Program PWSCF v.5.4.0 starts on 22Mar2017 at 8:24: 9 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 78 69 19 2908 2386 349 Max 79 70 20 2912 2410 351 Sum 5675 4989 1391 209549 172661 25207 bravais-lattice index = 14 lattice parameter (alat) = 14.0880 a.u. unit-cell volume = 1786.8874 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 216.00 number of Kohn-Sham states= 260 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 364.0000 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)= 14.087983 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.612969 celldm(5)= -0.543932 celldm(6)= 0.156901 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.156901 0.987614 0.000000 ) a(3) = ( -0.543932 -0.534243 0.647088 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.158869 0.709420 ) b(2) = ( 0.000000 1.012541 0.835965 ) b(3) = ( 0.000000 0.000000 1.545385 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Ge 4.00 72.64000 Ge( 1.00) Mn 15.00 54.93800 Mn( 1.00) Rh 17.00 102.90550 Rh( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3090770), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6181539), wk = 0.0250000 k( 4) = ( 0.0000000 0.2531352 0.2089912), wk = 0.0250000 k( 5) = ( 0.0000000 0.2531352 0.5180682), wk = 0.0250000 k( 6) = ( 0.0000000 0.2531352 0.8271451), wk = 0.0250000 k( 7) = ( 0.0000000 0.2531352 -0.4091627), wk = 0.0250000 k( 8) = ( 0.0000000 0.2531352 -0.1000857), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5062705 -0.4179825), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5062705 -0.1089055), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5062705 0.2001714), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0397172 0.1773550), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0397172 0.4864319), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0397172 0.7955089), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0397172 -0.4407989), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0397172 -0.1317220), wk = 0.0250000 k( 17) = ( 0.2500000 0.2134181 0.3863462), wk = 0.0250000 k( 18) = ( 0.2500000 0.2134181 0.6954231), wk = 0.0250000 k( 19) = ( 0.2500000 0.2134181 1.0045001), wk = 0.0250000 k( 20) = ( 0.2500000 0.2134181 -0.2318077), wk = 0.0250000 k( 21) = ( 0.2500000 0.2134181 0.0772692), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5459876 -0.2406275), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5459876 0.0684495), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5459876 0.3775264), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5459876 -0.8587814), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5459876 -0.5497045), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2928524 -0.0316363), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2928524 0.2774407), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2928524 0.5865176), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2928524 -0.6497902), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2928524 -0.3407132), wk = 0.0250000 k( 32) = ( -0.5000000 0.0794343 -0.3547099), wk = 0.0125000 k( 33) = ( -0.5000000 0.0794343 -0.0456330), wk = 0.0250000 k( 34) = ( -0.5000000 0.0794343 0.2634440), wk = 0.0250000 k( 35) = ( -0.5000000 0.3325696 -0.1457187), wk = 0.0250000 k( 36) = ( -0.5000000 0.3325696 0.1633583), wk = 0.0250000 k( 37) = ( -0.5000000 0.3325696 0.4724352), wk = 0.0250000 k( 38) = ( -0.5000000 0.3325696 -0.7638726), wk = 0.0250000 k( 39) = ( -0.5000000 0.3325696 -0.4547956), wk = 0.0250000 k( 40) = ( -0.5000000 -0.4268362 -0.7726924), wk = 0.0125000 k( 41) = ( -0.5000000 -0.4268362 -0.4636154), wk = 0.0250000 k( 42) = ( -0.5000000 -0.4268362 -0.1545385), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 209549 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 172661 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.40 Mb ( 606, 260) NL pseudopotentials 2.27 Mb ( 303, 492) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2911) G-vector shells 0.02 Mb ( 2817) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.62 Mb ( 606, 1040) Each subspace H/S matrix 0.46 Mb ( 173, 173) Each matrix 3.90 Mb ( 492, 2, 260) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 215.98971, renormalised to 216.