Program PWSCF v.5.4.0 starts on 22Mar2017 at 8: 6:22 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 52 52 14 2136 2136 306 Max 53 53 15 2140 2140 309 Sum 3749 3749 1029 153941 153941 22135 bravais-lattice index = 14 lattice parameter (alat) = 12.8378 a.u. unit-cell volume = 1593.1190 (a.u.)^3 number of atoms/cell = 17 number of atomic types = 2 number of electrons = 200.00 number of Kohn-Sham states= 240 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)= 12.837850 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.455249 celldm(5)= 0.455249 celldm(6)= 0.455249 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.455249 0.890364 0.000000 ) a(3) = ( 0.455249 0.278535 0.845675 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.511306 -0.369920 ) b(2) = ( 0.000000 1.123136 -0.369920 ) b(3) = ( 0.000000 0.000000 1.182487 ) 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mn 15.00 54.93800 Mn( 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2956217), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5912434), wk = 0.0156250 k( 4) = ( 0.0000000 0.2807840 -0.0924800), wk = 0.0312500 k( 5) = ( 0.0000000 0.2807840 0.2031417), wk = 0.0312500 k( 6) = ( 0.0000000 0.2807840 -0.6837235), wk = 0.0312500 k( 7) = ( 0.0000000 0.2807840 -0.3881018), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5615680 0.1849601), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5615680 0.4805818), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5615680 -0.4062834), wk = 0.0156250 k( 11) = ( 0.2500000 -0.1278266 -0.0924800), wk = 0.0312500 k( 12) = ( 0.2500000 -0.1278266 0.2031417), wk = 0.0312500 k( 13) = ( 0.2500000 -0.1278266 -0.6837235), wk = 0.0312500 k( 14) = ( 0.2500000 -0.1278266 -0.3881018), wk = 0.0312500 k( 15) = ( 0.2500000 0.1529574 -0.1849601), wk = 0.0312500 k( 16) = ( 0.2500000 0.1529574 0.1106616), wk = 0.0312500 k( 17) = ( 0.2500000 0.1529574 -0.7762035), wk = 0.0312500 k( 18) = ( 0.2500000 0.1529574 -0.4805818), wk = 0.0312500 k( 19) = ( 0.2500000 -0.6893946 0.0924800), wk = 0.0312500 k( 20) = ( 0.2500000 -0.6893946 0.3881018), wk = 0.0312500 k( 21) = ( 0.2500000 -0.6893946 -0.4987634), wk = 0.0312500 k( 22) = ( 0.2500000 -0.6893946 -0.2031417), wk = 0.0312500 k( 23) = ( 0.2500000 -0.4086106 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.4086106 0.2956217), wk = 0.0312500 k( 25) = ( 0.2500000 -0.4086106 -0.5912434), wk = 0.0312500 k( 26) = ( 0.2500000 -0.4086106 -0.2956217), wk = 0.0312500 k( 27) = ( -0.5000000 0.2556532 0.1849601), wk = 0.0156250 k( 28) = ( -0.5000000 0.2556532 0.4805818), wk = 0.0312500 k( 29) = ( -0.5000000 0.2556532 -0.4062834), wk = 0.0156250 k( 30) = ( -0.5000000 0.5364372 0.0924800), wk = 0.0312500 k( 31) = ( -0.5000000 0.5364372 0.3881018), wk = 0.0312500 k( 32) = ( -0.5000000 0.5364372 -0.4987634), wk = 0.0312500 k( 33) = ( -0.5000000 0.5364372 -0.2031417), wk = 0.0312500 k( 34) = ( -0.5000000 -0.3059147 0.3699202), wk = 0.0156250 k( 35) = ( -0.5000000 -0.3059147 0.6655419), wk = 0.0312500 k( 36) = ( -0.5000000 -0.3059147 -0.2213233), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 153941 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.99 Mb ( 544, 240) NL pseudopotentials 1.98 Mb ( 272, 478) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2139) G-vector shells 0.01 Mb ( 1887) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.97 Mb ( 544, 960) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 3.50 Mb ( 478, 2, 240) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 199.99024, renormalised to 200.00000 Starting wfc are 280 randomized atomic wfcs total cpu time spent up to now is 31.7 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 = 2.7 total cpu time spent up to now is 136.2 secs total energy = -2513.27433929 Ry Harris-Foulkes estimate = -2518.29085946 Ry estimated scf accuracy < 6.23001970 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 4.0 total cpu time spent up to now is 274.8 secs