Program PWSCF v.5.4.0 starts on 21Mar2017 at 14:30:43 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 41 29 8 1679 1004 150 Max 42 30 9 1685 1023 153 Sum 2967 2137 595 121065 72981 10835 bravais-lattice index = 14 lattice parameter (alat) = 12.0956 a.u. unit-cell volume = 1730.2880 (a.u.)^3 number of atoms/cell = 19 number of atomic types = 2 number of electrons = 158.00 number of Kohn-Sham states= 190 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 258.0000 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)= 12.095606 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.126520 celldm(5)= 0.126520 celldm(6)= 0.126520 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.126520 0.991964 0.000000 ) a(3) = ( 0.126520 0.111408 0.985688 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.127545 -0.113941 ) b(2) = ( 0.000000 1.008101 -0.113941 ) b(3) = ( 0.000000 0.000000 1.014520 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Fe 8.00 55.84500 Fe( 1.00) Y 11.00 88.90590 Y( 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2536299), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5072598), wk = 0.0156250 k( 4) = ( 0.0000000 0.2520253 -0.0284852), wk = 0.0312500 k( 5) = ( 0.0000000 0.2520253 0.2251447), wk = 0.0312500 k( 6) = ( 0.0000000 0.2520253 -0.5357451), wk = 0.0312500 k( 7) = ( 0.0000000 0.2520253 -0.2821151), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5040505 0.0569705), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5040505 0.3106004), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5040505 -0.4502894), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0318862 -0.0284852), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0318862 0.2251447), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0318862 -0.5357451), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0318862 -0.2821151), wk = 0.0312500 k( 15) = ( 0.2500000 0.2201391 -0.0569705), wk = 0.0312500 k( 16) = ( 0.2500000 0.2201391 0.1966595), wk = 0.0312500 k( 17) = ( 0.2500000 0.2201391 -0.5642303), wk = 0.0312500 k( 18) = ( 0.2500000 0.2201391 -0.3106004), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5359367 0.0284852), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5359367 0.2821151), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5359367 -0.4787746), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5359367 -0.2251447), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2839114 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2839114 0.2536299), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2839114 -0.5072598), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2839114 -0.2536299), wk = 0.0312500 k( 27) = ( -0.5000000 0.0637723 0.0569705), wk = 0.0156250 k( 28) = ( -0.5000000 0.0637723 0.3106004), wk = 0.0312500 k( 29) = ( -0.5000000 0.0637723 -0.4502894), wk = 0.0156250 k( 30) = ( -0.5000000 0.3157976 0.0284852), wk = 0.0312500 k( 31) = ( -0.5000000 0.3157976 0.2821151), wk = 0.0312500 k( 32) = ( -0.5000000 0.3157976 -0.4787746), wk = 0.0312500 k( 33) = ( -0.5000000 0.3157976 -0.2251447), wk = 0.0312500 k( 34) = ( -0.5000000 -0.4402782 0.1139409), wk = 0.0156250 k( 35) = ( -0.5000000 -0.4402782 0.3675708), wk = 0.0312500 k( 36) = ( -0.5000000 -0.4402782 -0.3933189), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 121065 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 72981 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 282, 190) NL pseudopotentials 1.39 Mb ( 141, 646) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1680) G-vector shells 0.01 Mb ( 1461) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.27 Mb ( 282, 760) Each subspace H/S matrix 0.24 Mb ( 126, 126) Each matrix 3.75 Mb ( 646, 2, 190) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 157.98275, renormalised to 158.00000 Starting wfc are 358 randomized atomic wfcs total cpu time spent up to now is 31.2 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 74.7 secs total energy = -1206.40054799 Ry Harris-Foulkes estimate = -1208.15010707 Ry estimated scf accuracy < 2.22292174 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 