Program PWSCF v.6.5 starts on 18Aug2020 at 10:28:26 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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), running on 4 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 Reading input from pwscf.in 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 221 221 55 5125 5125 635 Max 222 222 56 5128 5128 636 Sum 885 885 221 20503 20503 2541 bravais-lattice index = 0 lattice parameter (alat) = 20.4070 a.u. unit-cell volume = 8236.6649 (a.u.)^3 number of atoms/cell = 65 number of atomic types = 1 number of electrons = 260.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 7.0000 Ry charge density cutoff = 28.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 20.407000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.986489 0.000366 0.000003 ) a(2) = ( 0.000366 0.986489 0.000003 ) a(3) = ( 0.000003 0.000003 0.995932 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.013697 -0.000376 -0.000003 ) b(2) = ( -0.000376 1.013697 -0.000003 ) b(3) = ( -0.000004 -0.000004 1.004084 ) PseudoPot. # 1 for Si read from file: /home/ajay/Documents/GIT/qe-6.5/pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 592e0fd70e272d3d7fd9401e8b639fbf Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.3 Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( -0.0059658 -0.0022386 -0.0091789 ) 2 Si tau( 2) = ( 0.1217849 0.1240401 0.1095863 ) 3 Si tau( 3) = ( 0.2461759 0.2498658 -0.0122194 ) 4 Si tau( 4) = ( 0.3686855 0.3715182 0.1193746 ) 5 Si tau( 5) = ( 0.2407098 0.0037183 0.2388241 ) 6 Si tau( 6) = ( 0.3660199 0.1208345 0.3745566 ) 7 Si tau( 7) = ( 0.0015946 0.2456112 0.2387775 ) 8 Si tau( 8) = ( 0.1229363 0.3682876 0.3746172 ) 9 Si tau( 9) = ( 0.4948042 0.0025343 0.0112758 ) 10 Si tau( 10) = ( 0.6174495 0.1227388 0.1383681 ) 11 Si tau( 11) = ( 0.7377130 0.2454159 0.0112760 ) 12 Si tau( 12) = ( 0.8622805 0.3715689 0.1253318 ) 13 Si tau( 13) = ( 0.7429650 -0.0027130 0.2600671 ) 14 Si tau( 14) = ( 0.8657701 0.1244758 0.3739374 ) 15 Si tau( 15) = ( 0.4884933 0.2517448 0.2391644 ) 16 Si tau( 16) = ( 0.6194782 0.3742941 0.3745917 ) 17 Si tau( 17) = ( -0.0004775 0.4980294 0.0122783 ) 18 Si tau( 18) = ( 0.1227150 0.6175110 0.1411400 ) 19 Si tau( 19) = ( 0.2422060 0.7407056 0.0122719 ) 20 Si tau( 20) = ( 0.3689984 0.8643982 0.1253339 ) 21 Si tau( 21) = ( 0.2527001 0.4875277 0.2606624 ) 22 Si tau( 22) = ( 0.3719152 0.6172795 0.3746468 ) 23 Si tau( 23) = ( -0.0044365 0.7447185 0.2584274 ) 24 Si tau( 24) = ( 0.1222125 0.8678619 0.3739287 ) 25 Si tau( 25) = ( 0.4903154 0.4940799 -0.0121812 ) 26 Si tau( 26) = ( 0.6161351 0.6184191 0.1096182 ) 27 Si tau( 27) = ( 0.7424539 0.7461584 -0.0091865 ) 28 Si tau( 28) = ( 0.8630445 0.8639846 0.1242755 ) 29 Si tau( 29) = ( 0.7365675 0.4995430 0.2388010 ) 30 Si tau( 30) = ( 0.8589446 0.6184020 0.3739141 ) 31 Si tau( 31) = ( 0.4946385 0.7386551 0.2387901 ) 32 Si tau( 32) = ( 0.6161216 0.8609221 0.3739347 ) 33 Si tau( 33) = ( 0.0009664 0.0035537 0.5097978 ) 34 Si tau( 34) = ( 0.1217941 0.1228453 0.6406557 ) 35 Si tau( 35) = ( 0.2371911 0.2465453 0.5119087 ) 36 Si tau( 36) = ( 0.2492981 -0.0032924 0.7572776 ) 37 Si tau( 37) = ( 0.3719741 0.1234444 0.8712383 ) 38 Si tau( 38) = ( -0.0045925 0.2517060 0.7560515 ) 39 Si tau( 39) = ( 0.1206801 0.3753909 0.8730942 ) 40 Si tau( 40) = ( 0.4899204 -0.0030384 0.4882439 ) 41 Si tau( 41) = ( 0.6150646 0.1251386 0.6054586 ) 42 Si tau( 42) = ( 0.7432160 0.2502934 0.4882225 ) 43 Si tau( 43) = ( 0.8627117 0.3709106 0.6220567 ) 44 Si tau( 44) = ( 0.7365902 0.0036996 0.7368113 ) 45 Si tau( 45) = ( 0.8597900 0.1240635 0.8720449 ) 46 Si tau( 46) = ( 0.4970059 0.2431910 0.7383348 ) 47 Si tau( 47) = ( 0.6167642 0.3682285 0.8712292 ) 48 Si tau( 48) = ( -0.0042550 0.4913923 0.4878107 ) 49 Si tau( 49) = ( 0.1218052 0.6184023 0.6070280 ) 50 Si tau( 50) = ( 0.2489355 0.7445070 0.4878166 ) 51 Si tau( 51) = ( 0.3696733 0.8639595 