Program PWSCF v.5.4.0 starts on 22Mar2017 at 8:29:56 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 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 68 68 18 2365 2365 342 Max 69 69 19 2367 2367 347 Sum 4911 4911 1361 170339 170339 24869 bravais-lattice index = 14 lattice parameter (alat) = 13.9680 a.u. unit-cell volume = 1762.7418 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 186.00 number of Kohn-Sham states= 224 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 13.968030 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.613987 celldm(5)= -0.523641 celldm(6)= 0.137628 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.137628 0.990484 0.000000 ) a(3) = ( -0.523641 -0.547125 0.653034 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.138951 0.685444 ) b(2) = ( 0.000000 1.009607 0.845870 ) b(3) = ( 0.000000 0.000000 1.531314 ) 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mn 15.00 54.93800 Mn( 1.00) Ti 12.00 47.86700 Ti( 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 0.3062628), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6125255), wk = 0.0250000 k( 4) = ( 0.0000000 0.2524019 0.2114675), wk = 0.0250000 k( 5) = ( 0.0000000 0.2524019 0.5177303), wk = 0.0250000 k( 6) = ( 0.0000000 0.2524019 0.8239930), wk = 0.0250000 k( 7) = ( 0.0000000 0.2524019 -0.4010580), wk = 0.0250000 k( 8) = ( 0.0000000 0.2524019 -0.0947953), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5048037 -0.4229350), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5048037 -0.1166722), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5048037 0.1895905), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0347376 0.1713610), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0347376 0.4776237), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0347376 0.7838865), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0347376 -0.4411646), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0347376 -0.1349018), wk = 0.0250000 k( 17) = ( 0.2500000 0.2176642 0.3828285), wk = 0.0250000 k( 18) = ( 0.2500000 0.2176642 0.6890912), wk = 0.0250000 k( 19) = ( 0.2500000 0.2176642 0.9953540), wk = 0.0250000 k( 20) = ( 0.2500000 0.2176642 -0.2296971), wk = 0.0250000 k( 21) = ( 0.2500000 0.2176642 0.0765657), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5395414 -0.2515740), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5395414 0.0546887), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5395414 0.3609515), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5395414 -0.8640996), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5395414 -0.5578368), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2871395 -0.0401065), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2871395 0.2661562), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2871395 0.5724190), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2871395 -0.6526321), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2871395 -0.3463693), wk = 0.0250000 k( 32) = ( -0.5000000 0.0694753 -0.3427219), wk = 0.0125000 k( 33) = ( -0.5000000 0.0694753 -0.0364592), wk = 0.0250000 k( 34) = ( -0.5000000 0.0694753 0.2698036), wk = 0.0250000 k( 35) = ( -0.5000000 0.3218771 -0.1312544), wk = 0.0250000 k( 36) = ( -0.5000000 0.3218771 0.1750083), wk = 0.0250000 k( 37) = ( -0.5000000 0.3218771 0.4812711), wk = 0.0250000 k( 38) = ( -0.5000000 0.3218771 -0.7437799), wk = 0.0250000 k( 39) = ( -0.5000000 0.3218771 -0.4375172), wk = 0.0250000 k( 40) = ( -0.5000000 -0.4353285 -0.7656569), wk = 0.0125000 k( 41) = ( -0.5000000 -0.4353285 -0.4593941), wk = 0.0250000 k( 42) = ( -0.5000000 -0.4353285 -0.1531314), 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: 170339 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.11 Mb ( 618, 224) NL pseudopotentials 2.32 Mb ( 309, 492) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2366) G-vector shells 0.02 Mb ( 2268) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.45 Mb ( 618, 896) Each subspace H/S matrix 0.34 Mb ( 149, 149) Each matrix 3.36 Mb ( 492, 2, 224) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 185.32104, renormalised to 186.00000 Starting wfc are 168 randomized atomic wfcs + 56 random wfc total cpu time spent up to now is 30.7 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 total cpu time spent up to now is 230.6 secs total energy = -1988.67735094 Ry Harris-Foulkes estimate = -1993.68622637 Ry estimated scf accuracy < 6.20854697 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-03, avg # of iterations = 4.3 total cpu time spent up