total energy = -2503.79795992 Ry Harris-Foulkes estimate = -2531.87540502 Ry estimated scf accuracy < 162.53981323 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 5.0 total cpu time spent up to now is 427.2 secs total energy = -2513.27899224 Ry Harris-Foulkes estimate = -2521.70229893 Ry estimated scf accuracy < 58.64640336 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 4.6 total cpu time spent up to now is 540.9 secs total energy = -2514.15385454 Ry Harris-Foulkes estimate = -2520.21887718 Ry estimated scf accuracy < 68.17905116 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 4.9 total cpu time spent up to now is 644.7 secs total energy = -2516.27932652 Ry Harris-Foulkes estimate = -2517.20855091 Ry estimated scf accuracy < 8.44925560 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 2.9 total cpu time spent up to now is 724.3 secs total energy = -2516.44027560 Ry Harris-Foulkes estimate = -2517.37145201 Ry estimated scf accuracy < 12.97740559 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 1.0 total cpu time spent up to now is 792.0 secs total energy = -2516.77355682 Ry Harris-Foulkes estimate = -2516.84086112 Ry estimated scf accuracy < 0.68725476 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 4.1 total cpu time spent up to now is 882.2 secs total energy = -2516.78704339 Ry Harris-Foulkes estimate = -2516.88984362 Ry estimated scf accuracy < 2.73963222 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 950.2 secs total energy = -2516.83578747 Ry Harris-Foulkes estimate = -2516.84231485 Ry estimated scf accuracy < 0.07906993 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-05, avg # of iterations = 5.1 total cpu time spent up to now is 1041.6 secs total energy = -2516.82423124 Ry Harris-Foulkes estimate = -2516.86171339 Ry estimated scf accuracy < 1.02750863 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-05, avg # of iterations = 1.1 total cpu time spent up to now is 1111.6 secs total energy = -2516.83997405 Ry Harris-Foulkes estimate = -2516.84310186 Ry estimated scf accuracy < 0.02369519 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 4.4 total cpu time spent up to now is 1209.0 secs total energy = -2516.83019881 Ry Harris-Foulkes estimate = -2516.85544234 Ry estimated scf accuracy < 0.64786324 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 3.0 total cpu time spent up to now is 1288.6 secs total energy = -2516.84072291 Ry Harris-Foulkes estimate = -2516.84351451 Ry estimated scf accuracy < 0.03377423 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 1.2 total cpu time spent up to now is 1359.5 secs total energy = -2516.83892045 Ry Harris-Foulkes estimate = -2516.84608725 Ry estimated scf accuracy < 0.17747222 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 1.1 total cpu time spent up to now is 1427.3 secs total energy = -2516.84171628 Ry Harris-Foulkes estimate = -2516.84403318 Ry estimated scf accuracy < 0.03931569 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1495.6 secs total energy = -2516.84013348 Ry Harris-Foulkes estimate = -2516.84494633 Ry estimated scf accuracy < 0.09725154 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 2.1 total cpu time spent up to now is 1571.0 secs total energy = -2516.83768592 Ry Harris-Foulkes estimate = -2516.84742080 Ry estimated scf accuracy < 0.19484799 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 2.1 total cpu time spent up to now is 1643.4 secs total energy = -2516.83981169 Ry Harris-Foulkes estimate = -2516.84530052 Ry estimated scf accuracy < 0.13367732 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1710.8 secs total energy = -2516.84219459 Ry Harris-Foulkes estimate = -2516.84323180 Ry estimated scf accuracy < 0.01161536 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 4.1 total cpu time spent up to now is 1805.3 secs total energy = -2516.83318626 Ry Harris-Foulkes estimate = -2516.85269007 Ry estimated scf accuracy < 0.55805440 