4.1 total cpu time spent up to now is 156.1 secs total energy = -1203.16630687 Ry Harris-Foulkes estimate = -1213.61231982 Ry estimated scf accuracy < 71.46656256 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 4.4 total cpu time spent up to now is 238.7 secs total energy = -1203.75539951 Ry Harris-Foulkes estimate = -1211.54594278 Ry estimated scf accuracy < 99.47771448 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 5.1 total cpu time spent up to now is 321.0 secs total energy = -1205.38683004 Ry Harris-Foulkes estimate = -1209.36685665 Ry estimated scf accuracy < 52.12194385 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 4.2 total cpu time spent up to now is 400.3 secs total energy = -1207.39672549 Ry Harris-Foulkes estimate = -1208.10155002 Ry estimated scf accuracy < 10.71194976 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 3.9 total cpu time spent up to now is 454.3 secs total energy = -1207.50159883 Ry Harris-Foulkes estimate = -1208.31500115 Ry estimated scf accuracy < 20.21081438 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 1.0 total cpu time spent up to now is 491.0 secs total energy = -1207.63619650 Ry Harris-Foulkes estimate = -1207.73157588 Ry estimated scf accuracy < 4.15554571 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 1.0 total cpu time spent up to now is 528.4 secs total energy = -1207.62043361 Ry Harris-Foulkes estimate = -1207.73166985 Ry estimated scf accuracy < 3.70599962 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 1.0 total cpu time spent up to now is 565.0 secs total energy = -1207.67773007 Ry Harris-Foulkes estimate = -1207.69100742 Ry estimated scf accuracy < 0.70301838 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 1.3 total cpu time spent up to now is 602.7 secs total energy = -1207.66431156 Ry Harris-Foulkes estimate = -1207.70799123 Ry estimated scf accuracy < 0.88983997 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 1.0 total cpu time spent up to now is 640.0 secs total energy = -1207.68601984 Ry Harris-Foulkes estimate = -1207.69843395 Ry estimated scf accuracy < 0.24546615 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 2.0 total cpu time spent up to now is 679.4 secs total energy = -1207.69295797 Ry Harris-Foulkes estimate = -1207.69983317 Ry estimated scf accuracy < 0.04113887 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 5.4 total cpu time spent up to now is 769.3 secs total energy = -1207.68878948 Ry Harris-Foulkes estimate = -1207.73098027 Ry estimated scf accuracy < 1.03659867 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 3.8 total cpu time spent up to now is 821.5 secs total energy = -1207.70347237 Ry Harris-Foulkes estimate = -1207.70771519 Ry estimated scf accuracy < 0.06921387 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 2.1 total cpu time spent up to now is 862.1 secs total energy = -1207.69843436 Ry Harris-Foulkes estimate = -1207.71524418 Ry estimated scf accuracy < 0.32214593 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 1.1 total cpu time spent up to now is 899.4 secs total energy = -1207.70393722 Ry Harris-Foulkes estimate = -1207.70794980 Ry estimated scf accuracy < 0.05345890 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 1.1 total cpu time spent up to now is 936.9 secs total energy = -1207.70298907 Ry Harris-Foulkes estimate = -1207.70846887 Ry estimated scf accuracy < 0.05228540 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 4.8 total cpu time spent up to now is 990.6 secs total energy = -1207.68717378 Ry Harris-Foulkes estimate = -1207.72575299 Ry estimated scf accuracy < 1.05987252 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 4.6 total cpu time spent up to now is 1049.4 secs total energy = -1207.69510107 Ry Harris-Foulkes estimate = -1207.71737986 Ry estimated scf accuracy < 0.51094402 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 3.3 total cpu time spent up to now is 1095.4 secs total energy = -1207.69887486 Ry Harris-Foulkes estimate = -1207.71244893 Ry estimated scf accuracy < 0.29554410 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 1.2 total cpu time spent up