Program PWSCF v.5.4.0 starts on 22Mar2017 at 6:41:37 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 Ga.rel-pbe-dnl-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 42 30 8 1725 1029 152 Max 43 31 9 1729 1045 157 Sum 3027 2161 599 124247 74811 11123 bravais-lattice index = 14 lattice parameter (alat) = 12.1917 a.u. unit-cell volume = 1775.3219 (a.u.)^3 number of atoms/cell = 19 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 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)= 12.191693 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.120755 celldm(5)= 0.120755 celldm(6)= 0.120755 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.120755 0.992682 0.000000 ) a(3) = ( 0.120755 0.106956 0.986904 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.121645 -0.109174 ) b(2) = ( 0.000000 1.007372 -0.109174 ) b(3) = ( 0.000000 0.000000 1.013270 ) 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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. # 3 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) Ga 13.00 69.72300 Ga( 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 0.2533175), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5066351), wk = 0.0156250 k( 4) = ( 0.0000000 0.2518429 -0.0272934), wk = 0.0312500 k( 5) = ( 0.0000000 0.2518429 0.2260241), wk = 0.0312500 k( 6) = ( 0.0000000 0.2518429 -0.5339285), wk = 0.0312500 k( 7) = ( 0.0000000 0.2518429 -0.2806110), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5036858 0.0545869), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5036858 0.3079044), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5036858 -0.4520482), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0304112 -0.0272934), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0304112 0.2260241), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0304112 -0.5339285), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0304112 -0.2806110), wk = 0.0312500 k( 15) = ( 0.2500000 0.2214317 -0.0545869), wk = 0.0312500 k( 16) = ( 0.2500000 0.2214317 0.1987307), wk = 0.0312500 k( 17) = ( 0.2500000 0.2214317 -0.5612219), wk = 0.0312500 k( 18) = ( 0.2500000 0.2214317 -0.3079044), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5340969 0.0272934), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5340969 0.2806110), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5340969 -0.4793416), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5340969 -0.2260241), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2822541 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2822541 0.2533175), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2822541 -0.5066351), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2822541 -0.2533175), wk = 0.0312500 k( 27) = ( -0.5000000 0.0608223 0.0545869), wk = 0.0156250 k( 28) = ( -0.5000000 0.0608223 0.3079044), wk = 0.0312500 k( 29) = ( -0.5000000 0.0608223 -0.4520482), wk = 0.0156250 k( 30) = ( -0.5000000 0.3126652 0.0272934), wk = 0.0312500 k( 31) = ( -0.5000000 0.3126652 0.2806110), wk = 0.0312500 k( 32) = ( -0.5000000 0.3126652 -0.4793416), wk = 0.0312500 k( 33) = ( -0.5000000 0.3126652 -0.2260241), wk = 0.0312500 k( 34) = ( -0.5000000 -0.4428634 0.1091737), wk = 0.0156250 k( 35) = ( -0.5000000 -0.4428634 0.3624913), wk = 0.0312500 k( 36) = ( -0.5000000 -0.4428634 -0.3974613), 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: 124247 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 74811 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 282, 202) NL pseudopotentials 1.39 Mb ( 141, 646) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1727) G-vector shells 0.01 Mb ( 1534) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.48 Mb ( 282, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 3.98 Mb ( 646, 2, 202) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 167.97840, renormalised to 168.00000 Starting wfc are 358 randomized atomic wfcs total cpu time spent up to now is 33.5 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 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.36E-04, avg # of iterations = 2.9 total cpu time spent up to now is 131.9 secs total energy = -1426.38466769 Ry Harris-Foulkes estimate = -1427.74901084 Ry estimated scf accuracy < 1.78963791 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 4.1 total cpu time spent up to now is 226.3 secs total energy = -1421.15138644 Ry Harris-Foulkes estimate = -1433.25801573 Ry estimated scf accuracy < 115.91974555 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 4.0 total cpu time spent up to now is 318.8 secs total energy = -1426.10066914 Ry Harris-Foulkes estimate = -1428.65964805 Ry estimated scf accuracy < 21.18648597 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 4.4 total cpu time spent up to now is 396.9 secs total energy = -1426.38317939 Ry Harris-Foulkes estimate = -1428.13885331 Ry estimated scf accuracy < 24.81191013 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 4.1 total cpu time spent up to now is 461.0 secs total energy = -1427.02745069 Ry Harris-Foulkes estimate = -1427.61405326 Ry estimated scf accuracy < 7.67982651 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 2.1 total cpu time spent up to now is 504.2 secs total energy = -1427.25848563 Ry Harris-Foulkes estimate = -1427.27600621 Ry estimated scf accuracy < 0.18890489 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 5.4 total cpu time spent up to now is 588.6 secs total energy = -1427.30507248 Ry Harris-Foulkes estimate = -1427.32226914 Ry estimated scf accuracy < 0.34397061 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 629.5 secs total energy = -1427.30673814 Ry Harris-Foulkes estimate = -1427.31903606 Ry estimated scf accuracy < 0.21486437 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 670.8 secs total energy = -1427.29235664 Ry Harris-Foulkes estimate = -1427.32978274 Ry estimated scf accuracy < 0.85317813 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 712.7 secs total energy = -1427.30852278 Ry Harris-Foulkes estimate = -1427.31121378 Ry estimated scf accuracy < 0.02757956 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 1.1 total cpu time spent up to now is 754.5 secs total energy = -1427.30758590 Ry Harris-Foulkes estimate = -1427.31248219 Ry estimated scf accuracy < 0.07316402 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 3.7 total cpu time spent up to now is 809.7 secs total energy = -1427.29942032 Ry Harris-Foulkes estimate = -1427.32104739 Ry estimated scf accuracy < 0.56993850 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 3.1 total cpu time spent up to now is 861.1 secs total energy = -1427.30650102 Ry Harris-Foulkes estimate = -1427.31359057 Ry estimated scf accuracy < 0.11395551 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 1.5 total cpu time spent up to now is 903.5 secs total energy = -1427.30943489 Ry Harris-Foulkes estimate = -1427.31206728 Ry estimated scf accuracy < 0.03758242 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 1.0 total cpu time spent up to now is 946.3 secs total energy = -1427.30861612 Ry Harris-Foulkes estimate = -1427.31198174 Ry estimated scf accuracy < 0.05042888 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 1.9 total cpu time spent up to now is 990.5 secs total energy = -1427.30941018 Ry Harris-Foulkes estimate = -1427.31128763 Ry estimated scf accuracy < 0.01247029 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-06, avg # of iterations = 4.2 total cpu time spent up to now is 1065.1 secs total energy = -1427.30185892 Ry Harris-Foulkes estimate = -1427.31919221 Ry estimated scf accuracy < 0.44083036 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-06, avg # of iterations = 3.2 total cpu time spent up to now is 1121.0 secs total energy = -1427.30967498 Ry Harris-Foulkes estimate = -1427.31074992 Ry estimated scf accuracy < 0.01073208 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-06, avg # of iterations = 4.2 total cpu time spent up to now is 1184.4 secs total energy = -1427.30319374 Ry Harris-Foulkes estimate = -1427.31781580 Ry estimated scf accuracy < 0.34894934 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-06, avg # of iterations = 4.4 total cpu time spent up to now is 1249.7 secs total energy = -1427.30740516 Ry Harris-Foulkes estimate = -1427.31325479 Ry estimated scf accuracy < 0.12862865 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-06, avg # of iterations = 3.4 total cpu time spent up to now is 1309.1 secs total energy = -1427.30537050 Ry Harris-Foulkes estimate = -1427.31578959 Ry estimated scf accuracy < 0.23559009 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-06, avg # of iterations = 4.1 total cpu time spent up to now is 1371.9 secs total energy = -1427.30577432 Ry Harris-Foulkes estimate = -1427.31518672 Ry estimated scf accuracy < 0.27030398 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-06, avg # of iterations = 3.1 total cpu time spent up to now is 1423.5 secs total energy = -1427.30943776 Ry Harris-Foulkes estimate = -1427.31132456 Ry estimated scf accuracy < 0.03042404 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-06, avg # of iterations = 1.1 total cpu time spent up to now is 1466.9 secs total energy = -1427.30969760 Ry Harris-Foulkes estimate = -1427.31079688 Ry estimated scf accuracy < 0.00974170 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1517.6 secs total energy = -1427.30725448 Ry Harris-Foulkes estimate = -1427.31396587 Ry estimated scf accuracy < 0.14602691 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 2.8 total cpu time spent up to now is 1568.9 secs total energy = -1427.30949912 Ry Harris-Foulkes estimate = -1427.31150435 Ry estimated scf accuracy < 0.03758639 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 2.4 total cpu time spent up to now is 1617.4 secs total energy = -1427.30690530 Ry Harris-Foulkes estimate = -1427.31368587 Ry estimated scf accuracy < 0.15692831 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1670.4 secs total energy = -1427.30922509 Ry Harris-Foulkes estimate = -1427.31185919 Ry estimated scf accuracy < 0.03678380 Ry iteration # 29 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 3.3 total cpu time spent up to now is 1726.8 secs total energy = -1427.30641687 Ry Harris-Foulkes estimate = -1427.31458400 Ry estimated scf accuracy < 0.19657323 Ry iteration # 30 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 2.6 total cpu time spent up to now is 1776.4 secs total energy = -1427.30949055 Ry Harris-Foulkes estimate = -1427.31140080 Ry estimated scf accuracy < 0.03850579 Ry iteration # 31 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 1.5 total cpu time spent up to now is 1819.0 secs total energy = -1427.30912313 Ry Harris-Foulkes estimate = -1427.31175650 Ry estimated scf accuracy < 0.05045417 Ry iteration # 32 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 3.2 total cpu time spent up to now is 1872.9 secs total energy = -1427.30546881 Ry Harris-Foulkes estimate = -1427.31520533 Ry estimated scf accuracy < 0.26781387 Ry iteration # 33 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 4.1 total cpu time spent up to now is 1942.0 secs total energy = -1427.30169317 Ry Harris-Foulkes estimate = -1427.31798255 Ry estimated scf accuracy < 0.31814358 Ry iteration # 34 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 4.1 total cpu time spent up to now is 2011.2 secs total energy = -1427.30431223 Ry Harris-Foulkes estimate = -1427.31649223 Ry estimated scf accuracy < 0.21317576 Ry iteration # 35 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 3.9 total cpu time spent up to now is 2077.5 secs total energy = -1427.30606324 Ry Harris-Foulkes estimate = -1427.31347961 Ry estimated scf accuracy < 0.12917018 Ry iteration # 36 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 4.3 total cpu time spent up to now is 2159.3 secs total energy = -1427.29550642 Ry Harris-Foulkes estimate = -1427.32515723 Ry estimated scf accuracy < 0.58107032 Ry iteration # 37 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 4.5 total cpu time spent up to now is 2251.9 secs total energy = -1427.28709915 Ry Harris-Foulkes estimate = -1427.33371772 Ry estimated scf accuracy < 1.21246437 Ry iteration # 38 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 4.6 total cpu time spent up to now is 2339.8 secs total energy = -1427.30728106 Ry Harris-Foulkes estimate = -1427.31362344 Ry estimated scf accuracy < 0.11672804 Ry iteration # 39 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 4.5 total cpu time spent up to now is 2422.2 secs total energy = -1427.28911553 Ry