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 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 2379 2379 344 Max 69 69 19 2383 2383 349 Sum 4937 4937 1365 171425 171425 25001 bravais-lattice index = 14 lattice parameter (alat) = 14.0051 a.u. unit-cell volume = 1773.9551 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 192.00 number of Kohn-Sham states= 230 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)= 14.005140 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.615509 celldm(5)= -0.524151 celldm(6)= 0.139660 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.139660 0.990200 0.000000 ) a(3) = ( -0.524151 -0.547674 0.652165 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.141042 0.685264 ) b(2) = ( 0.000000 1.009897 0.848090 ) b(3) = ( 0.000000 0.000000 1.533354 ) 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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) Ta 13.00 180.94790 Ta( 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 0.3066708), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6133416), wk = 0.0250000 k( 4) = ( 0.0000000 0.2524744 0.2120224), wk = 0.0250000 k( 5) = ( 0.0000000 0.2524744 0.5186932), wk = 0.0250000 k( 6) = ( 0.0000000 0.2524744 0.8253640), wk = 0.0250000 k( 7) = ( 0.0000000 0.2524744 -0.4013192), wk = 0.0250000 k( 8) = ( 0.0000000 0.2524744 -0.0946484), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5049487 -0.4240448), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5049487 -0.1173740), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5049487 0.1892968), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0352606 0.1713161), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0352606 0.4779869), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0352606 0.7846577), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0352606 -0.4420255), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0352606 -0.1353547), wk = 0.0250000 k( 17) = ( 0.2500000 0.2172138 0.3833385), wk = 0.0250000 k( 18) = ( 0.2500000 0.2172138 0.6900093), wk = 0.0250000 k( 19) = ( 0.2500000 0.2172138 0.9966801), wk = 0.0250000 k( 20) = ( 0.2500000 0.2172138 -0.2300031), wk = 0.0250000 k( 21) = ( 0.2500000 0.2172138 0.0766677), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5402093 -0.2527287), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5402093 0.0539421), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5402093 0.3606129), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5402093 -0.8660703), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5402093 -0.5593995), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2877350 -0.0407063), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2877350 0.2659645), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2877350 0.5726353), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2877350 -0.6540479), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2877350 -0.3473771), wk = 0.0250000 k( 32) = ( -0.5000000 0.0705212 -0.3426322), wk = 0.0125000 k( 33) = ( -0.5000000 0.0705212 -0.0359614), wk = 0.0250000 k( 34) = ( -0.5000000 0.0705212 0.2707094), wk = 0.0250000 k( 35) = ( -0.5000000 0.3229955 -0.1306098), wk = 0.0250000 k( 36) = ( -0.5000000 0.3229955 0.1760610), wk = 0.0250000 k( 37) = ( -0.5000000 0.3229955 0.4827318), wk = 0.0250000 k( 38) = ( -0.5000000 0.3229955 -0.7439514), wk = 0.0250000 k( 39) = ( -0.5000000 0.3229955 -0.4372806), wk = 0.0250000 k( 40) = ( -0.5000000 -0.4344276 -0.7666770), wk = 0.0125000 k( 41) = ( -0.5000000 -0.4344276 -0.4600062), wk = 0.0250000 k( 42) = ( -0.5000000 -0.4344276 -0.1533354), 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: 171425 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.11 Mb ( 602, 230) NL pseudopotentials 2.26 Mb ( 301, 492) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2383) G-vector shells 0.02 Mb ( 2267) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.45 Mb ( 602, 920) Each subspace H/S matrix 0.36 Mb ( 153, 153) Each matrix 3.45 Mb ( 492, 2, 230) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 191.98770, renormalised to 192.