to now is 1132.6 secs total energy = -1207.70355425 Ry Harris-Foulkes estimate = -1207.70843394 Ry estimated scf accuracy < 0.08648573 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1170.0 secs total energy = -1207.70225107 Ry Harris-Foulkes estimate = -1207.70838493 Ry estimated scf accuracy < 0.06879390 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 4.6 total cpu time spent up to now is 1239.3 secs total energy = -1207.65700581 Ry Harris-Foulkes estimate = -1207.75359142 Ry estimated scf accuracy < 2.40111372 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 4.5 total cpu time spent up to now is 1321.1 secs total energy = -1207.66083594 Ry Harris-Foulkes estimate = -1207.75593659 Ry estimated scf accuracy < 2.38431940 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 4.6 total cpu time spent up to now is 1394.1 secs total energy = -1207.69786569 Ry Harris-Foulkes estimate = -1207.71429560 Ry estimated scf accuracy < 0.32814716 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 4.1 total cpu time spent up to now is 1457.6 secs total energy = -1207.68704283 Ry Harris-Foulkes estimate = -1207.72644275 Ry estimated scf accuracy < 0.76356985 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 3.7 total cpu time spent up to now is 1508.6 secs total energy = -1207.70390307 Ry Harris-Foulkes estimate = -1207.70774187 Ry estimated scf accuracy < 0.02808414 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 4.8 total cpu time spent up to now is 1562.8 secs total energy = -1207.69270617 Ry Harris-Foulkes estimate = -1207.71945308 Ry estimated scf accuracy < 0.71949843 Ry iteration # 29 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 4.9 total cpu time spent up to now is 1637.6 secs total energy = -1207.68038960 Ry Harris-Foulkes estimate = -1207.73311872 Ry estimated scf accuracy < 1.24862844 Ry iteration # 30 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 4.7 total cpu time spent up to now is 1717.8 secs total energy = -1207.67406042 Ry Harris-Foulkes estimate = -1207.73552103 Ry estimated scf accuracy < 1.57251425 Ry iteration # 31 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 4.8 total cpu time spent up to now is 1796.8 secs total energy = -1207.67826030 Ry Harris-Foulkes estimate = -1207.72601360 Ry estimated scf accuracy < 0.79360491 Ry iteration # 32 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 4.6 total cpu time spent up to now is 1879.3 secs total energy = -1207.64156583 Ry Harris-Foulkes estimate = -1207.77287409 Ry estimated scf accuracy < 2.62601705 Ry iteration # 33 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 4.4 total cpu time spent up to now is 1960.9 secs total energy = -1207.68405462 Ry Harris-Foulkes estimate = -1207.72862683 Ry estimated scf accuracy < 0.99881652 Ry iteration # 34 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 4.5 total cpu time spent up to now is 2032.8 secs total energy = -1207.68727014 Ry Harris-Foulkes estimate = -1207.72220306 Ry estimated scf accuracy < 0.77310393 Ry iteration # 35 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 4.6 total cpu time spent up to now is 2117.8 secs total energy = -1207.64668527 Ry Harris-Foulkes estimate = -1207.77484133 Ry estimated scf accuracy < 2.62217176 Ry iteration # 36 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 4.5 total cpu time spent up to now is 2199.9 secs total energy = -1207.66114395 Ry Harris-Foulkes estimate = -1207.73990474 Ry estimated scf accuracy < 1.42386319 Ry iteration # 37 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 4.8 total cpu time spent up to now is 2285.0 secs total energy = -1207.60166467 Ry Harris-Foulkes estimate = -1207.78478950 Ry estimated scf accuracy < 2.74288714 Ry iteration # 38 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 5.0 total cpu time spent up to now is 2371.0 secs total energy = -1207.43134583 Ry Harris-Foulkes estimate = -1207.97189811 Ry estimated scf accuracy < 13.71862459 Ry iteration # 39 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 5.0 total cpu time spent up to now is 2458.8 secs total energy = -1207.40298604 Ry Harris-Foulkes