0.6221359 ) 52 Si tau( 52) = ( 0.2382550 0.5019729 0.7429370 ) 53 Si tau( 53) = ( 0.3649323 0.6195717 0.8730671 ) 54 Si tau( 54) = ( 0.0016863 0.7385391 0.7368026 ) 55 Si tau( 55) = ( 0.1220587 0.8607801 0.8731503 ) 56 Si tau( 56) = ( 0.4936381 0.5030303 0.5119236 ) 57 Si tau( 57) = ( 0.6173649 0.6183939 0.6406184 ) 58 Si tau( 58) = ( 0.7367079 0.7392445 0.5097815 ) 59 Si tau( 59) = ( 0.8632159 0.8638460 0.6233626 ) 60 Si tau( 60) = ( 0.7435171 0.4908886 0.7572731 ) 61 Si tau( 61) = ( 0.8659245 0.6185258 0.8731569 ) 62 Si tau( 62) = ( 0.4886004 0.7448414 0.7560626 ) 63 Si tau( 63) = ( 0.6165392 0.8669710 0.8720427 ) 64 Si tau( 64) = ( 0.3674991 0.3726558 0.6460449 ) 65 Si tau( 65) = ( 0.4269438 0.3133123 0.4401347 ) number of k points= 1 Gaussian smearing, width (Ry)= 0.0015 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 20503 G-vectors FFT dimensions: ( 36, 36, 36) Estimated max dynamical RAM per process > 56.35 MB Estimated total dynamical RAM > 225.39 MB Check: negative core charge= -0.001686 Initial potential from superposition of free atoms starting charge 259.96365, renormalised to 260.00000 Starting wfcs are 260 randomized atomic wfcs total cpu time spent up to now is 1.2 secs Self-consistent Calculation iteration # 1 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 1.0 negative rho (up, down): 6.288E-05 0.000E+00 total cpu time spent up to now is 3.8 secs total energy = -745.78030826 Ry Harris-Foulkes estimate = -746.36917782 Ry estimated scf accuracy < 2.28038231 Ry iteration # 2 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.77E-04, avg # of iterations = 3.0 negative rho (up, down): 2.020E-04 0.000E+00 total cpu time spent up to now is 5.0 secs total energy = -745.69173204 Ry Harris-Foulkes estimate = -746.05028250 Ry estimated scf accuracy < 0.55982824 Ry iteration # 3 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 6.0 negative rho (up, down): 2.196E-04 0.000E+00 total cpu time spent up to now is 7.7 secs total energy = -745.50959952 Ry Harris-Foulkes estimate = -746.38005071 Ry estimated scf accuracy < 2.92069467 Ry iteration # 4 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 5.0 negative rho (up, down): 2.577E-04 0.000E+00 total cpu time spent up to now is 9.6 secs total energy = -745.91252262 Ry Harris-Foulkes estimate = -746.02414843 Ry estimated scf accuracy < 0.33791835 Ry iteration # 5 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 4.0 negative rho (up, down): 2.835E-04 0.000E+00 total cpu time spent up to now is 11.2 secs total energy = -745.96401336 Ry Harris-Foulkes estimate = -745.97275957 Ry estimated scf accuracy < 0.02033390 Ry iteration # 6 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.82E-06, avg # of iterations = 4.0 negative rho (up, down): 3.182E-04 0.000E+00 total cpu time spent up to now is 13.0 secs total energy = -745.96839182 Ry Harris-Foulkes estimate = -745.97012649 Ry estimated scf accuracy < 0.00371003 Ry iteration # 7 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 3.0 negative rho (up, down): 3.234E-04 0.000E+00 total cpu time spent up to now is 14.5 secs total energy = -745.96911928 Ry Harris-Foulkes estimate = -745.96960659 Ry estimated scf accuracy < 0.00114722 Ry iteration # 8 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.41E-07, avg # of iterations = 5.0 negative rho (up, down): 3.256E-04 0.000E+00 total cpu time spent up to now is 16.2 secs total energy = -745.96930898 Ry Harris-Foulkes estimate = -745.96939271 Ry estimated scf accuracy < 0.00019369 Ry iteration # 9 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.45E-08, avg # of iterations = 3.0 negative rho (up, down): 3.268E-04 0.000E+00 total cpu time spent up to now is 17.5 secs total energy = -745.96934855 Ry Harris-Foulkes estimate = -745.96937496 Ry estimated scf accuracy < 0.00008038 Ry iteration # 10 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.09E-08, avg # of iterations = 2.0 negative rho (up, down): 3.277E-04 0.000E+00 total cpu time spent up to now is 18.7 secs total energy = -745.96936083 Ry Harris-Foulkes estimate = -745.96936356 Ry estimated scf accuracy < 0.00000534 Ry iteration # 11 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 3.0 negative rho (up, down): 3.281E-04 0.000E+00 total cpu time spent up to now is 20.2 secs total energy = -745.96936195 Ry Harris-Foulkes estimate = -745.96936312 Ry estimated scf accuracy < 0.00000329 Ry iteration # 12 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 3.0 negative rho (up, down): 3.286E-04 0.000E+00 total cpu time spent up to now is 21.5 secs total energy = -745.96936248 Ry Harris-Foulkes estimate = -745.96936271 Ry estimated scf accuracy < 0.00000071 Ry iteration # 13 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.71E-10, avg # of iterations = 3.0 negative rho (up, down): 3.287E-04 0.000E+00 total cpu time spent up to now is 23.0 secs total energy = -745.96936261 Ry Harris-Foulkes estimate = -745.96936264 Ry estimated scf accuracy < 0.00000011 Ry iteration # 14 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.12E-11, avg # of iterations = 3.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 24.4 secs total energy = -745.96936263 Ry Harris-Foulkes estimate = -745.96936264 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 3.0 negative rho (up, down): 3.287E-04 0.000E+00 total cpu time spent up to now is 25.8 secs total energy = -745.96936265 Ry Harris-Foulkes estimate = -745.96936265 Ry estimated scf accuracy < 7.4E-09 Ry iteration # 16 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.86E-12, avg # of iterations = 3.0 negative rho (up, down): 3.287E-04 0.000E+00 total cpu time spent up to now is 27.4 secs total energy = -745.96936266 Ry Harris-Foulkes estimate = -745.96936265 Ry estimated scf accuracy < 1.9E-09 Ry iteration # 17 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.30E-13, avg # of iterations = 3.0 negative rho (up, down): 3.287E-04 0.000E+00 total cpu time spent up to now is 29.1 secs total energy = -745.96936267 Ry Harris-Foulkes estimate = -745.96936267 Ry estimated scf accuracy < 2.1E-09 Ry iteration # 18 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.30E-13, avg # of iterations = 2.0 negative rho (up, down): 3.287E-04 0.000E+00 total cpu time spent up to now is 30.3 secs total energy = -745.96936266 Ry Harris-Foulkes estimate = -745.96936267 Ry estimated scf accuracy < 2.7E-09 Ry iteration # 19 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.30E-13, avg # of iterations = 3.0 negative rho (up, down): 3.287E-04 0.000E+00 total cpu time spent up to now is 31.9 secs total energy = -745.96936266 Ry Harris-Foulkes estimate = -745.96936266 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 20 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.30E-13, avg # of iterations = 3.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 33.5 secs total energy = -745.96936266 Ry Harris-Foulkes estimate = -745.96936266 Ry estimated scf accuracy < 1.8E-09 Ry iteration # 21 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.00E-13, avg # of iterations = 1.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 34.5 secs total energy = -745.96936266 Ry Harris-Foulkes estimate = -745.96936266 Ry estimated scf accuracy < 1.5E-09 Ry iteration # 22 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.78E-13, avg # of iterations = 2.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 35.6 secs total energy = -745.96936266 Ry Harris-Foulkes estimate = -745.96936266 Ry estimated scf accuracy < 1.4E-09 Ry iteration # 23 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.54E-13, avg # of iterations = 2.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 36.6 secs total energy = -745.96936266 Ry Harris-Foulkes estimate = -745.96936266 Ry estimated scf accuracy < 1.4E-09 Ry iteration # 24 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.54E-13, avg # of iterations = 2.