Harris-Foulkes estimate = -1427.32863742 Ry estimated scf accuracy < 0.98649562 Ry iteration # 40 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 4.4 total cpu time spent up to now is 2518.0 secs total energy = -1427.26161206 Ry Harris-Foulkes estimate = -1427.35257399 Ry estimated scf accuracy < 1.86177920 Ry iteration # 41 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 4.9 total cpu time spent up to now is 2610.1 secs total energy = -1427.21042196 Ry Harris-Foulkes estimate = -1427.40807314 Ry estimated scf accuracy < 4.51244072 Ry iteration # 42 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 5.4 total cpu time spent up to now is 2703.5 secs total energy = -1427.15367911 Ry Harris-Foulkes estimate = -1427.47861365 Ry estimated scf accuracy < 9.35080041 Ry iteration # 43 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 5.3 total cpu time spent up to now is 2797.7 secs total energy = -1427.26530751 Ry Harris-Foulkes estimate = -1427.35287895 Ry estimated scf accuracy < 1.72305005 Ry iteration # 44 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 4.7 total cpu time spent up to now is 2896.3 secs total energy = -1427.27248787 Ry Harris-Foulkes estimate = -1427.33311428 Ry estimated scf accuracy < 0.87170590 Ry iteration # 45 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 5.6 total cpu time spent up to now is 2989.1 secs total energy = -1427.19393122 Ry Harris-Foulkes estimate = -1427.42656667 Ry estimated scf accuracy < 4.67691254 Ry iteration # 46 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 5.0 total cpu time spent up to now is 3083.3 secs total energy = -1427.26642889 Ry Harris-Foulkes estimate = -1427.35253384 Ry estimated scf accuracy < 1.56161558 Ry iteration # 47 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 5.1 total cpu time spent up to now is 3176.1 secs total energy = -1427.19531229 Ry Harris-Foulkes estimate = -1427.40346872 Ry estimated scf accuracy < 4.80809188 Ry iteration # 48 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 5.3 total cpu time spent up to now is 3276.4 secs total energy = -1427.09096251 Ry Harris-Foulkes estimate = -1427.46488146 Ry estimated scf accuracy < 5.60305651 Ry iteration # 49 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 6.6 total cpu time spent up to now is 3384.7 secs total energy = -1426.40973309 Ry Harris-Foulkes estimate = -1428.59081435 Ry estimated scf accuracy < 45.05878602 Ry iteration # 50 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 5.4 total cpu time spent up to now is 3487.4 secs total energy = -1427.15550354 Ry Harris-Foulkes estimate = -1427.45377091 Ry estimated scf accuracy < 5.54153280 Ry iteration # 51 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 5.1 total cpu time spent up to now is 3579.0 secs total energy = -1427.21279713 Ry Harris-Foulkes estimate = -1427.39309387 Ry estimated scf accuracy < 3.62508744 Ry iteration # 52 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 5.5 total cpu time spent up to now is 3674.0 secs total energy = -1427.02963938 Ry Harris-Foulkes estimate = -1427.57649220 Ry estimated scf accuracy < 14.72144200 Ry iteration # 53 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.80E-06, avg # of iterations = 6.4 total cpu time spent up to now is 3782.6 secs total energy = -1426.68186344 Ry Harris-Foulkes estimate = -1428.00910762 Ry estimated scf accuracy < 20.12877090 Ry iteration # 54 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 6.6 total cpu time spent up to now is 3899.2 secs total energy = -1426.42030893 Ry Harris-Foulkes estimate = -1428.43497879 Ry estimated scf accuracy < 33.23988707 Ry iteration # 55 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 6.1 total cpu time spent up to now is 4011.8 secs total energy = -1426.84606959 Ry Harris-Foulkes estimate = -1427.69047565 Ry estimated scf accuracy < 13.14096568 Ry iteration # 56 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 6.1 total cpu time spent up to now is 4121.9 secs total energy = -1426.56962044 Ry Harris-Foulkes estimate = -1427.93747520 Ry estimated scf accuracy < 18.06912879 Ry iteration # 57 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 6.1 total cpu time spent up to