estimate = -1208.03725621 Ry estimated scf accuracy < 13.85814999 Ry iteration # 40 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 5.0 total cpu time spent up to now is 2552.1 secs total energy = -1207.24092686 Ry Harris-Foulkes estimate = -1208.23929148 Ry estimated scf accuracy < 23.35728649 Ry iteration # 41 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 5.2 total cpu time spent up to now is 2646.5 secs total energy = -1207.29191947 Ry Harris-Foulkes estimate = -1208.25518632 Ry estimated scf accuracy < 17.44124330 Ry iteration # 42 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 5.1 total cpu time spent up to now is 2737.3 secs total energy = -1207.57474633 Ry Harris-Foulkes estimate = -1207.80837184 Ry estimated scf accuracy < 4.14666984 Ry iteration # 43 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 5.0 total cpu time spent up to now is 2828.2 secs total energy = -1207.11523587 Ry Harris-Foulkes estimate = -1208.26562989 Ry estimated scf accuracy < 21.00430019 Ry iteration # 44 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 5.6 total cpu time spent up to now is 2928.2 secs total energy = -1206.35659511 Ry Harris-Foulkes estimate = -1209.72006614 Ry estimated scf accuracy < 55.18528435 Ry iteration # 45 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 6.0 total cpu time spent up to now is 3031.0 secs total energy = -1206.85999105 Ry Harris-Foulkes estimate = -1208.32442181 Ry estimated scf accuracy < 19.72785296 Ry iteration # 46 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 6.1 total cpu time spent up to now is 3137.4 secs total energy = -1204.52776554 Ry Harris-Foulkes estimate = -1212.88915614 Ry estimated scf accuracy < 109.03552375 Ry iteration # 47 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 5.2 total cpu time spent up to now is 3242.5 secs total energy = -1205.43080699 Ry Harris-Foulkes estimate = -1212.15443891 Ry estimated scf accuracy < 87.49705773 Ry iteration # 48 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 6.1 total cpu time spent up to now is 3349.7 secs total energy = -1205.94131194 Ry Harris-Foulkes estimate = -1209.66387494 Ry estimated scf accuracy < 76.07878173 Ry iteration # 49 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 5.5 total cpu time spent up to now is 3452.8 secs total energy = -1206.15099581 Ry Harris-Foulkes estimate = -1210.02550633 Ry estimated scf accuracy < 60.17655222 Ry iteration # 50 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 5.6 total cpu time spent up to now is 3554.2 secs total energy = -1206.36944262 Ry Harris-Foulkes estimate = -1209.39043945 Ry estimated scf accuracy < 58.50355028 Ry iteration # 51 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 6.3 total cpu time spent up to now is 3659.0 secs total energy = -1204.67797935 Ry Harris-Foulkes estimate = -1209.45496598 Ry estimated scf accuracy < 53.07465290 Ry iteration # 52 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 10.7 total cpu time spent up to now is 3795.8 secs total energy = -1203.77947328 Ry Harris-Foulkes estimate = -1222.57766751 Ry estimated scf accuracy < 140.53234769 Ry iteration # 53 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 9.0 total cpu time spent up to now is 3939.7 secs total energy = -1203.44038466 Ry Harris-Foulkes estimate = -1216.19786245 Ry estimated scf accuracy < 130.57323293 Ry iteration # 54 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 9.1 total cpu time spent up to now is 4079.4 secs total energy = -1201.72279265 Ry Harris-Foulkes estimate = -1214.31648441 Ry estimated scf accuracy < 126.16778703 Ry iteration # 55 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 12.6 total cpu time spent up to now is 4256.8 secs total energy = -1200.95286328 Ry Harris-Foulkes estimate = -1230.02887737 Ry estimated scf accuracy < 240.99143245 Ry iteration # 56 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 11.8 total cpu time spent up to now is 4425.7 secs total energy = -1206.98409295 Ry Harris-Foulkes estimate = -1208.55535462 Ry estimated scf accuracy < 18.50740801 Ry iteration # 57 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 