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 37.7 secs total energy = -745.96936265 Ry Harris-Foulkes estimate = -745.96936266 Ry estimated scf accuracy < 1.4E-09 Ry iteration # 25 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.36E-13, avg # of iterations = 2.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 38.9 secs total energy = -745.96936265 Ry Harris-Foulkes estimate = -745.96936265 Ry estimated scf accuracy < 1.3E-09 Ry iteration # 26 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.16E-13, avg # of iterations = 2.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 40.2 secs total energy = -745.96936260 Ry Harris-Foulkes estimate = -745.96936265 Ry estimated scf accuracy < 1.3E-09 Ry iteration # 27 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.96E-13, avg # of iterations = 4.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 42.3 secs total energy = -745.96936263 Ry Harris-Foulkes estimate = -745.96936263 Ry estimated scf accuracy < 3.2E-09 Ry iteration # 28 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.96E-13, avg # of iterations = 4.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 44.5 secs total energy = -745.96936267 Ry Harris-Foulkes estimate = -745.96936266 Ry estimated scf accuracy < 2.8E-09 Ry iteration # 29 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.96E-13, avg # of iterations = 4.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 46.7 secs total energy = -745.96936271 Ry Harris-Foulkes estimate = -745.96936268 Ry estimated scf accuracy < 7.0E-10 Ry iteration # 30 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.68E-13, avg # of iterations = 4.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 49.3 secs total energy = -745.96936265 Ry Harris-Foulkes estimate = -745.96936275 Ry estimated scf accuracy < 0.00000002 Ry iteration # 31 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.68E-13, avg # of iterations = 4.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 51.9 secs total energy = -745.96936268 Ry Harris-Foulkes estimate = -745.96936268 Ry estimated scf accuracy < 2.0E-10 Ry iteration # 32 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 4.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 54.2 secs total energy = -745.96936268 Ry Harris-Foulkes estimate = -745.96936268 Ry estimated scf accuracy < 1.4E-09 Ry iteration # 33 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 55.9 secs total energy = -745.96936268 Ry Harris-Foulkes estimate = -745.96936268 Ry estimated scf accuracy < 4.9E-10 Ry iteration # 34 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 57.7 secs total energy = -745.96936268 Ry Harris-Foulkes estimate = -745.96936268 Ry estimated scf accuracy < 1.2E-10 Ry iteration # 35 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 58.8 secs total energy = -745.96936268 Ry Harris-Foulkes estimate = -745.96936268 Ry estimated scf accuracy < 1.3E-10 Ry iteration # 36 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 60.2 secs total energy = -745.96936268 Ry Harris-Foulkes estimate = -745.96936268 Ry estimated scf accuracy < 1.4E-10 Ry iteration # 37 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 61.6 secs total energy = -745.96936268 Ry Harris-Foulkes estimate = -745.96936268 Ry estimated scf accuracy < 1.4E-10 Ry iteration # 38 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 62.7 secs total energy = -745.96936268 Ry Harris-Foulkes estimate = -745.96936268 Ry estimated scf accuracy < 1.5E-10 Ry iteration # 39 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 63.8 secs total energy = -745.96936268 Ry Harris-Foulkes estimate = -745.96936268 Ry estimated scf accuracy < 1.6E-10 Ry iteration # 40 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 65.6 secs total energy = -745.96936268 Ry Harris-Foulkes estimate = -745.96936269 Ry estimated scf accuracy < 2.3E-10 Ry iteration # 41 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 4.