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 45.1 secs per-process dynamical memory: 9.2 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 165.1 secs total energy = -2135.14889602 Ry Harris-Foulkes estimate = -2143.84971768 Ry estimated scf accuracy < 10.26991168 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-03, avg # of iterations = 4.0 total cpu time spent up to now is 330.1 secs total energy = -2133.38289775 Ry Harris-Foulkes estimate = -2176.06979501 Ry estimated scf accuracy < 181.46743672 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-03, avg # of iterations = 3.4 total cpu time spent up to now is 475.8 secs total energy = -2142.87273195 Ry Harris-Foulkes estimate = -2145.28913944 Ry estimated scf accuracy < 50.46614629 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-03, avg # of iterations = 1.1 total cpu time spent up to now is 567.6 secs total energy = -2143.10084464 Ry Harris-Foulkes estimate = -2143.46103118 Ry estimated scf accuracy < 15.16206280 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-03, avg # of iterations = 1.0 total cpu time spent up to now is 657.4 secs total energy = -2142.63709684 Ry Harris-Foulkes estimate = -2143.34252103 Ry estimated scf accuracy < 13.91956552 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-03, avg # of iterations = 1.0 total cpu time spent up to now is 747.6 secs total energy = -2142.66413455 Ry Harris-Foulkes estimate = -2142.88405429 Ry estimated scf accuracy < 1.59589325 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-04, avg # of iterations = 3.7 total cpu time spent up to now is 858.2 secs total energy = -2142.67221735 Ry Harris-Foulkes estimate = -2143.26465341 Ry estimated scf accuracy < 12.83712690 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 952.0 secs total energy = -2142.72605056 Ry Harris-Foulkes estimate = -2142.96070550 Ry estimated scf accuracy < 4.06975144 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1041.9 secs total energy = -2142.83657505 Ry Harris-Foulkes estimate = -2142.86874679 Ry estimated scf accuracy < 0.46098991 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1140.0 secs total energy = -2142.81840031 Ry Harris-Foulkes estimate = -2142.90738690 Ry estimated scf accuracy < 2.03679479 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1229.2 secs total energy = -2142.85689761 Ry Harris-Foulkes estimate = -2142.86446375 Ry estimated scf accuracy < 0.05695478 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-05, avg # of iterations = 6.7 total cpu time spent up to now is 1366.7 secs total energy = -2142.85373512 Ry Harris-Foulkes estimate = -2142.87465677 Ry estimated scf accuracy < 0.52947827 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-05, avg # of iterations = 1.6 total cpu time spent up to now is 1458.5 secs total energy = -2142.86107443 Ry Harris-Foulkes estimate = -2142.86589061 Ry estimated scf accuracy < 0.06380313 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1551.8 secs total energy = -2142.86330253 Ry Harris-Foulkes estimate = -2142.86527287 Ry estimated scf accuracy < 0.02743786 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1642.0 secs total energy = -2142.86409416 Ry Harris-Foulkes estimate = -2142.86460952 Ry estimated scf accuracy < 0.00377577 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 3.5 total cpu time spent up to now is 1753.1 secs total energy = -2142.86388279 Ry Harris-Foulkes estimate = -2142.86485639 Ry estimated scf accuracy < 0.01584581 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 4.9 total cpu time spent up to now is 1874.3 secs total energy = -2142.86192635 Ry Harris-Foulkes estimate = -2142.86701726 Ry estimated scf accuracy < 0.14288174 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 4.3 total cpu time spent up to now is 1998.5 secs total energy = -2142.86371951 Ry Harris-Foulkes estimate = -2142.86522333 Ry estimated scf accuracy < 0.02551035 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 2.2 total cpu time spent up to now is 2104.5 secs total energy = -2142.86431322 Ry Harris-Foulkes estimate = -2142.86455568 Ry estimated scf accuracy < 0.00249148 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 2.0 total cpu time spent up to now is 2205.6 secs total energy = -2142.86382351 Ry Harris-Foulkes estimate = -2142.86508482 Ry estimated scf accuracy < 0.03055041 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 1.7 total cpu time spent up to now is 2304.5 secs total energy = -2142.86442748 Ry Harris-Foulkes estimate = -2142.86455095 Ry estimated scf accuracy < 0.00236619 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2401.1 secs total energy = -2142.86446362 Ry Harris-Foulkes estimate = -2142.86451095 Ry estimated scf accuracy < 0.00051152 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-07, avg # of iterations = 1.2 total cpu time spent up to now is 2495.7 secs total energy = -2142.86445985 Ry Harris-Foulkes estimate = -2142.86453006 Ry estimated scf accuracy < 0.00164082 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2590.2 secs total energy = -2142.86449468 Ry Harris-Foulkes estimate = -2142.86449995 Ry estimated scf accuracy < 0.00005118 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-08, avg # of iterations = 2.3 total cpu time spent up to now is 2693.8 secs total energy = -2142.86449509 Ry Harris-Foulkes estimate = -2142.86449946 Ry estimated scf accuracy < 0.00004330 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2795.3 secs total energy = -2142.86449100 Ry Harris-Foulkes estimate = -2142.86450439 Ry estimated scf accuracy < 0.00024268 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2912.7 secs total energy = -2142.86447159 Ry Harris-Foulkes estimate = -2142.86452295 Ry estimated scf accuracy < 0.00135374 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3012.6 secs total energy = -2142.86449186 Ry Harris-Foulkes estimate = -2142.86450469 Ry estimated scf accuracy < 0.00023106 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3100.0 secs total energy = -2142.86449463 Ry Harris-Foulkes estimate = -2142.86450032 Ry estimated scf accuracy < 0.00006610 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3197.7 secs total energy = -2142.86447387 Ry Harris-Foulkes estimate = -2142.86452265 Ry estimated scf accuracy < 0.00126952 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 2.5 total cpu time spent up to now is 3288.3 secs total energy = -2142.86449794 Ry Harris-Foulkes estimate = -2142.86449819 Ry estimated scf accuracy < 0.00000131 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-10, avg # of iterations = 4.0 total cpu time spent up to now is 3404.5 secs total energy = -2142.86449758 Ry Harris-Foulkes estimate = -2142.86449877 Ry estimated scf accuracy < 0.00001154 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-10, avg # of iterations = 3.8 total cpu time spent up to now is 3521.6 secs total energy = -2142.86449484 Ry Harris-Foulkes estimate = -2142.86450180 Ry estimated scf accuracy < 0.00018651 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-10, avg # of iterations = 4.0 total cpu time spent up to now is 3639.1 secs total energy = -2142.86449831 Ry Harris-Foulkes estimate = -2142.86449836 Ry estimated scf accuracy < 0.00000033 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3737.9 secs total energy = -2142.86449828 Ry Harris-Foulkes estimate = -2142.86449837 Ry estimated scf accuracy < 0.00000091 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 2.9 total cpu time spent up to now is 3831.1 secs total energy = -2142.86449821 Ry Harris-Foulkes estimate = -2142.86449843 Ry estimated scf accuracy < 0.00000442 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3941.3 secs total energy = -2142.86449799 Ry Harris-Foulkes estimate = -2142.86449866 Ry estimated scf accuracy < 0.00001530 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4048.3 secs total energy = -2142.86449824 Ry Harris-Foulkes estimate = -2142.86449842 Ry estimated scf accuracy < 0.00000417 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4147.7 secs total energy = -2142.86449828 Ry Harris-Foulkes estimate = -2142.86449839 Ry estimated scf accuracy < 0.00000181 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4250.0 secs total energy = -2142.86449809 Ry Harris-Foulkes estimate = -2142.86449857 Ry estimated scf accuracy < 0.00001224 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4355.4 secs total energy = -2142.86449822 Ry Harris-Foulkes estimate = -2142.86449845 Ry estimated scf accuracy < 0.00000334 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4463.8 secs total energy = -2142.86449830 Ry Harris-Foulkes estimate = -2142.86449836 Ry estimated scf accuracy < 0.00000055 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 1.0 total cpu time spent up to now is 4541.9 secs total energy = -2142.86449830 Ry Harris-Foulkes estimate = -2142.86449835 Ry estimated scf accuracy < 0.00000110 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 1.0 total cpu time spent up to now is 4621.9 secs total energy = -2142.86449832 Ry Harris-Foulkes estimate = -2142.86449834 Ry estimated scf accuracy < 0.00000021 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.0 total cpu time spent up to now is 4708.7 secs total energy = -2142.86449831 