5.6 total cpu time spent up to now is 4532.5 secs total energy = -1204.66004783 Ry Harris-Foulkes estimate = -1213.24708796 Ry estimated scf accuracy < 79.85034356 Ry iteration # 58 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 7.9 total cpu time spent up to now is 4661.6 secs total energy = -1200.72030422 Ry Harris-Foulkes estimate = -1222.04658551 Ry estimated scf accuracy < 237.65926720 Ry iteration # 59 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 7.8 total cpu time spent up to now is 4863.9 secs total energy = -1202.20650626 Ry Harris-Foulkes estimate = -1218.45131904 Ry estimated scf accuracy < 151.87507087 Ry iteration # 60 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 6.9 total cpu time spent up to now is 4986.3 secs total energy = -1200.41623886 Ry Harris-Foulkes estimate = -1222.92498019 Ry estimated scf accuracy < 201.96375453 Ry iteration # 61 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 13.5 total cpu time spent up to now is 5170.0 secs total energy = -1200.22627365 Ry Harris-Foulkes estimate = -1228.20654524 Ry estimated scf accuracy < 244.55981204 Ry iteration # 62 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 10.9 total cpu time spent up to now is 5338.0 secs total energy = -1207.26510910 Ry Harris-Foulkes estimate = -1208.41104759 Ry estimated scf accuracy < 20.90533411 Ry iteration # 63 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 6.2 total cpu time spent up to now is 5445.7 secs total energy = -1204.22617020 Ry Harris-Foulkes estimate = -1212.66451068 Ry estimated scf accuracy < 106.18949979 Ry iteration # 64 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 9.3 total cpu time spent up to now is 5585.7 secs total energy = -1202.73364260 Ry Harris-Foulkes estimate = -1216.69911848 Ry estimated scf accuracy < 177.65782863 Ry iteration # 65 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 7.4 total cpu time spent up to now is 5711.0 secs total energy = -1203.28388602 Ry Harris-Foulkes estimate = -1207.97535518 Ry estimated scf accuracy < 9.00484252 Ry iteration # 66 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 11.6 total cpu time spent up to now is 5882.8 secs total energy = -1198.87813422 Ry Harris-Foulkes estimate = -1240.69973101 Ry estimated scf accuracy < 270.52177146 Ry iteration # 67 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 8.1 total cpu time spent up to now is 6031.8 secs total energy = -1205.00605117 Ry Harris-Foulkes estimate = -1217.23295466 Ry estimated scf accuracy < 117.71410959 Ry iteration # 68 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 7.4 total cpu time spent up to now is 6158.1 secs total energy = -1204.08852422 Ry Harris-Foulkes estimate = -1214.23803891 Ry estimated scf accuracy < 161.55737994 Ry iteration # 69 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 6.1 total cpu time spent up to now is 6272.9 secs total energy = -1207.30876581 Ry Harris-Foulkes estimate = -1208.27625209 Ry estimated scf accuracy < 18.59783062 Ry iteration # 70 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 5.5 total cpu time spent up to now is 6377.4 secs total energy = -1205.92362795 Ry Harris-Foulkes estimate = -1210.17683789 Ry estimated scf accuracy < 73.58284853 Ry iteration # 71 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 6.1 total cpu time spent up to now is 6486.2 secs total energy = -1207.38224164 Ry Harris-Foulkes estimate = -1208.21869722 Ry estimated scf accuracy < 18.35944012 Ry iteration # 72 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 5.0 total cpu time spent up to now is 6583.5 secs total energy = -1207.06082302 Ry Harris-Foulkes estimate = -1208.36636277 Ry estimated scf accuracy < 25.41260846 Ry iteration # 73 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 6.1 total cpu time spent up to now is 6691.7 secs total energy = -1204.99002624 Ry Harris-Foulkes estimate = -1211.60459702 Ry estimated scf accuracy < 102.71127855 Ry iteration # 74 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 8.0 total cpu time spent up to now is 6820.9 secs total energy = -1203.24682135 Ry Harris-Foulkes