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 3.4 total cpu time spent up to now is 1890.4 secs total energy = -2516.84174019 Ry Harris-Foulkes estimate = -2516.84363928 Ry estimated scf accuracy < 0.03712505 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 3.1 total cpu time spent up to now is 1972.9 secs total energy = -2516.83648262 Ry Harris-Foulkes estimate = -2516.84785948 Ry estimated scf accuracy < 0.26999431 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 4.3 total cpu time spent up to now is 2090.1 secs total energy = -2516.81844071 Ry Harris-Foulkes estimate = -2516.86658856 Ry estimated scf accuracy < 1.23870476 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 4.4 total cpu time spent up to now is 2212.9 secs total energy = -2516.83441609 Ry Harris-Foulkes estimate = -2516.85088540 Ry estimated scf accuracy < 0.43145693 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 3.4 total cpu time spent up to now is 2300.8 secs total energy = -2516.84128803 Ry Harris-Foulkes estimate = -2516.84357626 Ry estimated scf accuracy < 0.02587023 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 4.1 total cpu time spent up to now is 2414.5 secs total energy = -2516.82230102 Ry Harris-Foulkes estimate = -2516.86369262 Ry estimated scf accuracy < 0.97283935 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 4.2 total cpu time spent up to now is 2534.9 secs total energy = -2516.83515474 Ry Harris-Foulkes estimate = -2516.85004511 Ry estimated scf accuracy < 0.32363829 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 4.1 total cpu time spent up to now is 2643.4 secs total energy = -2516.83370525 Ry Harris-Foulkes estimate = -2516.85112559 Ry estimated scf accuracy < 0.45566176 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 3.8 total cpu time spent up to now is 2738.1 secs total energy = -2516.83994281 Ry Harris-Foulkes estimate = -2516.84479575 Ry estimated scf accuracy < 0.07505461 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 4.1 total cpu time spent up to now is 2833.8 secs total energy = -2516.82765259 Ry Harris-Foulkes estimate = -2516.85278509 Ry estimated scf accuracy < 0.54927111 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 4.6 total cpu time spent up to now is 2981.5 secs total energy = -2516.74101777 Ry Harris-Foulkes estimate = -2516.95777576 Ry estimated scf accuracy < 4.50683784 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 4.7 total cpu time spent up to now is 3142.2 secs total energy = -2516.79941326 Ry Harris-Foulkes estimate = -2516.88961884 Ry estimated scf accuracy < 2.33999758 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 4.4 total cpu time spent up to now is 3275.7 secs total energy = -2516.83226533 Ry Harris-Foulkes estimate = -2516.85234702 Ry estimated scf accuracy < 0.49931927 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 4.4 total cpu time spent up to now is 3406.1 secs total energy = -2516.80946859 Ry Harris-Foulkes estimate = -2516.86841288 Ry estimated scf accuracy < 1.38422174 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 4.8 total cpu time spent up to now is 3568.6 secs total energy = -2516.70792803 Ry Harris-Foulkes estimate = -2516.99380294 Ry estimated scf accuracy < 6.63716061 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 4.9 total cpu time spent up to now is 3733.9 secs total energy = -2516.79943590 Ry Harris-Foulkes estimate = -2516.88083934 Ry estimated scf accuracy < 1.70912807 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 5.1 total cpu time spent up to now is 3897.7 secs total energy = -2516.73353885 Ry Harris-Foulkes estimate = -2516.95856672 Ry estimated scf accuracy < 4.35313162 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 5.0 total cpu time spent up to now is 4059.0 secs total energy = -2516.58895101 Ry Harris-Foulkes estimate = -2517.07615927 Ry estimated scf accuracy < 10.48856608 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 