now is 4237.8 secs total energy = -1426.22982874 Ry Harris-Foulkes estimate = -1428.87866057 Ry estimated scf accuracy < 46.06451486 Ry iteration # 58 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 6.0 total cpu time spent up to now is 4355.2 secs total energy = -1426.56066816 Ry Harris-Foulkes estimate = -1428.10195652 Ry estimated scf accuracy < 30.82954527 Ry iteration # 59 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 6.1 total cpu time spent up to now is 4466.2 secs total energy = -1426.64034696 Ry Harris-Foulkes estimate = -1427.91243675 Ry estimated scf accuracy < 27.73204467 Ry iteration # 60 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 6.1 total cpu time spent up to now is 4580.1 secs total energy = -1425.01235094 Ry Harris-Foulkes estimate = -1429.42456814 Ry estimated scf accuracy < 62.46487541 Ry iteration # 61 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 6.1 total cpu time spent up to now is 4702.3 secs total energy = -1423.81265635 Ry Harris-Foulkes estimate = -1432.57035392 Ry estimated scf accuracy < 117.82309270 Ry iteration # 62 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 7.0 total cpu time spent up to now is 4834.0 secs total energy = -1424.33408820 Ry Harris-Foulkes estimate = -1431.52992486 Ry estimated scf accuracy < 115.48095048 Ry iteration # 63 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.80E-06, avg # of iterations = 9.8 total cpu time spent up to now is 4978.8 secs total energy = -1424.61802137 Ry Harris-Foulkes estimate = -1431.70617149 Ry estimated scf accuracy < 79.09456921 Ry iteration # 64 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.80E-06, avg # of iterations = 13.6 total cpu time spent up to now is 5165.9 secs total energy = -1424.34731461 Ry Harris-Foulkes estimate = -1432.47834745 Ry estimated scf accuracy < 81.59944049 Ry iteration # 65 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 11.8 total cpu time spent up to now is 5337.2 secs total energy = -1423.59762652 Ry Harris-Foulkes estimate = -1432.76119392 Ry estimated scf accuracy < 92.84892801 Ry iteration # 66 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 7.4 total cpu time spent up to now is 5478.3 secs total energy = -1424.52788752 Ry Harris-Foulkes estimate = -1430.64425491 Ry estimated scf accuracy < 68.53215628 Ry iteration # 67 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 6.8 total cpu time spent up to now is 5609.6 secs total energy = -1425.41268852 Ry Harris-Foulkes estimate = -1429.81508918 Ry estimated scf accuracy < 57.85941346 Ry iteration # 68 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 6.8 total cpu time spent up to now is 5741.5 secs total energy = -1420.46969559 Ry Harris-Foulkes estimate = -1433.68730398 Ry estimated scf accuracy < 124.20601335 Ry iteration # 69 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 12.8 total cpu time spent up to now is 5918.3 secs total energy = -1421.80302599 Ry Harris-Foulkes estimate = -1454.12431445 Ry estimated scf accuracy < 216.37167633 Ry iteration # 70 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 9.1 total cpu time spent up to now is 6082.5 secs total energy = -1423.24773452 Ry Harris-Foulkes estimate = -1434.68102234 Ry estimated scf accuracy < 120.75855571 Ry iteration # 71 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 7.0 total cpu time spent up to now is 6219.2 secs total energy = -1425.78636664 Ry Harris-Foulkes estimate = -1428.72545842 Ry estimated scf accuracy < 40.70456337 Ry iteration # 72 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 6.6 total cpu time spent up to now is 6348.1 secs total energy = -1423.11485200 Ry Harris-Foulkes estimate = -1434.13635011 Ry estimated scf accuracy < 146.77380767 Ry iteration # 73 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.80E-06, avg # of iterations = 10.4 total cpu time spent up to now is 6509.2 secs total energy = -1422.94915923 Ry Harris-Foulkes estimate = -1434.61334472 Ry estimated scf accuracy < 112.41345342 Ry iteration # 74 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.80E-06, avg # of iterations = 12.4 total cpu time spent up to now is 6710.8 secs total energy = -1421.93676122 Ry Harris-Foulkes