estimate = -1211.15453216 Ry estimated scf accuracy < 99.62432680 Ry iteration # 75 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 12.4 total cpu time spent up to now is 7002.4 secs total energy = -1201.96768215 Ry Harris-Foulkes estimate = -1230.26119196 Ry estimated scf accuracy < 222.65665944 Ry iteration # 76 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 8.6 total cpu time spent up to now is 7156.6 secs total energy = -1204.65783345 Ry Harris-Foulkes estimate = -1215.25939386 Ry estimated scf accuracy < 110.63202328 Ry iteration # 77 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 6.6 total cpu time spent up to now is 7274.7 secs total energy = -1207.29124066 Ry Harris-Foulkes estimate = -1208.59015654 Ry estimated scf accuracy < 23.53374302 Ry iteration # 78 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 5.7 total cpu time spent up to now is 7380.3 secs total energy = -1204.63375229 Ry Harris-Foulkes estimate = -1211.57209894 Ry estimated scf accuracy < 126.91293839 Ry iteration # 79 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 7.0 total cpu time spent up to now is 7500.9 secs total energy = -1204.58276592 Ry Harris-Foulkes estimate = -1213.90997666 Ry estimated scf accuracy < 108.03572661 Ry iteration # 80 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 6.1 total cpu time spent up to now is 7617.8 secs total energy = -1202.58161938 Ry Harris-Foulkes estimate = -1214.71296851 Ry estimated scf accuracy < 144.71839007 Ry iteration # 81 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 12.3 total cpu time spent up to now is 7794.1 secs total energy = -1199.84039631 Ry Harris-Foulkes estimate = -1224.00288900 Ry estimated scf accuracy < 195.81286148 Ry iteration # 82 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 7.9 total cpu time spent up to now is 7941.9 secs total energy = -1199.25240049 Ry Harris-Foulkes estimate = -1229.97564583 Ry estimated scf accuracy < 243.00514143 Ry iteration # 83 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 7.2 total cpu time spent up to now is 8081.7 secs total energy = -1202.42048882 Ry Harris-Foulkes estimate = -1220.10077231 Ry estimated scf accuracy < 161.95371309 Ry iteration # 84 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 7.9 total cpu time spent up to now is 8220.4 secs total energy = -1202.64155698 Ry Harris-Foulkes estimate = -1217.73791329 Ry estimated scf accuracy < 180.88733998 Ry iteration # 85 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 6.4 total cpu time spent up to now is 8339.6 secs total energy = -1205.63511081 Ry Harris-Foulkes estimate = -1210.98960976 Ry estimated scf accuracy < 64.04672601 Ry iteration # 86 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 6.2 total cpu time spent up to now is 8453.9 secs total energy = -1200.00811931 Ry Harris-Foulkes estimate = -1214.92187084 Ry estimated scf accuracy < 147.16645358 Ry iteration # 87 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 13.2 total cpu time spent up to now is 8638.8 secs total energy = -1198.52550748 Ry Harris-Foulkes estimate = -1236.00172149 Ry estimated scf accuracy < 212.68435440 Ry iteration # 88 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 8.7 total cpu time spent up to now is 8794.2 secs total energy = -1196.75671860 Ry Harris-Foulkes estimate = -1239.91535359 Ry estimated scf accuracy < 297.62045340 Ry iteration # 89 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 12.9 total cpu time spent up to now is 8960.1 secs total energy = -1199.42615390 Ry Harris-Foulkes estimate = -1232.49625799 Ry estimated scf accuracy < 244.72237957 Ry iteration # 90 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 11.9 total cpu time spent up to now is 9137.9 secs total energy = -1198.39800949 Ry Harris-Foulkes estimate = -1229.79799160 Ry estimated scf accuracy < 251.59919396 Ry iteration # 91 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 8.9 total cpu time spent up to now is 9291.3 secs total energy = -1204.69624093 Ry Harris-Foulkes estimate = -1211.94004601 Ry estimated scf accuracy < 71.68329432 Ry iteration # 92 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 