5.7 total cpu time spent up to now is 4201.2 secs total energy = -2516.03225325 Ry Harris-Foulkes estimate = -2517.94333027 Ry estimated scf accuracy < 32.06631247 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 6.0 total cpu time spent up to now is 4352.3 secs total energy = -2516.27377393 Ry Harris-Foulkes estimate = -2517.73944284 Ry estimated scf accuracy < 27.31644998 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 5.5 total cpu time spent up to now is 4491.1 secs total energy = -2516.76502123 Ry Harris-Foulkes estimate = -2516.91149951 Ry estimated scf accuracy < 2.99633629 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 4.9 total cpu time spent up to now is 4639.4 secs total energy = -2516.39750050 Ry Harris-Foulkes estimate = -2517.17939447 Ry estimated scf accuracy < 13.59222952 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 5.9 total cpu time spent up to now is 4795.6 secs total energy = -2515.18251810 Ry Harris-Foulkes estimate = -2519.89719551 Ry estimated scf accuracy < 66.99432022 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 6.8 total cpu time spent up to now is 4971.9 secs total energy = -2515.34841659 Ry Harris-Foulkes estimate = -2519.39778159 Ry estimated scf accuracy < 61.75827930 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 6.4 total cpu time spent up to now is 5136.1 secs total energy = -2515.87272105 Ry Harris-Foulkes estimate = -2517.81067419 Ry estimated scf accuracy < 30.91814357 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 6.0 total cpu time spent up to now is 5294.1 secs total energy = -2514.31880815 Ry Harris-Foulkes estimate = -2521.06199007 Ry estimated scf accuracy < 80.35666488 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 11.9 total cpu time spent up to now is 5512.7 secs total energy = -2514.84624097 Ry Harris-Foulkes estimate = -2521.43438773 Ry estimated scf accuracy < 75.20355166 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 13.0 total cpu time spent up to now is 5766.9 secs total energy = -2514.91370251 Ry Harris-Foulkes estimate = -2520.57471409 Ry estimated scf accuracy < 77.41189615 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 7.2 total cpu time spent up to now is 5934.8 secs total energy = -2516.41735509 Ry Harris-Foulkes estimate = -2517.42594107 Ry estimated scf accuracy < 17.61476993 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 5.9 total cpu time spent up to now is 6076.7 secs total energy = -2514.72522329 Ry Harris-Foulkes estimate = -2517.50946281 Ry estimated scf accuracy < 21.63350602 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 6.0 total cpu time spent up to now is 6246.7 secs total energy = -2510.09255140 Ry Harris-Foulkes estimate = -2530.68201623 Ry estimated scf accuracy < 137.50476958 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.81E-06, avg # of iterations = 16.6 total cpu time spent up to now is 6521.5 secs total energy = -2511.18659329 Ry Harris-Foulkes estimate = -2538.44836851 Ry estimated scf accuracy < 195.45483598 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 10.7 total cpu time spent up to now is 6770.5 secs total energy = -2514.83495490 Ry Harris-Foulkes estimate = -2520.87644952 Ry estimated scf accuracy < 79.55360536 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 9.7 total cpu time spent up to now is 6979.6 secs total energy = -2513.73374422 Ry Harris-Foulkes estimate = -2520.59126693 Ry estimated scf accuracy < 73.82205899 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 8.6 total cpu time spent up to now is 7184.8 secs total energy = -2513.49137165 Ry Harris-Foulkes estimate = -2528.82318901 Ry estimated scf accuracy < 121.84953723 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 11.7 total cpu time spent up to now is 7459.8 secs total energy = -2514.83860812 Ry Harris-Foulkes estimate = -2521.54988737 Ry estimated scf accuracy < 81.94353913 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 