to now is 382.3 secs total energy = -1982.48571526 Ry Harris-Foulkes estimate = -2006.30077966 Ry estimated scf accuracy < 110.70558292 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-03, avg # of iterations = 6.1 total cpu time spent up to now is 570.4 secs total energy = -1987.24508209 Ry Harris-Foulkes estimate = -1996.35696599 Ry estimated scf accuracy < 92.49756707 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-03, avg # of iterations = 5.3 total cpu time spent up to now is 724.7 secs total energy = -1991.34957553 Ry Harris-Foulkes estimate = -1993.65749651 Ry estimated scf accuracy < 24.63098673 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-03, avg # of iterations = 3.1 total cpu time spent up to now is 818.8 secs total energy = -1992.50179891 Ry Harris-Foulkes estimate = -1993.06535200 Ry estimated scf accuracy < 7.70821590 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-03, avg # of iterations = 1.0 total cpu time spent up to now is 897.8 secs total energy = -1992.63996759 Ry Harris-Foulkes estimate = -1992.78230664 Ry estimated scf accuracy < 1.67032797 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-04, avg # of iterations = 3.6 total cpu time spent up to now is 988.6 secs total energy = -1992.64858461 Ry Harris-Foulkes estimate = -1992.75292078 Ry estimated scf accuracy < 0.84061829 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-04, avg # of iterations = 5.4 total cpu time spent up to now is 1090.4 secs total energy = -1992.66241674 Ry Harris-Foulkes estimate = -1992.73256875 Ry estimated scf accuracy < 0.93521771 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1171.9 secs total energy = -1992.69042126 Ry Harris-Foulkes estimate = -1992.72237105 Ry estimated scf accuracy < 0.43158433 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 1.1 total cpu time spent up to now is 1252.7 secs total energy = -1992.69649362 Ry Harris-Foulkes estimate = -1992.71533843 Ry estimated scf accuracy < 0.32187089 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 1.2 total cpu time spent up to now is 1332.4 secs total energy = -1992.70118243 Ry Harris-Foulkes estimate = -1992.71022834 Ry estimated scf accuracy < 0.08552555 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-05, avg # of iterations = 6.7 total cpu time spent up to now is 1480.5 secs total energy = -1992.70745199 Ry Harris-Foulkes estimate = -1992.71302530 Ry estimated scf accuracy < 0.03400071 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 2.9 total cpu time spent up to now is 1568.9 secs total energy = -1992.70754571 Ry Harris-Foulkes estimate = -1992.71379174 Ry estimated scf accuracy < 0.07872810 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1656.5 secs total energy = -1992.70815630 Ry Harris-Foulkes estimate = -1992.71344011 Ry estimated scf accuracy < 0.06448677 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1736.3 secs total energy = -1992.70965842 Ry Harris-Foulkes estimate = -1992.71136623 Ry estimated scf accuracy < 0.01870818 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 2.2 total cpu time spent up to now is 1822.8 secs total energy = -1992.70945741 Ry Harris-Foulkes estimate = -1992.71151969 Ry estimated scf accuracy < 0.01120313 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-06, avg # of iterations = 6.4 total cpu time spent up to now is 1937.5 secs total energy = -1992.70904071 Ry Harris-Foulkes estimate = -1992.71241940 Ry estimated scf accuracy < 0.04223655 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-06, avg # of iterations = 2.0 total cpu time spent up to now is 2023.0 secs total energy = -1992.71014189 Ry Harris-Foulkes estimate = -1992.71124927 Ry estimated scf accuracy < 0.00994528 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2101.5 secs total energy = -1992.70993586 Ry Harris-Foulkes estimate = -1992.71129788 Ry estimated scf accuracy < 0.02286364 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-06, avg # of iterations = 2.6 total cpu time spent up to now is 2191.2 secs total energy = -1992.70902909 Ry Harris-Foulkes estimate = -1992.71202448 Ry estimated scf accuracy < 0.04036063 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-06, avg # of iterations = 2.1 total cpu time spent up to now is 2274.1 secs total energy = -1992.71032132 Ry Harris-Foulkes estimate = -1992.71112372 Ry estimated scf accuracy < 0.00668034 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-06, avg # of iterations = 6.0 total cpu time spent up to now is 2392.7 secs total energy = -1992.70994286 Ry Harris-Foulkes estimate = -1992.71166221 Ry estimated scf accuracy < 0.01278392 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-06, avg # of iterations = 3.9 total cpu time spent up to now is 2489.5 secs total energy = -1992.71034966 Ry Harris-Foulkes estimate = -1992.71097057 Ry estimated scf accuracy < 0.00826556 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2568.1 secs total energy = -1992.71036330 Ry Harris-Foulkes estimate = -1992.71094392 Ry estimated scf accuracy < 0.00573404 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-06, avg # of iterations = 3.1 total cpu time spent up to now is 2654.0 secs total energy = -1992.70947393 Ry Harris-Foulkes estimate = -1992.71203130 Ry estimated scf accuracy < 0.03958878 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.08E-06, avg # of iterations = 7.1 total cpu time spent up to now is 2764.0 secs total energy = -1992.71023646 Ry Harris-Foulkes estimate = -1992.71129801 Ry estimated scf accuracy < 0.00729386 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-06, avg # of iterations = 1.3 total cpu time spent up to now is 2837.3 secs total energy = -1992.71032464 Ry Harris-Foulkes estimate = -1992.71093021 Ry estimated scf accuracy < 0.00646430 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-06, avg # of iterations = 5.3 total cpu time spent up to now is 2931.6 secs total energy = -1992.70976071 Ry Harris-Foulkes estimate = -1992.71134889 Ry estimated scf accuracy < 0.01326146 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-06, avg # of iterations = 6.4 total cpu time spent up to now is 3057.8 secs total energy = -1992.70529498 Ry Harris-Foulkes estimate = -1992.71629309 Ry estimated scf accuracy < 0.21041720 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-06, avg # of iterations = 6.4 total cpu time spent up to now is 3191.2 secs total energy = -1992.70863418 Ry Harris-Foulkes estimate = -1992.71294284 Ry estimated scf accuracy < 0.06802890 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-06, avg # of iterations = 3.8 total cpu time spent up to now is 3282.1 secs total energy = -1992.71033772 Ry Harris-Foulkes estimate = -1992.71118467 Ry estimated scf accuracy < 0.01007110 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3356.0 secs total energy = -1992.71055762 Ry Harris-Foulkes estimate = -1992.71075216 Ry estimated scf accuracy < 0.00067165 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-07, avg # of iterations = 5.7 total cpu time spent up to now is 3489.5 secs total energy = -1992.70900977 Ry Harris-Foulkes estimate = -1992.71234027 Ry estimated scf accuracy < 0.04636142 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-07, avg # of iterations = 5.7 total cpu time spent up to now is 3628.2 secs total energy = -1992.70924354 Ry Harris-Foulkes estimate = -1992.71230586 Ry estimated scf accuracy < 0.04363313 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-07, avg # of iterations = 5.7 total cpu time spent up to now is 3761.1 secs total energy = -1992.71004233 Ry Harris-Foulkes estimate = -1992.71154913 Ry estimated scf accuracy < 0.02478307 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-07, avg # of iterations = 5.8 total cpu time spent up to now is 3888.2 secs total energy = -1992.71041330 Ry Harris-Foulkes estimate = -1992.71108301 Ry estimated scf accuracy < 0.00508150 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-07, avg # of iterations = 5.9 total cpu time spent up to now is 4019.0 secs total energy = -1992.70984149 Ry Harris-Foulkes estimate = -1992.71176021 Ry estimated scf accuracy < 0.02456348 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-07, avg # of iterations = 6.0 total cpu time spent up to now is 4147.4 secs total energy = -1992.71069200 Ry Harris-Foulkes estimate = -1992.71090964 Ry estimated scf accuracy < 0.00240216 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-07, avg # of iterations = 2.6 total cpu time spent up to now is 4222.3 secs total energy = -1992.71077560 Ry Harris-Foulkes estimate = -1992.71078990 Ry estimated scf accuracy < 0.00024048 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 3.8 total cpu time spent up to now is 4309.9 secs total energy = -1992.71078086 Ry Harris-Foulkes estimate = -1992.71080472 Ry estimated scf accuracy < 0.00030329 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 4378.6 secs total energy = -1992.71078771 Ry Harris-Foulkes estimate = -1992.71079746 Ry estimated scf accuracy < 0.00005031 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 4.0 total cpu time spent up to now is 4477.8 secs total energy = -1992.71078350 Ry Harris-Foulkes estimate = -1992.71080227 Ry estimated scf accuracy < 0.00010118 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 4.4 total cpu time spent up to now is 4585.3 secs total energy = -1992.71075480 Ry Harris-Foulkes estimate = -1992.71083543 Ry estimated scf accuracy < 0.00097751 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 4.7 total cpu time spent up to now is 4695.3 secs total energy = -1992.71077260 Ry Harris-Foulkes estimate = -1992.71081952 Ry estimated scf accuracy < 0.00075402 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 4.2 total cpu time spent up to now is 4794.6 secs total energy = -1992.71078610 Ry Harris-Foulkes estimate = -1992.71080491 Ry estimated scf accuracy < 0.00025721 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 3.1 total cpu time spent up to now is 4882.1 secs total energy = -1992.71079111 Ry Harris-Foulkes estimate = -1992.71080068 Ry estimated scf accuracy < 0.00009707 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4953.6 secs total energy = -1992.71079462 Ry Harris-Foulkes estimate = -1992.71079632 Ry estimated scf accuracy < 0.00001778 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 5037.6 secs total energy = -1992.71079500 Ry Harris-Foulkes estimate = -1992.71079590 Ry estimated scf accuracy < 0.00000447 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 4.3 total cpu time spent up to now is 5150.1 secs total energy = -1992.71079077 Ry Harris-Foulkes estimate = -1992.71080034 Ry estimated scf accuracy < 0.00013448 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 5.0 total cpu time spent up to now is 5285.5 secs total energy = -1992.71078086 Ry Harris-Foulkes estimate = -1992.71081200 Ry estimated scf accuracy < 0.00044211 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 5.0 total cpu time spent up to now is 5412.5 secs total energy = -1992.71079353 Ry Harris-Foulkes estimate = -1992.71079906 Ry estimated scf accuracy < 0.00007369 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5516.7 secs total energy = -1992.71079614 Ry Harris-Foulkes estimate = -1992.71079623 Ry estimated scf accuracy < 0.00000110 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-10, avg # of iterations = 1.1 total cpu time spent up to now is 5592.4 secs total energy = -1992.71079615 Ry Harris-Foulkes estimate = -1992.71079619 Ry estimated scf accuracy < 0.00000049 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 2.9 total cpu time spent up to now is 5677.9 secs total energy = -1992.71079608 Ry Harris-Foulkes estimate = -1992.71079625 Ry estimated scf accuracy < 0.00000262 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 3.7 total cpu time spent up to now is 5768.6 secs total energy = -1992.71079606 Ry Harris-Foulkes estimate = -1992.71079627 Ry estimated scf accuracy < 0.00000293 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 2.6 total cpu time spent up to now is 5850.7 secs total energy = -1992.71079614 Ry Harris-Foulkes estimate = -1992.71079618 Ry estimated scf accuracy < 0.00000016 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 4.2 total cpu time spent up to now is 5960.9 secs total energy = -1992.71079602 Ry Harris-Foulkes estimate = -1992.71079632 Ry estimated scf accuracy < 0.00000295 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 4.3 total cpu time spent up to now is 6075.5 secs total energy = -1992.71079614 Ry Harris-Foulkes estimate = -1992.71079620 Ry estimated scf accuracy < 0.00000060 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 4.0 total cpu time spent up to now is 6182.5 secs total energy = -1992.71079607 Ry Harris-Foulkes estimate = -1992.71079626 Ry estimated scf accuracy < 0.00000255 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 4.7 total cpu time spent up to now is 6298.3 secs total energy = -1992.71079601 Ry Harris-Foulkes estimate = -1992.71079633 Ry estimated scf accuracy < 0.00000447 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 4.8 total cpu time spent up to now is 6414.4 secs total energy = -1992.71079608 Ry Harris-Foulkes estimate = -1992.71079625 Ry estimated scf accuracy < 0.00000228 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 4.6 total cpu time spent up to now is 6529.7 secs total energy = -1992.71079606 Ry Harris-Foulkes estimate = -1992.71079629 Ry estimated scf accuracy < 0.00000310 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 4.0 total cpu time spent up to now is 6640.3 secs total energy = -1992.71079616 Ry Harris-Foulkes estimate = -1992.71079619 Ry estimated scf accuracy < 0.00000036 