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 42.9 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 172.9 secs total energy = -2645.62371116 Ry Harris-Foulkes estimate = -2660.14389805 Ry estimated scf accuracy < 16.76243247 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-03, avg # of iterations = 3.0 total cpu time spent up to now is 335.1 secs total energy = -2640.40350224 Ry Harris-Foulkes estimate = -2720.98939896 Ry estimated scf accuracy < 367.56461992 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-03, avg # of iterations = 4.0 total cpu time spent up to now is 513.9 secs total energy = -2657.88729978 Ry Harris-Foulkes estimate = -2660.26085648 Ry estimated scf accuracy < 26.23383840 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-03, avg # of iterations = 1.0 total cpu time spent up to now is 609.0 secs total energy = -2657.57667770 Ry Harris-Foulkes estimate = -2659.94307542 Ry estimated scf accuracy < 40.39242402 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-03, avg # of iterations = 1.0 total cpu time spent up to now is 703.3 secs total energy = -2658.43722573 Ry Harris-Foulkes estimate = -2658.96135601 Ry estimated scf accuracy < 18.51410927 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-03, avg # of iterations = 1.0 total cpu time spent up to now is 796.5 secs total energy = -2658.46723249 Ry Harris-Foulkes estimate = -2658.76454786 Ry estimated scf accuracy < 9.00693965 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-03, avg # of iterations = 1.0 total cpu time spent up to now is 889.4 secs total energy = -2658.35145995 Ry Harris-Foulkes estimate = -2658.73541445 Ry estimated scf accuracy < 6.25001908 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 1.0 total cpu time spent up to now is 983.0 secs total energy = -2658.34101026 Ry Harris-Foulkes estimate = -2658.81795900 Ry estimated scf accuracy < 9.71083505 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1077.4 secs total energy = -2658.49340518 Ry Harris-Foulkes estimate = -2658.63190563 Ry estimated scf accuracy < 3.61138650 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1170.1 secs total energy = -2658.46906713 Ry Harris-Foulkes estimate = -2658.70462448 Ry estimated scf accuracy < 7.85967102 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1265.6 secs total energy = -2658.51048225 Ry Harris-Foulkes estimate = -2658.62011947 Ry estimated scf accuracy < 3.98484803 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1359.6 secs total energy = -2658.55682333 Ry Harris-Foulkes estimate = -2658.57091280 Ry estimated scf accuracy < 0.21731125 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 1.7 total cpu time spent up to now is 1456.2 secs total energy = -2658.55087448 Ry Harris-Foulkes estimate = -2658.57285000 Ry estimated scf accuracy < 0.12340440 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-05, avg # of iterations = 1.4 total cpu time spent up to now is 1557.5 secs total energy = -2658.54933374 Ry Harris-Foulkes estimate = -2658.57356858 Ry estimated scf accuracy < 0.31424124 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-05, avg # of iterations = 2.1 total cpu time spent up to now is 1663.6 secs total energy = -2658.49279539 Ry Harris-Foulkes estimate = -2658.64598443 Ry estimated scf accuracy < 5.02637708 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-05, avg # of iterations = 2.2 total cpu time spent up to now is 1773.0 secs total energy = -2658.54375758 Ry Harris-Foulkes estimate = -2658.58275102 Ry estimated scf accuracy < 0.34432438 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-05, avg # of iterations = 1.6 total cpu time spent up to now is 1872.5 secs total energy = -2658.55764738 Ry Harris-Foulkes estimate = -2658.56887013 Ry estimated scf accuracy < 0.18642280 