Ry Harris-Foulkes estimate = -2142.86449835 Ry estimated scf accuracy < 0.00000026 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.4 total cpu time spent up to now is 4794.4 secs total energy = -2142.86449828 Ry Harris-Foulkes estimate = -2142.86449839 Ry estimated scf accuracy < 0.00000282 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.0 total cpu time spent up to now is 4877.4 secs total energy = -2142.86449831 Ry Harris-Foulkes estimate = -2142.86449835 Ry estimated scf accuracy < 0.00000048 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.7 total cpu time spent up to now is 4970.2 secs total energy = -2142.86449823 Ry Harris-Foulkes estimate = -2142.86449844 Ry estimated scf accuracy < 0.00000613 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.0 total cpu time spent up to now is 5063.8 secs total energy = -2142.86449830 Ry Harris-Foulkes estimate = -2142.86449838 Ry estimated scf accuracy < 0.00000163 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.0 total cpu time spent up to now is 5152.6 secs total energy = -2142.86449831 Ry Harris-Foulkes estimate = -2142.86449836 Ry estimated scf accuracy < 0.00000112 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 1.1 total cpu time spent up to now is 5230.8 secs total energy = -2142.86449832 Ry Harris-Foulkes estimate = -2142.86449835 Ry estimated scf accuracy < 0.00000037 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 1.1 total cpu time spent up to now is 5310.3 secs total energy = -2142.86449831 Ry Harris-Foulkes estimate = -2142.86449834 Ry estimated scf accuracy < 0.00000022 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.0 total cpu time spent up to now is 5405.6 secs total energy = -2142.86449823 Ry Harris-Foulkes estimate = -2142.86449844 Ry estimated scf accuracy < 0.00000527 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.7 total cpu time spent up to now is 5495.0 secs total energy = -2142.86449833 Ry Harris-Foulkes estimate = -2142.86449834 Ry estimated scf accuracy < 0.00000009 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 2.2 total cpu time spent up to now is 5590.2 secs total energy = -2142.86449833 Ry Harris-Foulkes estimate = -2142.86449834 Ry estimated scf accuracy < 0.00000013 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 2.0 total cpu time spent up to now is 5675.8 secs total energy = -2142.86449832 Ry Harris-Foulkes estimate = -2142.86449835 Ry estimated scf accuracy < 0.00000067 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 2.9 total cpu time spent up to now is 5775.0 secs total energy = -2142.86449831 Ry Harris-Foulkes estimate = -2142.86449836 Ry estimated scf accuracy < 0.00000103 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 2.4 total cpu time spent up to now is 5867.0 secs total energy = -2142.86449832 Ry Harris-Foulkes estimate = -2142.86449835 Ry estimated scf accuracy < 0.00000101 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 2.1 total cpu time spent up to now is 5951.6 secs total energy = -2142.86449832 Ry Harris-Foulkes estimate = -2142.86449834 Ry estimated scf accuracy < 0.00000034 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.3 total cpu time spent up to now is 6059.1 secs total energy = -2142.86449818 Ry Harris-Foulkes estimate = -2142.86449849 Ry estimated scf accuracy < 0.00000848 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.5 total cpu time spent up to now is 6170.6 secs total energy = -2142.86449831 Ry Harris-Foulkes estimate = -2142.86449836 Ry estimated scf accuracy < 0.00000059 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 6269.0 secs total energy = -2142.86449833 Ry Harris-Foulkes estimate = -2142.86449834 Ry estimated scf accuracy < 0.00000015 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 1.5 total cpu time spent up to now is 6354.1 secs total energy = -2142.86449832 Ry Harris-Foulkes estimate = -2142.86449835 Ry estimated scf accuracy < 0.00000059 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 2.0 total cpu time spent up to now is 6440.6 secs total energy = -2142.86449832 Ry Harris-Foulkes estimate = -2142.86449835 Ry estimated scf accuracy < 0.00000029 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 2.8 total cpu time spent up to now is 6542.0 secs total energy = -2142.86449832 Ry Harris-Foulkes estimate = -2142.86449834 Ry estimated scf accuracy < 0.00000017 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 6644.8 secs total energy = -2142.86449826 Ry