6.7 total cpu time spent up to now is 7636.0 secs total energy = -2516.86700821 Ry Harris-Foulkes estimate = -2517.43606358 Ry estimated scf accuracy < 17.90815802 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 5.9 total cpu time spent up to now is 7784.8 secs total energy = -2513.79895176 Ry Harris-Foulkes estimate = -2518.73457665 Ry estimated scf accuracy < 48.17972812 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 7.0 total cpu time spent up to now is 7970.7 secs total energy = -2507.40137969 Ry Harris-Foulkes estimate = -2533.60130643 Ry estimated scf accuracy < 161.12460346 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.81E-06, avg # of iterations = 13.0 total cpu time spent up to now is 8252.4 secs total energy = -2508.98159327 Ry Harris-Foulkes estimate = -2552.62296181 Ry estimated scf accuracy < 257.76540079 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 16.0 total cpu time spent up to now is 8566.3 secs total energy = -2516.06423239 Ry Harris-Foulkes estimate = -2519.42357768 Ry estimated scf accuracy < 55.03716916 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.81E-06, avg # of iterations = 13.3 total cpu time spent up to now is 8788.5 secs total energy = -2513.48281582 Ry Harris-Foulkes estimate = -2522.74977586 Ry estimated scf accuracy < 101.52969401 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 7.3 total cpu time spent up to now is 8981.0 secs total energy = -2512.96959637 Ry Harris-Foulkes estimate = -2527.89834437 Ry estimated scf accuracy < 123.33933725 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 11.0 total cpu time spent up to now is 9284.4 secs total energy = -2514.39804500 Ry Harris-Foulkes estimate = -2523.04726844 Ry estimated scf accuracy < 99.06096517 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 11.2 total cpu time spent up to now is 9533.3 secs total energy = -2516.52833608 Ry Harris-Foulkes estimate = -2517.91029442 Ry estimated scf accuracy < 29.33682036 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 6.0 total cpu time spent up to now is 9686.9 secs total energy = -2512.01527178 Ry Harris-Foulkes estimate = -2518.39654045 Ry estimated scf accuracy < 39.96419921 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 7.0 total cpu time spent up to now is 9875.9 secs total energy = -2502.89105881 Ry Harris-Foulkes estimate = -2543.89294297 Ry estimated scf accuracy < 209.78215983 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 16.7 total cpu time spent up to now is 10189.1 secs total energy = -2511.41278509 Ry Harris-Foulkes estimate = -2561.56335895 Ry estimated scf accuracy < 273.74036911 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 17.4 total cpu time spent up to now is 10526.6 secs total energy = -2516.52305215 Ry Harris-Foulkes estimate = -2522.46746943 Ry estimated scf accuracy < 84.93639028 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 8.7 total cpu time spent up to now is 10740.5 secs total energy = -2515.76282765 Ry Harris-Foulkes estimate = -2521.21318804 Ry estimated scf accuracy < 78.18677928 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 8.4 total cpu time spent up to now is 10988.1 secs total energy = -2515.89964958 Ry Harris-Foulkes estimate = -2519.75952428 Ry estimated scf accuracy < 53.79705077 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 15.2 total cpu time spent up to now is 11252.8 secs total energy = -2515.88280894 Ry Harris-Foulkes estimate = -2519.65957026 Ry estimated scf accuracy < 54.40639632 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 6.1 total cpu time spent up to now is 11428.2 secs total energy = -2516.76738757 Ry Harris-Foulkes estimate = -2518.56576423 Ry estimated scf accuracy < 43.72444947 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 5.9 total cpu time spent up to now is 11594.1 secs total energy = -2511.68523950 Ry Harris-Foulkes estimate = -2519.15644464 Ry estimated scf accuracy < 