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1969.2 secs total energy = -2658.55937055 Ry Harris-Foulkes estimate = -2658.56993864 Ry estimated scf accuracy < 0.40163730 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-05, avg # of iterations = 1.0 total cpu time spent up to now is 2067.3 secs total energy = -2658.56425304 Ry Harris-Foulkes estimate = -2658.56508249 Ry estimated scf accuracy < 0.00555336 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 3.6 total cpu time spent up to now is 2192.8 secs total energy = -2658.56019739 Ry Harris-Foulkes estimate = -2658.56829305 Ry estimated scf accuracy < 0.24688290 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 3.7 total cpu time spent up to now is 2320.5 secs total energy = -2658.55421417 Ry Harris-Foulkes estimate = -2658.57526327 Ry estimated scf accuracy < 0.75221651 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 3.1 total cpu time spent up to now is 2451.4 secs total energy = -2658.56408358 Ry Harris-Foulkes estimate = -2658.56522798 Ry estimated scf accuracy < 0.02532318 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 1.1 total cpu time spent up to now is 2552.6 secs total energy = -2658.56415441 Ry Harris-Foulkes estimate = -2658.56544623 Ry estimated scf accuracy < 0.01639714 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 2.2 total cpu time spent up to now is 2675.1 secs total energy = -2658.56225997 Ry Harris-Foulkes estimate = -2658.56715386 Ry estimated scf accuracy < 0.11307433 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 2.0 total cpu time spent up to now is 2784.6 secs total energy = -2658.56265818 Ry Harris-Foulkes estimate = -2658.56691730 Ry estimated scf accuracy < 0.17129631 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 1.3 total cpu time spent up to now is 2883.5 secs total energy = -2658.56451084 Ry Harris-Foulkes estimate = -2658.56497198 Ry estimated scf accuracy < 0.00246676 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.0 total cpu time spent up to now is 2981.8 secs total energy = -2658.56423756 Ry Harris-Foulkes estimate = -2658.56517365 Ry estimated scf accuracy < 0.01379119 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.0 total cpu time spent up to now is 3083.1 secs total energy = -2658.56269649 Ry Harris-Foulkes estimate = -2658.56697630 Ry estimated scf accuracy < 0.17830163 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.0 total cpu time spent up to now is 3189.8 secs total energy = -2658.56442105 Ry Harris-Foulkes estimate = -2658.56517578 Ry estimated scf accuracy < 0.00875058 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.0 total cpu time spent up to now is 3293.1 secs total energy = -2658.56403301 Ry Harris-Foulkes estimate = -2658.56550690 Ry estimated scf accuracy < 0.04399102 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 1.8 total cpu time spent up to now is 3387.6 secs total energy = -2658.56366898 Ry Harris-Foulkes estimate = -2658.56548437 Ry estimated scf accuracy < 0.04604051 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 3.0 total cpu time spent up to now is 3502.1 secs total energy = -2658.55957378 Ry Harris-Foulkes estimate = -2658.57001190 Ry estimated scf accuracy < 0.33284366 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 3.0 total cpu time spent up to now is 3618.1 secs total energy = -2658.56457342 Ry Harris-Foulkes estimate = -2658.56505560 Ry estimated scf accuracy < 0.00813175 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.0 total cpu time spent up to now is 3729.0 secs total energy = -2658.56379922 Ry Harris-Foulkes estimate = -2658.56569796 Ry estimated scf accuracy < 0.04029306 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.3 total cpu time spent up to now is 3831.7 secs total energy = -2658.56185557 Ry Harris-Foulkes estimate = -2658.56771204 Ry estimated scf accuracy < 0.23013749 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.3 total cpu time spent up to now is 3947.8 secs total energy = -2658.56392153 Ry Harris-Foulkes estimate = -2658.56559139 Ry estimated scf accuracy < 0.01546053 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.0 total cpu time spent up to now is 4059.1 secs total energy = -2658.56419398 Ry Harris-Foulkes estimate = -2658.56526505 Ry estimated scf accuracy < 0.01608386 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.0 total cpu time spent up to now is 4157.2 secs total energy = -2658.56325552 Ry Harris-Foulkes estimate = -2658.56619323 Ry estimated scf accuracy < 0.11433961 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.1 total cpu time spent up to now is 4273.8 secs total energy = -2658.56328496 Ry Harris-Foulkes estimate = -2658.56627530 Ry estimated scf accuracy < 0.03141242 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 3.3 total cpu time spent up to now is 4406.1 secs total energy = -2658.55886430 Ry Harris-Foulkes estimate = -2658.56999085 Ry estimated scf accuracy < 0.35875481 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 3.7 total cpu time spent up to now is 4533.0 secs total energy = -2658.55755539 Ry Harris-Foulkes estimate = -2658.57196003 Ry estimated scf accuracy < 0.49869123 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 3.3 total cpu time spent up to now is 4654.4 secs total energy = -2658.56304369 Ry Harris-Foulkes estimate = -2658.56603205 Ry estimated scf accuracy < 0.07805520 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 3.4 total cpu time spent up to now is 4774.0 secs total energy = -2658.56140519 Ry Harris-Foulkes estimate = -2658.56814227 Ry estimated scf accuracy < 0.10535715 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 3.7 total cpu time spent up to now is 4917.9 secs total energy = -2658.55919935 Ry Harris-Foulkes estimate = -2658.56982076 Ry estimated scf accuracy < 0.23347845 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 3.3 total cpu time spent up to now is 5051.8 secs total energy = -2658.55349702 Ry Harris-Foulkes estimate = -2658.57658280 Ry estimated scf accuracy < 0.88000080 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 3.4 total cpu time spent up to now is 5194.6 secs total energy = -2658.56134294 Ry Harris-Foulkes estimate = -2658.56723901 Ry estimated scf accuracy < 0.04103155 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 3.9 total cpu time spent up to now is 5356.2 secs total energy = -2658.55078178 Ry Harris-Foulkes estimate = -2658.57563900 Ry estimated scf accuracy < 0.45398555 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 4.1 total cpu time spent up to now is 5512.9 secs total energy = -2658.53182252 Ry Harris-Foulkes estimate = -2658.60293732 Ry estimated scf accuracy < 2.37984737 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 4.4 total cpu time spent up to now is 5692.5 secs total energy = -2658.55616811 Ry Harris-Foulkes estimate = -2658.57394529 Ry estimated scf accuracy < 0.22718283 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 4.0 total cpu time spent up to now is 5864.9 secs total energy = -2658.53736536 Ry Harris-Foulkes estimate = -2658.59040737 Ry estimated scf accuracy < 1.90024218 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 4.3 total cpu time spent up to now is 6024.2 secs total energy = -2658.53609653 Ry Harris-Foulkes estimate = -2658.58341835 Ry estimated scf accuracy < 1.37499196 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 4.6 total cpu time spent up to now is 6226.4 secs total energy = -2658.41776588 Ry Harris-Foulkes estimate = -2658.72955301 Ry estimated scf accuracy < 9.24784849 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 4.7 total cpu time spent up to now is 6427.8 secs total energy = -2658.54498272 Ry Harris-Foulkes estimate = -2658.58201584 Ry estimated scf accuracy < 0.44271275 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 4.5 total cpu time spent up to now is 6625.7 secs total energy = -2658.50446459 Ry Harris-Foulkes estimate = -2658.61896829 Ry estimated scf accuracy < 2.61854830 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 4.5 total cpu time spent up