Harris-Foulkes estimate = -2142.86449841 Ry estimated scf accuracy < 0.00000369 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 6749.0 secs total energy = -2142.86449832 Ry Harris-Foulkes estimate = -2142.86449835 Ry estimated scf accuracy < 0.00000044 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 6849.1 secs total energy = -2142.86449825 Ry Harris-Foulkes estimate = -2142.86449841 Ry estimated scf accuracy < 0.00000455 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.2 total cpu time spent up to now is 6960.0 secs total energy = -2142.86449827 Ry Harris-Foulkes estimate = -2142.86449841 Ry estimated scf accuracy < 0.00000298 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 7066.9 secs total energy = -2142.86449830 Ry Harris-Foulkes estimate = -2142.86449836 Ry estimated scf accuracy < 0.00000154 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 2.8 total cpu time spent up to now is 7160.5 secs total energy = -2142.86449832 Ry Harris-Foulkes estimate = -2142.86449835 Ry estimated scf accuracy < 0.00000044 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 7267.3 secs total energy = -2142.86449830 Ry Harris-Foulkes estimate = -2142.86449835 Ry estimated scf accuracy < 0.00000042 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.3 total cpu time spent up to now is 7378.6 secs total energy = -2142.86449818 Ry Harris-Foulkes estimate = -2142.86449849 Ry estimated scf accuracy < 0.00000787 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.6 total cpu time spent up to now is 7491.7 secs total energy = -2142.86449832 Ry Harris-Foulkes estimate = -2142.86449835 Ry estimated scf accuracy < 0.00000033 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 7595.5 secs total energy = -2142.86449832 Ry Harris-Foulkes estimate = -2142.86449835 Ry estimated scf accuracy < 0.00000028 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 7693.6 secs total energy = -2142.86449830 Ry Harris-Foulkes estimate = -2142.86449836 Ry estimated scf accuracy < 0.00000137 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 7799.6 secs total energy = -2142.86449825 Ry Harris-Foulkes estimate = -2142.86449841 Ry estimated scf accuracy < 0.00000288 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.1 total cpu time spent up to now is 7904.9 secs total energy = -2142.86449827 Ry Harris-Foulkes estimate = -2142.86449840 Ry estimated scf accuracy < 0.00000353 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 8007.9 secs total energy = -2142.86449830 Ry Harris-Foulkes estimate = -2142.86449836 Ry estimated scf accuracy < 0.00000090 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 4.0 total cpu time spent up to now is 8158.5 secs total energy = -2142.86449799 Ry Harris-Foulkes estimate = -2142.86449867 Ry estimated scf accuracy < 0.00001828 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 4.0 total cpu time spent up to now is 8275.5 secs total energy = -2142.86449828 Ry Harris-Foulkes estimate = -2142.86449839 Ry estimated scf accuracy < 0.00000152 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 8388.3 secs total energy = -2142.86449830 Ry Harris-Foulkes estimate = -2142.86449836 Ry estimated scf accuracy < 0.00000060 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 8518.9 secs total energy = -2142.86449829 Ry Harris-Foulkes estimate = -2142.86449837 Ry estimated scf accuracy < 0.00000183 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 8625.1 secs total energy = -2142.86449830 Ry Harris-Foulkes estimate = -2142.86449837 Ry estimated scf accuracy < 0.00000094 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 8738.0 secs total energy = -2142.86449828 Ry Harris-Foulkes estimate = -2142.86449837 Ry estimated scf accuracy < 0.00000062 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 4.0 total cpu time spent up to now is 8860.6 secs total energy = -2142.86449806 Ry Harris-Foulkes estimate = -2142.86449862 Ry estimated scf accuracy < 0.00001461 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 4.0 total cpu time spent up to now is 8981.7 secs total energy = -2142.86449828 Ry Harris-Foulkes estimate = -2142.86449837 Ry estimated scf accuracy < 0.00000147 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.5 total cpu time spent up to now is 9097.3 secs total energy = -2142.86449811 Ry Harris-Foulkes estimate = -2142.86449854 Ry estimated scf accuracy < 0.00001196 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 4.0 total cpu time spent up to now