 negative rho (up, down): 4.163E+01 0.000E+00 total cpu time spent up to now is 3760.4 secs total energy = -9760.47983351 Ry Harris-Foulkes estimate = -73931.69463118 Ry estimated scf accuracy < 388116.20942837 Ry iteration # 97 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 31.5 negative rho (up, down): 1.951E+02 0.000E+00 total cpu time spent up to now is 3933.7 secs total energy = 4028.56267511 Ry Harris-Foulkes estimate = -20184.92065188 Ry estimated scf accuracy < 326285.22332492 Ry iteration # 98 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 8.20E-11, avg # of iterations = 20.0 negative rho (up, down): 1.931E+02 0.000E+00 total cpu time spent up to now is 4054.6 secs total energy = -1812.64868877 Ry Harris-Foulkes estimate = -75660.83181022 Ry estimated scf accuracy < 390822.10356709 Ry iteration # 99 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 31.8 negative rho (up, down): 2.800E+02 0.000E+00 total cpu time spent up to now is 4216.7 secs total energy = 7021.55710413 Ry Harris-Foulkes estimate = -75339.04628552 Ry estimated scf accuracy < 390482.98493430 Ry iteration #100 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 27.5 negative rho (up, down): 1.662E+01 0.000E+00 total cpu time spent up to now is 4361.8 secs total energy = -7780.30124617 Ry Harris-Foulkes estimate = -107089.19282910 Ry estimated scf accuracy < 425969.68834750 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Sr3Tl5.save init_run : 11.42s CPU 7.73s WALL ( 1 calls) electrons : 5257.60s CPU 4351.80s WALL ( 1 calls) Called by init_run: wfcinit : 9.37s CPU 6.54s WALL ( 1 calls) potinit : 0.26s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 4584.94s CPU 3998.55s WALL ( 101 calls) sum_band : 582.31s CPU 302.37s WALL ( 101 calls) v_of_rho : 3.53s CPU 1.87s WALL ( 101 calls) v_h : 0.16s CPU 0.10s WALL ( 101 calls) v_xc : 3.37s CPU 1.77s WALL ( 101 calls) newd : 77.28s CPU 42.56s WALL ( 101 calls) mix_rho : 5.10s CPU 2.67s WALL ( 101 calls) Called by c_bands: init_us_2 : 5.12s CPU 2.63s WALL ( 2030 calls) cegterg : 4499.38s CPU 3953.81s WALL ( 1099 calls) Called by sum_band: sum_band:bec : 71.72s CPU 36.37s WALL ( 1010 calls) addusdens : 19.66s CPU 12.70s WALL ( 101 calls) Called by *egterg: h_psi : 2469.24s CPU 1927.30s WALL ( 8624 calls) s_psi : 276.39s CPU 276.09s WALL ( 8624 calls) g_psi : 2.81s CPU 2.97s WALL ( 7515 calls) cdiaghg : 1192.42s CPU 1197.78s WALL ( 8604 calls) cegterg:over : 230.08s CPU 230.16s WALL ( 7515 calls) cegterg:upda : 151.24s CPU 151.72s WALL ( 7515 calls) cegterg:last : 105.08s CPU 105.23s WALL ( 1920 calls) cdiaghg:chol : 57.12s CPU 57.41s WALL ( 8604 calls) cdiaghg:inve : 47.21s CPU 47.54s WALL ( 8604 calls) cdiaghg:para : 102.78s CPU 104.54s WALL ( 17208 calls) Called by h_psi: h_psi:vloc : 2082.26s CPU 1541.65s WALL ( 8624 calls) h_psi:vnl : 380.44s CPU 379.90s WALL ( 8624 calls) add_vuspsi : 194.78s CPU 196.47s WALL ( 8624 calls) General routines calbec : 277.14s CPU 230.01s WALL ( 9634 calls) fft : 13.03s CPU 6.96s WALL ( 3133 calls) ffts : 1.63s CPU 0.81s WALL ( 808 calls) fftw : 2383.67s CPU 1673.69s WALL ( 5191528 calls) interpolate : 3.66s CPU 1.93s WALL ( 808 calls) davcio : 0.02s CPU 0.21s WALL ( 28 calls) Parallel routines fft_scatter : 1363.16s CPU 1117.23s WALL ( 5195469 calls) PWSCF : 1h27m CPU 1h12m WALL This run was terminated on: 8:22:33 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=