to now is 6818.4 secs total energy = -2658.47132673 Ry Harris-Foulkes estimate = -2658.66965963 Ry estimated scf accuracy < 5.99497641 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 4.7 total cpu time spent up to now is 7039.7 secs total energy = -2658.46994034 Ry Harris-Foulkes estimate = -2658.64658452 Ry estimated scf accuracy < 2.04636022 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 4.8 total cpu time spent up to now is 7257.6 secs total energy = -2658.49918699 Ry Harris-Foulkes estimate = -2658.61880781 Ry estimated scf accuracy < 2.09493080 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 4.8 total cpu time spent up to now is 7446.9 secs total energy = -2658.46785339 Ry Harris-Foulkes estimate = -2658.66887713 Ry estimated scf accuracy < 5.00562794 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 4.8 total cpu time spent up to now is 7651.5 secs total energy = -2658.45176381 Ry Harris-Foulkes estimate = -2658.68926588 Ry estimated scf accuracy < 2.31240926 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 5.2 total cpu time spent up to now is 7862.7 secs total energy = -2657.99011715 Ry Harris-Foulkes estimate = -2659.34700908 Ry estimated scf accuracy < 30.80690713 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 5.9 total cpu time spent up to now is 8076.9 secs total energy = -2657.92466305 Ry Harris-Foulkes estimate = -2659.69670919 Ry estimated scf accuracy < 34.10966782 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 5.5 total cpu time spent up to now is 8319.8 secs total energy = -2658.35418494 Ry Harris-Foulkes estimate = -2658.75347073 Ry estimated scf accuracy < 10.89629718 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 5.3 total cpu time spent up to now is 8558.3 secs total energy = -2658.12722536 Ry Harris-Foulkes estimate = -2658.89459184 Ry estimated scf accuracy < 8.49193812 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 5.4 total cpu time spent up to now is 8783.4 secs total energy = -2658.03120211 Ry Harris-Foulkes estimate = -2659.13665595 Ry estimated scf accuracy < 18.93904673 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 5.5 total cpu time spent up to now is 9009.4 secs total energy = -2658.06153554 Ry Harris-Foulkes estimate = -2659.43402829 Ry estimated scf accuracy < 27.16857909 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 5.4 total cpu time spent up to now is 9233.5 secs total energy = -2658.22561532 Ry Harris-Foulkes estimate = -2658.78921891 Ry estimated scf accuracy < 6.26871115 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 5.5 total cpu time spent up to now is 9480.6 secs total energy = -2657.50208992 Ry Harris-Foulkes estimate = -2659.42299191 Ry estimated scf accuracy < 24.07405746 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 6.3 total cpu time spent up to now is 9718.1 secs total energy = -2657.38736441 Ry Harris-Foulkes estimate = -2660.92771659 Ry estimated scf accuracy < 40.23524457 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 6.0 total cpu time spent up to now is 10046.6 secs total energy = -2657.50132580 Ry Harris-Foulkes estimate = -2660.64747635 Ry estimated scf accuracy < 35.52102424 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 6.0 total cpu time spent up to now is 10325.3 secs total energy = -2657.86349944 Ry Harris-Foulkes estimate = -2659.59647457 Ry estimated scf accuracy < 35.48512929 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 5.9 total cpu time spent up to now is 10551.6 secs total energy = -2657.75455579 Ry Harris-Foulkes estimate = -2658.94403275 Ry estimated scf accuracy < 17.01163342 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 6.1 total cpu time spent up to now is 10830.5 secs total energy = -2657.26441374 Ry Harris-Foulkes estimate = -2663.79366062 Ry estimated scf accuracy < 55.09861463 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 7.4 total cpu time spent up to now is 11195.3 secs total energy = -2657.78319668 Ry Harris-Foulkes estimate = -2659.09730900 Ry estimated scf