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 3.0 total cpu time spent up to now is 6724.8 secs total energy = -1992.71079614 Ry Harris-Foulkes estimate = -1992.71079619 Ry estimated scf accuracy < 0.00000074 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 4.1 total cpu time spent up to now is 6830.8 secs total energy = -1992.71079604 Ry Harris-Foulkes estimate = -1992.71079629 Ry estimated scf accuracy < 0.00000363 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 6951.3 secs total energy = -1992.71079604 Ry Harris-Foulkes estimate = -1992.71079631 Ry estimated scf accuracy < 0.00000316 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 4.4 total cpu time spent up to now is 7064.2 secs total energy = -1992.71079612 Ry Harris-Foulkes estimate = -1992.71079620 Ry estimated scf accuracy < 0.00000056 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 4.8 total cpu time spent up to now is 7186.1 secs total energy = -1992.71079588 Ry Harris-Foulkes estimate = -1992.71079648 Ry estimated scf accuracy < 0.00000951 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 7313.3 secs total energy = -1992.71079609 Ry Harris-Foulkes estimate = -1992.71079626 Ry estimated scf accuracy < 0.00000238 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 4.0 total cpu time spent up to now is 7414.8 secs total energy = -1992.71079613 Ry Harris-Foulkes estimate = -1992.71079621 Ry estimated scf accuracy < 0.00000100 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 4.1 total cpu time spent up to now is 7521.5 secs total energy = -1992.71079610 Ry Harris-Foulkes estimate = -1992.71079625 Ry estimated scf accuracy < 0.00000210 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 4.1 total cpu time spent up to now is 7622.0 secs total energy = -1992.71079612 Ry Harris-Foulkes estimate = -1992.71079621 Ry estimated scf accuracy < 0.00000107 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 4.4 total cpu time spent up to now is 7741.0 secs total energy = -1992.71079598 Ry Harris-Foulkes estimate = -1992.71079632 Ry estimated scf accuracy < 0.00000319 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 7904.4 secs total energy = -1992.71079559 Ry Harris-Foulkes estimate = -1992.71079676 Ry estimated scf accuracy < 0.00001860 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 8032.2 secs total energy = -1992.71079604 Ry Harris-Foulkes estimate = -1992.71079630 Ry estimated scf accuracy < 0.00000378 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 4.5 total cpu time spent up to now is 8174.7 secs total energy = -1992.71079612 Ry Harris-Foulkes estimate = -1992.71079621 Ry estimated scf accuracy < 0.00000079 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 4.5 total cpu time spent up to now is 8294.1 secs total energy = -1992.71079601 Ry Harris-Foulkes estimate = -1992.71079634 Ry estimated scf accuracy < 0.00000333 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 4.8 total cpu time spent up to now is 8414.0 secs total energy = -1992.71079612 Ry Harris-Foulkes estimate = -1992.71079622 Ry estimated scf accuracy < 0.00000136 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 4.2 total cpu time spent up to now is 8528.2 secs total energy = -1992.71079601 Ry Harris-Foulkes estimate = -1992.71079630 Ry estimated scf accuracy < 0.00000370 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 8657.6 secs total energy = -1992.71079576 Ry Harris-Foulkes estimate = -1992.71079657 Ry estimated scf accuracy < 0.00001150 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 8790.0 secs total energy = -1992.71079582 Ry Harris-Foulkes estimate = -1992.71079646 Ry estimated scf accuracy < 0.00000873 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 8923.3 secs total energy = -1992.71079557 Ry Harris-Foulkes estimate = -1992.71079680 Ry estimated scf accuracy < 0.00001854 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 9079.7 secs total energy = -1992.71079607 Ry Harris-Foulkes estimate = -1992.71079627 Ry estimated scf accuracy < 0.00000218 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 4.4 total cpu time spent up to now is 9187.4 secs total energy = -1992.71079608 Ry Harris-Foulkes estimate = -1992.71079625 Ry estimated scf accuracy < 0.00000239 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 9308.8 secs total energy = -1992.71079585 Ry Harris-Foulkes estimate = -1992.71079643 Ry estimated scf accuracy < 0.00000786 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 9452.9 secs total energy = -1992.71079563 Ry Harris-Foulkes estimate = -1992.71079673 Ry