estimate = -1437.14779357 Ry estimated scf accuracy < 165.43843615 Ry iteration # 75 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.80E-06, avg # of iterations = 13.6 total cpu time spent up to now is 6925.0 secs total energy = -1424.02804209 Ry Harris-Foulkes estimate = -1431.79424987 Ry estimated scf accuracy < 86.12840141 Ry iteration # 76 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 7.7 total cpu time spent up to now is 7069.7 secs total energy = -1423.62257875 Ry Harris-Foulkes estimate = -1430.85019906 Ry estimated scf accuracy < 76.36634162 Ry iteration # 77 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 7.2 total cpu time spent up to now is 7210.9 secs total energy = -1423.35936329 Ry Harris-Foulkes estimate = -1432.10157311 Ry estimated scf accuracy < 96.06015711 Ry iteration # 78 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 6.4 total cpu time spent up to now is 7341.9 secs total energy = -1421.66614820 Ry Harris-Foulkes estimate = -1441.74455224 Ry estimated scf accuracy < 173.16050996 Ry iteration # 79 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 10.1 total cpu time spent up to now is 7526.7 secs total energy = -1425.80477532 Ry Harris-Foulkes estimate = -1429.12171037 Ry estimated scf accuracy < 44.16715599 Ry iteration # 80 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 6.0 total cpu time spent up to now is 7651.8 secs total energy = -1420.57529277 Ry Harris-Foulkes estimate = -1432.72615439 Ry estimated scf accuracy < 124.09366621 Ry iteration # 81 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 7.1 total cpu time spent up to now is 7796.8 secs total energy = -1420.88127904 Ry Harris-Foulkes estimate = -1444.29837858 Ry estimated scf accuracy < 165.96223539 Ry iteration # 82 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 7.6 total cpu time spent up to now is 7953.1 secs total energy = -1422.35627873 Ry Harris-Foulkes estimate = -1432.69558681 Ry estimated scf accuracy < 141.29900821 Ry iteration # 83 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 7.7 total cpu time spent up to now is 8077.1 secs total energy = -1422.64286501 Ry Harris-Foulkes estimate = -1437.63734911 Ry estimated scf accuracy < 142.39645964 Ry iteration # 84 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 8.5 total cpu time spent up to now is 8223.0 secs total energy = -1424.25327362 Ry Harris-Foulkes estimate = -1430.50856533 Ry estimated scf accuracy < 72.09375011 Ry iteration # 85 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.80E-06, avg # of iterations = 12.0 total cpu time spent up to now is 8394.6 secs total energy = -1421.54998900 Ry Harris-Foulkes estimate = -1435.89452420 Ry estimated scf accuracy < 125.20881532 Ry iteration # 86 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 10.9 total cpu time spent up to now is 8568.5 secs total energy = -1420.95218434 Ry Harris-Foulkes estimate = -1436.92913049 Ry estimated scf accuracy < 144.33269911 Ry iteration # 87 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 9.4 total cpu time spent up to now is 8724.8 secs total energy = -1423.31361291 Ry Harris-Foulkes estimate = -1438.32115715 Ry estimated scf accuracy < 161.37887887 Ry iteration # 88 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 7.0 total cpu time spent up to now is 8852.6 secs total energy = -1422.28053500 Ry Harris-Foulkes estimate = -1430.23099735 Ry estimated scf accuracy < 80.68781365 Ry iteration # 89 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.80E-06, avg # of iterations = 11.8 total cpu time spent up to now is 9019.0 secs total energy = -1419.63402090 Ry Harris-Foulkes estimate = -1450.31830776 Ry estimated scf accuracy < 212.37481997 Ry iteration # 90 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 7.8 total cpu time spent up to now is 9162.9 secs total energy = -1421.50749148 Ry Harris-Foulkes estimate = -1438.10465164 Ry estimated scf accuracy < 156.74719267 Ry iteration # 91 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 7.1 total cpu time spent up to now is 9286.4 secs total energy = -1422.82973902 Ry Harris-Foulkes estimate = -1431.83029550 Ry estimated scf accuracy < 94.88974460 Ry iteration # 92 