accuracy < 12.27208976 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 5.8 total cpu time spent up to now is 11476.7 secs total energy = -2657.00797003 Ry Harris-Foulkes estimate = -2661.10607554 Ry estimated scf accuracy < 49.01469722 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 6.1 total cpu time spent up to now is 11792.6 secs total energy = -2657.37832786 Ry Harris-Foulkes estimate = -2660.34092404 Ry estimated scf accuracy < 41.28992063 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 6.3 total cpu time spent up to now is 12123.7 secs total energy = -2656.03966541 Ry Harris-Foulkes estimate = -2661.58483150 Ry estimated scf accuracy < 51.82652022 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 6.0 total cpu time spent up to now is 12418.0 secs total energy = -2656.91535959 Ry Harris-Foulkes estimate = -2660.50216960 Ry estimated scf accuracy < 44.87108985 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 5.8 total cpu time spent up to now is 12682.5 secs total energy = -2657.95786151 Ry Harris-Foulkes estimate = -2659.28745390 Ry estimated scf accuracy < 20.74104459 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 6.0 total cpu time spent up to now is 13010.1 secs total energy = -2657.63597312 Ry Harris-Foulkes estimate = -2660.47215255 Ry estimated scf accuracy < 33.35304710 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 6.0 total cpu time spent up to now is 13364.8 secs total energy = -2655.54953059 Ry Harris-Foulkes estimate = -2662.74906831 Ry estimated scf accuracy < 74.36234632 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 7.0 total cpu time spent up to now is 13693.7 secs total energy = -2655.02937900 Ry Harris-Foulkes estimate = -2668.18721502 Ry estimated scf accuracy < 112.25255716 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 10.6 total cpu time spent up to now is 14110.8 secs total energy = -2657.93589384 Ry Harris-Foulkes estimate = -2659.13528038 Ry estimated scf accuracy < 19.96990996 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 6.2 total cpu time spent up to now is 14395.6 secs total energy = -2656.47614228 Ry Harris-Foulkes estimate = -2661.44928557 Ry estimated scf accuracy < 41.79854166 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 6.0 total cpu time spent up to now is 14696.0 secs total energy = -2657.58489999 Ry Harris-Foulkes estimate = -2658.91128409 Ry estimated scf accuracy < 12.96674186 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 6.7 total cpu time spent up to now is 15021.7 secs total energy = -2656.77785653 Ry Harris-Foulkes estimate = -2665.76405510 Ry estimated scf accuracy < 77.80779027 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 11.3 total cpu time spent up to now is 15500.9 secs total energy = -2657.56052357 Ry Harris-Foulkes estimate = -2659.81295294 Ry estimated scf accuracy < 30.20701328 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 5.9 total cpu time spent up to now is 15777.6 secs total energy = -2656.13657352 Ry Harris-Foulkes estimate = -2660.11598080 Ry estimated scf accuracy < 38.24779860 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 6.8 total cpu time spent up to now is 16097.5 secs total energy = -2656.15510078 Ry Harris-Foulkes estimate = -2667.02410806 Ry estimated scf accuracy < 85.41476085 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 11.5 total cpu time spent up to now is 16585.7 secs total energy = -2657.62872782 Ry Harris-Foulkes estimate = -2660.52502394 Ry estimated scf accuracy < 40.74217954 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 6.1 total cpu time spent up to now is 16891.0 secs total energy = -2656.55407621 Ry Harris-Foulkes estimate = -2661.88937883 Ry estimated scf accuracy < 68.93663062 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 6.1 total cpu time spent up to now is 17184.1 secs total energy = -2657.69623635 Ry Harris-Foulkes estimate = -2659.56256600 Ry estimated scf accuracy < 29.72542898 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 7.1 total