estimated scf accuracy < 0.00001434 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 9622.8 secs total energy = -1992.71079595 Ry Harris-Foulkes estimate = -1992.71079627 Ry estimated scf accuracy < 0.00000186 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 9771.7 secs total energy = -1992.71079458 Ry Harris-Foulkes estimate = -1992.71079782 Ry estimated scf accuracy < 0.00005129 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 9928.0 secs total energy = -1992.71079563 Ry Harris-Foulkes estimate = -1992.71079670 Ry estimated scf accuracy < 0.00001449 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 10063.0 secs total energy = -1992.71079593 Ry Harris-Foulkes estimate = -1992.71079639 Ry estimated scf accuracy < 0.00000616 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 10191.4 secs total energy = -1992.71079584 Ry Harris-Foulkes estimate = -1992.71079650 Ry estimated scf accuracy < 0.00000938 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 10318.3 secs total energy = -1992.71079602 Ry Harris-Foulkes estimate = -1992.71079629 Ry estimated scf accuracy < 0.00000348 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 10453.2 secs total energy = -1992.71079563 Ry Harris-Foulkes estimate = -1992.71079654 Ry estimated scf accuracy < 0.00000815 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 10632.0 secs total energy = -1992.71079451 Ry Harris-Foulkes estimate = -1992.71079778 Ry estimated scf accuracy < 0.00004626 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 10787.3 secs total energy = -1992.71079532 Ry Harris-Foulkes estimate = -1992.71079702 Ry estimated scf accuracy < 0.00002559 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 10923.1 secs total energy = -1992.71079587 Ry Harris-Foulkes estimate = -1992.71079636 Ry estimated scf accuracy < 0.00000437 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 11074.5 secs total energy = -1992.71079523 Ry Harris-Foulkes estimate = -1992.71079715 Ry estimated scf accuracy < 0.00002029 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 11255.1 secs total energy = -1992.71079595 Ry Harris-Foulkes estimate = -1992.71079639 Ry estimated scf accuracy < 0.00000668 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 11394.1 secs total energy = -1992.71079570 Ry Harris-Foulkes estimate = -1992.71079654 Ry estimated scf accuracy < 0.00001092 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-11, avg # of iterations = 5.0 total cpu time spent up to now is 11543.9 secs total energy = -1992.71079489 Ry Harris-Foulkes estimate = -1992.71079741 Ry estimated scf accuracy < 0.00003721 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file TiMnGe.save init_run : 45.16s CPU 29.97s WALL ( 1 calls) electrons : 15431.89s CPU 11513.35s WALL ( 1 calls) Called by init_run: wfcinit : 43.79s CPU 29.17s WALL ( 1 calls) potinit : 0.36s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 12362.82s CPU 9938.74s WALL ( 100 calls) sum_band : 3009.95s CPU 1543.77s WALL ( 100 calls) v_of_rho : 3.62s CPU 1.89s WALL ( 101 calls) v_h : 0.30s CPU 0.13s WALL ( 101 calls) v_xc : 3.32s CPU 1.75s WALL ( 101 calls) newd : 51.16s CPU 26.32s WALL ( 101 calls) mix_rho : 2.84s CPU 1.47s WALL ( 100 calls) Called by c_bands: init_us_2 : 25.65s CPU 13.37s WALL ( 8442 calls) cegterg : 12006.42s CPU 9753.52s WALL ( 4200 calls) Called by sum_band: sum_band:bec : 17.33s CPU 8.80s WALL ( 4200 calls) addusdens : 4.82s CPU 2.90s WALL ( 100 calls) Called by *egterg: h_psi : 8385.25s CPU 6180.83s WALL ( 21673 calls) s_psi : 228.93s CPU 229.20s WALL ( 21673 calls) g_psi : 6.01s CPU 6.32s WALL ( 17431 calls) cdiaghg : 2352.20s CPU 2359.68s WALL ( 21631 calls) cegterg:over : 399.90s CPU 398.94s WALL ( 17431 calls) cegterg:upda : 288.27s CPU 287.34s WALL ( 17431 calls) cegterg:last : 111.87s CPU 111.60s WALL ( 4242 calls) cdiaghg:chol : 98.90s CPU 100.69s WALL ( 21631 calls) cdiaghg:inve : 86.46s CPU 86.30s WALL ( 21631 calls) cdiaghg:para : 174.52s CPU 177.33s WALL ( 43262 calls) Called by h_psi: h_psi:vloc : 7557.58s CPU 5357.55s WALL ( 21673 calls) h_psi:vnl : 807.01s CPU 807.04s WALL ( 21673 calls) add_vuspsi : 402.62s CPU 403.13s WALL ( 21673 calls) General routines calbec : 786.46s CPU 598.41s WALL ( 25873 calls) fft : 9.68s CPU 5.20s WALL ( 1919 calls) fftw : 9775.86s CPU 6427.25s WALL (12017648 calls) davcio : 0.12s CPU 2.40s WALL ( 60 calls) Parallel routines fft_scatter : 5365.42s CPU 4100.63s WALL (12019567 calls) PWSCF : 4h17m CPU 3h12m WALL This run was terminated on: 11:42:25 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=