5.8 total cpu time spent up to now is 9405.0 secs total energy = -1204.15827732 Ry Harris-Foulkes estimate = -1214.88652136 Ry estimated scf accuracy < 114.63884286 Ry iteration # 93 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 6.6 total cpu time spent up to now is 9528.9 secs total energy = -1202.54174411 Ry Harris-Foulkes estimate = -1217.12630823 Ry estimated scf accuracy < 141.93669872 Ry iteration # 94 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 11.2 total cpu time spent up to now is 9698.5 secs total energy = -1198.50350147 Ry Harris-Foulkes estimate = -1216.97325912 Ry estimated scf accuracy < 151.15584981 Ry iteration # 95 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 13.2 total cpu time spent up to now is 9891.1 secs total energy = -1193.31647555 Ry Harris-Foulkes estimate = -1238.86169118 Ry estimated scf accuracy < 265.48153417 Ry iteration # 96 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 9.2 total cpu time spent up to now is 10043.6 secs total energy = -1196.93338122 Ry Harris-Foulkes estimate = -1240.45940598 Ry estimated scf accuracy < 308.20428932 Ry iteration # 97 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 8.8 total cpu time spent up to now is 10193.7 secs total energy = -1205.17885931 Ry Harris-Foulkes estimate = -1214.38900119 Ry estimated scf accuracy < 111.73460715 Ry iteration # 98 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 6.0 total cpu time spent up to now is 10306.5 secs total energy = -1205.51374960 Ry Harris-Foulkes estimate = -1212.84042018 Ry estimated scf accuracy < 125.55055557 Ry iteration # 99 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 6.8 total cpu time spent up to now is 10428.5 secs total energy = -1203.09117868 Ry Harris-Foulkes estimate = -1215.30346022 Ry estimated scf accuracy < 148.65740030 Ry iteration #100 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 7.1 total cpu time spent up to now is 10555.6 secs total energy = -1198.57420618 Ry Harris-Foulkes estimate = -1228.48140245 Ry estimated scf accuracy < 253.81757477 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Y2Fe17.save init_run : 37.40s CPU 27.09s WALL ( 1 calls) electrons : 12431.78s CPU 10524.62s WALL ( 1 calls) Called by init_run: wfcinit : 35.71s CPU 26.12s WALL ( 1 calls) potinit : 0.21s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 10913.05s CPU 9725.07s WALL ( 100 calls) sum_band : 1432.58s CPU 750.29s WALL ( 100 calls) v_of_rho : 3.91s CPU 2.07s WALL ( 101 calls) v_h : 0.41s CPU 0.21s WALL ( 101 calls) v_xc : 3.49s CPU 1.87s WALL ( 101 calls) newd : 75.64s CPU 42.01s WALL ( 101 calls) mix_rho : 2.82s CPU 1.48s WALL ( 100 calls) Called by c_bands: init_us_2 : 10.58s CPU 5.67s WALL ( 7236 calls) cegterg : 10714.42s CPU 9583.79s WALL ( 3600 calls) Called by sum_band: sum_band:bec : 285.04s CPU 144.66s WALL ( 3600 calls) addusdens : 11.03s CPU 7.04s WALL ( 100 calls) Called by *egterg: h_psi : 5959.25s CPU 4846.94s WALL ( 26014 calls) s_psi : 691.02s CPU 670.38s WALL ( 26014 calls) g_psi : 4.35s CPU 4.59s WALL ( 22378 calls) cdiaghg : 3099.83s CPU 3110.61s WALL ( 25978 calls) cegterg:over : 437.47s CPU 436.68s WALL ( 22378 calls) cegterg:upda : 231.57s CPU 231.03s WALL ( 22378 calls) cegterg:last : 154.14s CPU 153.72s WALL ( 6288 calls) cdiaghg:chol : 129.73s CPU 131.73s WALL ( 25978 calls) cdiaghg:inve : 115.61s CPU 116.19s WALL ( 25978 calls) cdiaghg:para : 241.30s CPU 245.08s WALL ( 51956 calls) Called by h_psi: h_psi:vloc : 4783.43s CPU 3791.33s WALL ( 26014 calls) h_psi:vnl : 1170.22s CPU 1050.53s WALL ( 26014 calls) add_vuspsi : 607.28s CPU 549.48s WALL ( 26014 calls) General routines calbec : 800.47s CPU 622.20s WALL ( 29614 calls) fft : 9.82s CPU 5.33s WALL ( 3123 calls) ffts : 1.96s CPU 1.01s WALL ( 804 calls) fftw : 5552.23s CPU 4171.29s WALL (14717732 calls) interpolate : 3.40s CPU 1.77s WALL ( 804 calls) davcio : 0.03s CPU 0.44s WALL ( 54 calls) Parallel routines fft_scatter : 3803.90s CPU 3116.36s WALL (14721659 calls) PWSCF : 3h27m CPU 2h55m WALL This run was terminated on: 17:26:40 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=