cpu time spent up to now is 17491.4 secs total energy = -2657.03341548 Ry Harris-Foulkes estimate = -2664.05763964 Ry estimated scf accuracy < 64.27538407 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 7.9 total cpu time spent up to now is 17867.5 secs total energy = -2654.73240235 Ry Harris-Foulkes estimate = -2659.79043226 Ry estimated scf accuracy < 28.90534263 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.14E-06, avg # of iterations = 8.0 total cpu time spent up to now is 18239.2 secs total energy = -2653.07113516 Ry Harris-Foulkes estimate = -2678.17214938 Ry estimated scf accuracy < 161.63038446 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 17.0 total cpu time spent up to now is 18786.9 secs total energy = -2657.46919413 Ry Harris-Foulkes estimate = -2662.77987768 Ry estimated scf accuracy < 56.74283788 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 6.8 total cpu time spent up to now is 19122.8 secs total energy = -2655.84087788 Ry Harris-Foulkes estimate = -2661.08113087 Ry estimated scf accuracy < 44.83680566 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.14E-06, avg # of iterations = 6.4 total cpu time spent up to now is 19459.1 secs total energy = -2655.65191821 Ry Harris-Foulkes estimate = -2664.68014708 Ry estimated scf accuracy < 80.83642807 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 6.1 total cpu time spent up to now is 19803.3 secs total energy = -2657.62562950 Ry Harris-Foulkes estimate = -2659.46506671 Ry estimated scf accuracy < 23.65456483 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 6.9 total cpu time spent up to now is 20153.0 secs total energy = -2656.37272529 Ry Harris-Foulkes estimate = -2666.40070695 Ry estimated scf accuracy < 77.71471307 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 8.9 total cpu time spent up to now is 20693.6 secs total energy = -2654.57708179 Ry Harris-Foulkes estimate = -2662.59556748 Ry estimated scf accuracy < 74.54379649 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file MnGeRh.save init_run : 58.57s CPU 41.06s WALL ( 1 calls) electrons : 26001.05s CPU 20669.98s WALL ( 1 calls) Called by init_run: wfcinit : 56.72s CPU 39.89s WALL ( 1 calls) potinit : 0.27s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 22038.41s CPU 18575.36s WALL ( 100 calls) sum_band : 3887.42s CPU 2033.94s WALL ( 100 calls) v_of_rho : 4.77s CPU 2.44s WALL ( 101 calls) v_h : 0.60s CPU 0.31s WALL ( 101 calls) v_xc : 4.17s CPU 2.13s WALL ( 101 calls) newd : 61.19s CPU 33.72s WALL ( 101 calls) mix_rho : 4.51s CPU 2.32s WALL ( 100 calls) Called by c_bands: init_us_2 : 25.50s CPU 13.28s WALL ( 8442 calls) cegterg : 21672.30s CPU 18383.87s WALL ( 4200 calls) Called by sum_band: sum_band:bec : 134.20s CPU 68.13s WALL ( 4200 calls) addusdens : 13.37s CPU 9.28s WALL ( 100 calls) Called by *egterg: h_psi : 14580.26s CPU 11342.04s WALL ( 22698 calls) s_psi : 554.00s CPU 552.37s WALL ( 22698 calls) g_psi : 11.67s CPU 12.25s WALL ( 18456 calls) cdiaghg : 4295.07s CPU 4307.93s WALL ( 22656 calls) cegterg:over : 899.38s CPU 898.62s WALL ( 18456 calls) cegterg:upda : 571.17s CPU 571.13s WALL ( 18456 calls) cegterg:last : 408.13s CPU 408.38s WALL ( 6001 calls) cdiaghg:chol : 173.54s CPU 175.25s WALL ( 22656 calls) cdiaghg:inve : 148.78s CPU 148.74s WALL ( 22656 calls) cdiaghg:para : 305.28s CPU 308.74s WALL ( 45312 calls) Called by h_psi: h_psi:vloc : 13201.97s CPU 9967.98s WALL ( 22698 calls) h_psi:vnl : 1339.76s CPU 1342.17s WALL ( 22698 calls) add_vuspsi : 619.68s CPU 622.59s WALL ( 22698 calls) General routines calbec : 1180.30s CPU 954.21s WALL ( 26898 calls) fft : 15.61s CPU 8.21s WALL ( 3123 calls) ffts : 4.20s CPU 2.17s WALL ( 804 calls) fftw : 15929.94s CPU 11277.12s WALL (18006164 calls) interpolate : 8.32s CPU 4.34s WALL ( 804 calls) davcio : 0.10s CPU 0.93s WALL ( 60 calls) Parallel routines fft_scatter : 9171.20s CPU 7694.02s WALL (18010091 calls) PWSCF : 7h14m CPU 5h45m WALL This run was terminated on: 14: 9:25 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=