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 7.8 total cpu time spent up to now is 9415.3 secs total energy = -1419.50442685 Ry Harris-Foulkes estimate = -1449.01115492 Ry estimated scf accuracy < 261.57403822 Ry iteration # 93 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.80E-06, avg # of iterations = 12.4 total cpu time spent up to now is 9563.0 secs total energy = -1419.50681637 Ry Harris-Foulkes estimate = -1440.95556954 Ry estimated scf accuracy < 164.89023280 Ry iteration # 94 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 8.7 total cpu time spent up to now is 9708.6 secs total energy = -1417.88223709 Ry Harris-Foulkes estimate = -1449.93658852 Ry estimated scf accuracy < 250.61008321 Ry iteration # 95 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 9.1 total cpu time spent up to now is 9853.1 secs total energy = -1421.26958622 Ry Harris-Foulkes estimate = -1436.28410271 Ry estimated scf accuracy < 136.81372898 Ry iteration # 96 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 8.5 total cpu time spent up to now is 9995.7 secs total energy = -1422.58096064 Ry Harris-Foulkes estimate = -1433.75712877 Ry estimated scf accuracy < 109.98959715 Ry iteration # 97 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 7.3 total cpu time spent up to now is 10121.9 secs total energy = -1422.34210405 Ry Harris-Foulkes estimate = -1433.19420097 Ry estimated scf accuracy < 99.77284981 Ry iteration # 98 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 8.3 total cpu time spent up to now is 10259.2 secs total energy = -1419.95666711 Ry Harris-Foulkes estimate = -1450.22060315 Ry estimated scf accuracy < 210.19864142 Ry iteration # 99 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.80E-06, avg # of iterations = 12.9 total cpu time spent up to now is 10414.3 secs total energy = -1423.93393958 Ry Harris-Foulkes estimate = -1431.49798771 Ry estimated scf accuracy < 92.80676527 Ry iteration #100 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 6.2 total cpu time spent up to now is 10528.5 secs total energy = -1420.80554720 Ry Harris-Foulkes estimate = -1433.54961146 Ry estimated scf accuracy < 129.65428763 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Y2Ga2Fe15.save init_run : 40.87s CPU 29.83s WALL ( 1 calls) electrons : 12490.28s CPU 10495.22s WALL ( 1 calls) Called by init_run: wfcinit : 38.90s CPU 28.61s WALL ( 1 calls) potinit : 0.22s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 10860.31s CPU 9637.97s WALL ( 101 calls) sum_band : 1541.49s CPU 807.11s WALL ( 101 calls) v_of_rho : 3.30s CPU 1.78s WALL ( 101 calls) v_h : 1.15s CPU 0.65s WALL ( 101 calls) v_xc : 2.14s CPU 1.13s WALL ( 101 calls) newd : 78.69s CPU 43.31s WALL ( 101 calls) mix_rho : 2.86s CPU 1.54s WALL ( 101 calls) Called by c_bands: init_us_2 : 11.34s CPU 6.26s WALL ( 7308 calls) cegterg : 10651.03s CPU 9530.01s WALL ( 3636 calls) Called by sum_band: sum_band:bec : 292.98s CPU 148.52s WALL ( 3636 calls) addusdens : 15.43s CPU 9.34s WALL ( 101 calls) Called by *egterg: h_psi : 5886.04s CPU 4775.08s WALL ( 25209 calls) s_psi : 684.29s CPU 672.60s WALL ( 25209 calls) g_psi : 4.29s CPU 4.67s WALL ( 21537 calls) cdiaghg : 3119.09s CPU 3129.48s WALL ( 25137 calls) cegterg:over : 434.12s CPU 433.85s WALL ( 21537 calls) cegterg:upda : 230.26s CPU 229.78s WALL ( 21537 calls) cegterg:last : 154.37s CPU 154.09s WALL ( 5984 calls) cdiaghg:chol : 130.01s CPU 131.67s WALL ( 25137 calls) cdiaghg:inve : 115.42s CPU 116.12s WALL ( 25137 calls) cdiaghg:para : 238.28s CPU 241.45s WALL ( 50274 calls) Called by h_psi: h_psi:vloc : 4741.28s CPU 3723.69s WALL ( 25209 calls) h_psi:vnl : 1139.16s CPU 1046.29s WALL ( 25209 calls) add_vuspsi : 584.90s CPU 544.48s WALL ( 25209 calls) General routines calbec : 816.90s CPU 635.59s WALL ( 28845 calls) fft : 8.80s CPU 4.96s WALL ( 3133 calls) ffts : 1.33s CPU 0.69s WALL ( 808 calls) fftw : 5579.58s CPU 4141.38s WALL (14701460 calls) interpolate : 2.76s CPU 1.49s WALL ( 808 calls) davcio : 0.04s CPU 0.30s WALL ( 54 calls) Parallel routines fft_scatter : 3832.29s CPU 3087.13s WALL (14705401 calls) PWSCF : 3h28m CPU 2h55m WALL This run was terminated on: 9:37: 8 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=