53.46022580 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 7.1 total cpu time spent up to now is 11810.4 secs total energy = -2510.83672475 Ry Harris-Foulkes estimate = -2543.67101822 Ry estimated scf accuracy < 196.22444755 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.81E-06, avg # of iterations = 12.1 total cpu time spent up to now is 12145.3 secs total energy = -2510.32758882 Ry Harris-Foulkes estimate = -2537.73805821 Ry estimated scf accuracy < 175.69872377 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.81E-06, avg # of iterations = 13.8 total cpu time spent up to now is 12444.9 secs total energy = -2515.80674467 Ry Harris-Foulkes estimate = -2519.89724207 Ry estimated scf accuracy < 62.65112237 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 7.1 total cpu time spent up to now is 12673.5 secs total energy = -2513.52691206 Ry Harris-Foulkes estimate = -2523.04506637 Ry estimated scf accuracy < 98.04917238 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 7.1 total cpu time spent up to now is 12894.6 secs total energy = -2515.77493381 Ry Harris-Foulkes estimate = -2519.74804449 Ry estimated scf accuracy < 55.79399597 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 6.7 total cpu time spent up to now is 13118.3 secs total energy = -2514.88792008 Ry Harris-Foulkes estimate = -2519.74721736 Ry estimated scf accuracy < 57.45640092 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 8.1 total cpu time spent up to now is 13339.2 secs total energy = -2512.70878911 Ry Harris-Foulkes estimate = -2525.36245191 Ry estimated scf accuracy < 91.47237962 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 8.2 total cpu time spent up to now is 13586.2 secs total energy = -2509.70270874 Ry Harris-Foulkes estimate = -2531.75278809 Ry estimated scf accuracy < 160.76027182 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 10.6 total cpu time spent up to now is 13959.5 secs total energy = -2511.14566892 Ry Harris-Foulkes estimate = -2533.70934572 Ry estimated scf accuracy < 153.05005125 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.81E-06, avg # of iterations = 10.6 total cpu time spent up to now is 14316.6 secs total energy = -2511.08352961 Ry Harris-Foulkes estimate = -2533.14393943 Ry estimated scf accuracy < 147.04453243 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.81E-06, avg # of iterations = 13.5 total cpu time spent up to now is 14620.9 secs total energy = -2516.18155684 Ry Harris-Foulkes estimate = -2517.97762164 Ry estimated scf accuracy < 23.54410845 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 6.0 total cpu time spent up to now is 14799.6 secs total energy = -2515.96393746 Ry Harris-Foulkes estimate = -2518.11588323 Ry estimated scf accuracy < 30.03832622 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 6.0 total cpu time spent up to now is 14991.1 secs total energy = -2513.00528339 Ry Harris-Foulkes estimate = -2524.26808361 Ry estimated scf accuracy < 105.89116974 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 15.5 total cpu time spent up to now is 15295.8 secs total energy = -2511.16002340 Ry Harris-Foulkes estimate = -2527.08697086 Ry estimated scf accuracy < 142.42984407 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 7.2 total cpu time spent up to now is 15524.1 secs total energy = -2510.05199501 Ry Harris-Foulkes estimate = -2529.20495119 Ry estimated scf accuracy < 167.21820366 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 10.8 total cpu time spent up to now is 15800.6 secs total energy = -2510.64430304 Ry Harris-Foulkes estimate = -2533.11802078 Ry estimated scf accuracy < 169.11083597 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 5.81E-06, avg # of iterations = 13.1 total cpu time spent up to now is 16097.9 secs total energy = -2512.96260106 Ry Harris-Foulkes estimate = -2525.34910493 Ry estimated scf accuracy < 128.71983258 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 