is 9222.3 secs total energy = -2142.86449810 Ry Harris-Foulkes estimate = -2142.86449857 Ry estimated scf accuracy < 0.00000973 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 4.0 total cpu time spent up to now is 9373.5 secs total energy = -2142.86449820 Ry Harris-Foulkes estimate = -2142.86449847 Ry estimated scf accuracy < 0.00000714 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.4 total cpu time spent up to now is 9483.6 secs total energy = -2142.86449829 Ry Harris-Foulkes estimate = -2142.86449838 Ry estimated scf accuracy < 0.00000134 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.2 total cpu time spent up to now is 9597.4 secs total energy = -2142.86449823 Ry Harris-Foulkes estimate = -2142.86449839 Ry estimated scf accuracy < 0.00000151 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 4.0 total cpu time spent up to now is 9735.1 secs total energy = -2142.86449778 Ry Harris-Foulkes estimate = -2142.86449887 Ry estimated scf accuracy < 0.00002746 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 4.0 total cpu time spent up to now is 9905.3 secs total energy = -2142.86449827 Ry Harris-Foulkes estimate = -2142.86449839 Ry estimated scf accuracy < 0.00000109 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.3 total cpu time spent up to now is 10033.5 secs total energy = -2142.86449827 Ry Harris-Foulkes estimate = -2142.86449840 Ry estimated scf accuracy < 0.00000103 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.8 total cpu time spent up to now is 10162.8 secs total energy = -2142.86449821 Ry Harris-Foulkes estimate = -2142.86449842 Ry estimated scf accuracy < 0.00000445 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 4.0 total cpu time spent up to now is 10296.7 secs total energy = -2142.86449800 Ry Harris-Foulkes estimate = -2142.86449864 Ry estimated scf accuracy < 0.00001192 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 4.0 total cpu time spent up to now is 10426.1 secs total energy = -2142.86449803 Ry Harris-Foulkes estimate = -2142.86449864 Ry estimated scf accuracy < 0.00001776 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 4.0 total cpu time spent up to now is 10551.1 secs total energy = -2142.86449823 Ry Harris-Foulkes estimate = -2142.86449841 Ry estimated scf accuracy < 0.00000294 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 4.0 total cpu time spent up to now is 10700.0 secs total energy = -2142.86449745 Ry Harris-Foulkes estimate = -2142.86449920 Ry estimated scf accuracy < 0.00004659 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file TaMnGe.save init_run : 60.83s CPU 43.27s WALL ( 1 calls) electrons : 14645.62s CPU 10655.04s WALL ( 1 calls) Called by init_run: wfcinit : 59.00s CPU 42.16s WALL ( 1 calls) potinit : 0.33s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 11152.06s CPU 8860.74s WALL ( 100 calls) sum_band : 3428.80s CPU 1758.82s WALL ( 100 calls) v_of_rho : 3.28s CPU 1.71s WALL ( 101 calls) v_h : 0.28s CPU 0.15s WALL ( 101 calls) v_xc : 3.01s CPU 1.56s WALL ( 101 calls) newd : 57.53s CPU 31.12s WALL ( 101 calls) mix_rho : 2.44s CPU 1.23s WALL ( 100 calls) Called by c_bands: init_us_2 : 23.84s CPU 12.63s WALL ( 8442 calls) cegterg : 10795.18s CPU 8674.95s WALL ( 4200 calls) Called by sum_band: sum_band:bec : 128.37s CPU 65.09s WALL ( 4200 calls) addusdens : 10.35s CPU 7.31s WALL ( 100 calls) Called by *egterg: h_psi : 8012.18s CPU 5943.39s WALL ( 15972 calls) s_psi : 316.00s CPU 315.36s WALL ( 15972 calls) g_psi : 5.15s CPU 5.33s WALL ( 11730 calls) cdiaghg : 1571.08s CPU 1575.72s WALL ( 15930 calls) cegterg:over : 312.44s CPU 311.95s WALL ( 11730 calls) cegterg:upda : 216.64s CPU 215.65s WALL ( 11730 calls) cegterg:last : 102.73s CPU 102.40s WALL ( 4200 calls) cdiaghg:chol : 58.54s CPU 60.51s WALL ( 15930 calls) cdiaghg:inve : 51.20s CPU 50.48s WALL ( 15930 calls) cdiaghg:para : 105.99s CPU 108.08s WALL ( 31860 calls) Called by h_psi: h_psi:vloc : 7259.85s CPU 5196.30s WALL ( 15972 calls) h_psi:vnl : 730.03s CPU 730.34s WALL ( 15972 calls) add_vuspsi : 366.72s CPU 366.89s WALL ( 15972 calls) General routines calbec : 766.48s CPU 568.58s WALL ( 20172 calls) fft : 6.94s CPU 3.63s WALL ( 1919 calls) fftw : 9774.19s CPU 6423.74s WALL (11103708 calls) davcio : 0.11s CPU 2.32s WALL ( 60 calls) Parallel routines fft_scatter : 5668.19s CPU 4257.09s WALL (11105627 calls) PWSCF : 4h 5m CPU 2h58m WALL This run was terminated on: 11:22:33 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=