11.9 total cpu time spent up to now is 16379.3 secs total energy = -2514.37307000 Ry Harris-Foulkes estimate = -2520.73200132 Ry estimated scf accuracy < 90.19445885 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 8.1 total cpu time spent up to now is 16575.6 secs total energy = -2516.61461502 Ry Harris-Foulkes estimate = -2517.13369008 Ry estimated scf accuracy < 10.01393968 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 5.8 total cpu time spent up to now is 16735.6 secs total energy = -2513.35682309 Ry Harris-Foulkes estimate = -2519.12290056 Ry estimated scf accuracy < 56.21367254 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 6.1 total cpu time spent up to now is 16922.7 secs total energy = -2510.62514253 Ry Harris-Foulkes estimate = -2532.28471252 Ry estimated scf accuracy < 145.40296232 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.81E-06, avg # of iterations = 11.5 total cpu time spent up to now is 17193.0 secs total energy = -2512.06669933 Ry Harris-Foulkes estimate = -2534.33990705 Ry estimated scf accuracy < 157.33143717 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.81E-06, avg # of iterations = 12.4 total cpu time spent up to now is 17475.8 secs total energy = -2514.46779759 Ry Harris-Foulkes estimate = -2521.62373072 Ry estimated scf accuracy < 81.19876001 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 9.1 total cpu time spent up to now is 17683.9 secs total energy = -2513.78877125 Ry Harris-Foulkes estimate = -2523.72533509 Ry estimated scf accuracy < 106.28051889 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 10.0 total cpu time spent up to now is 17915.7 secs total energy = -2514.72871934 Ry Harris-Foulkes estimate = -2521.26917970 Ry estimated scf accuracy < 95.24487977 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 9.7 total cpu time spent up to now is 18129.3 secs total energy = -2516.42686384 Ry Harris-Foulkes estimate = -2518.26156370 Ry estimated scf accuracy < 39.02201235 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Mn12Ge5.save init_run : 44.87s CPU 31.10s WALL ( 1 calls) electrons : 22146.36s CPU 18097.77s WALL ( 1 calls) Called by init_run: wfcinit : 43.56s CPU 30.33s WALL ( 1 calls) potinit : 0.24s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 19681.21s CPU 16830.46s WALL ( 100 calls) sum_band : 2404.23s CPU 1235.53s WALL ( 100 calls) v_of_rho : 4.51s CPU 2.40s WALL ( 101 calls) v_h : 0.94s CPU 0.48s WALL ( 101 calls) v_xc : 3.57s CPU 1.92s WALL ( 101 calls) newd : 52.20s CPU 26.81s WALL ( 101 calls) mix_rho : 2.97s CPU 1.52s WALL ( 100 calls) Called by c_bands: init_us_2 : 17.85s CPU 9.47s WALL ( 7236 calls) cegterg : 19411.62s CPU 16689.87s WALL ( 3600 calls) Called by sum_band: sum_band:bec : 13.03s CPU 6.64s WALL ( 3600 calls) addusdens : 4.09s CPU 2.43s WALL ( 100 calls) Called by *egterg: h_psi : 12062.98s CPU 9363.63s WALL ( 29301 calls) s_psi : 320.78s CPU 319.95s WALL ( 29301 calls) g_psi : 11.24s CPU 11.27s WALL ( 25665 calls) cdiaghg : 4878.07s CPU 4894.46s WALL ( 29265 calls) cegterg:over : 886.08s CPU 885.47s WALL ( 25665 calls) cegterg:upda : 608.81s CPU 609.83s WALL ( 25665 calls) cegterg:last : 402.74s CPU 403.31s WALL ( 6258 calls) cdiaghg:chol : 204.35s CPU 206.18s WALL ( 29265 calls) cdiaghg:inve : 174.44s CPU 175.25s WALL ( 29265 calls) cdiaghg:para : 359.85s CPU 363.15s WALL ( 58530 calls) Called by h_psi: h_psi:vloc : 10849.97s CPU 8153.66s WALL ( 29301 calls) h_psi:vnl : 1182.86s CPU 1184.79s WALL ( 29301 calls) add_vuspsi : 591.85s CPU 594.74s WALL ( 29301 calls) General routines calbec : 916.34s CPU 755.95s WALL ( 32901 calls) fft : 10.92s CPU 5.76s WALL ( 1919 calls) fftw : 12502.94s CPU 8899.06s WALL (17801092 calls) davcio : 0.07s CPU 1.91s WALL ( 54 calls) Parallel routines fft_scatter : 7163.22s CPU 6059.58s WALL (17803011 calls) PWSCF : 6h 9m CPU 5h 2m WALL This run was terminated on: 13: 8:35 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=