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 67.6 secs total energy = -745.96936268 Ry Harris-Foulkes estimate = -745.96936269 Ry estimated scf accuracy < 1.1E-10 Ry iteration # 42 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 4.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 70.0 secs total energy = -745.96936268 Ry Harris-Foulkes estimate = -745.96936269 Ry estimated scf accuracy < 8.2E-10 Ry iteration # 43 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 4.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 72.3 secs total energy = -745.96936268 Ry Harris-Foulkes estimate = -745.96936269 Ry estimated scf accuracy < 2.8E-10 Ry iteration # 44 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 4.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 74.6 secs total energy = -745.96936269 Ry Harris-Foulkes estimate = -745.96936269 Ry estimated scf accuracy < 3.8E-10 Ry iteration # 45 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 76.1 secs total energy = -745.96936269 Ry Harris-Foulkes estimate = -745.96936269 Ry estimated scf accuracy < 1.3E-10 Ry iteration # 46 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 77.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2541 PWs) bands (ev): -5.8736 -4.9393 -4.3872 -4.2727 -4.1877 -4.1510 -4.1414 -3.5824 -3.5100 -3.5047 -3.2256 -3.1804 -3.1698 -3.1471 -3.1318 -3.1087 -3.0952 -3.0870 -3.0500 -2.8733 -2.8160 -2.7922 -2.7895 -1.4134 -1.2927 -1.2011 -1.1369 -1.0317 -0.9997 -0.8562 -0.8380 -0.8087 -0.7767 -0.7668 -0.7634 -0.7345 -0.7229 -0.7125 -0.7007 -0.6828 -0.6607 -0.4671 -0.2904 -0.2145 -0.2036 1.0171 1.1708 1.2274 1.2874 1.3914 1.4100 1.4468 1.4713 1.4758 1.4797 1.4939 1.5361 1.8460 2.4329 2.4938 2.5174 2.7740 2.7859 2.8338 2.8430 2.8944 2.9087 2.9127 2.9291 2.9393 2.9752 3.0075 3.0307 3.0414 3.0557 3.0637 3.0696 3.0943 3.1002 3.1118 3.1531 3.5217 3.5554 3.5772 3.6056 3.6145 3.6237 3.8709 3.9059 3.9292 3.9625 4.0229 4.0362 4.7361 4.7639 4.8465 4.9303 4.9785 5.0230 5.0348 5.0555 5.0662 5.0734 5.0978 5.0994 5.3492 5.4169 5.4588 5.6006 5.6021 5.6319 5.6359 5.6852 5.6901 5.7057 5.7158 5.7421 5.7573 5.7649 5.7975 5.8062 5.8308 5.8426 5.8765 5.9101 6.6312 6.7159 7.0613 7.1561 7.1710 7.6636 7.7129 7.7677 7.8165 7.9828 8.0620 8.0846 8.1607 8.2307 8.2436 8.7718 8.8431 8.8652 8.9069 9.0626 9.2213 9.2895 9.3286 9.5361 9.5423 9.6269 9.6713 9.6978 9.7071 9.7194 9.7520 the Fermi energy is 7.3386 ev ! total energy = -745.96936268 Ry Harris-Foulkes estimate = -745.96936269 Ry estimated scf accuracy < 5.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 183.18871448 Ry hartree contribution = 35.68423089 Ry xc contribution = -409.15756281 Ry ewald contribution = -555.68474524 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 46 iterations remove atomic charge density from scf rho negative rho (up, down): 3.288E-04 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000983 -0.00001389 0.00001750 atom 2 type 1 force = 0.00001557 -0.00001218 -0.00001434 atom 3 type 1 force = 0.00002879 0.00000331 0.00001066 atom 4 type 1 force = -0.00005092 0.00006012 -0.00013080 atom 5 type 1 force = -0.00000967 0.00003250 0.00004390 atom 6 type 1 force = -0.00007822 -0.00002459 -0.00007483 atom 7 type 1 force = 0.00002894 -0.00000228 0.00004193 atom 8 type 1 force = -0.00000136 -0.00005782 -0.00001941 atom 9 type 1 force = 0.00001364 0.00004784 -0.00001321 atom 10 type 1 force = 0.00003327 -0.00003925 0.00001807 atom 11 type 1 force = -0.00002774 -0.00003039 -0.00002324 atom 12 type 1 force = -0.00001857 0.00000872 -0.00000313 atom 13 type 1 force = 0.00004986 -0.00005739 -0.00001437 atom 14 type 1 force = 0.00006884 0.00001383 -0.00000976 atom 15 type 1 force = 0.00002448 -0.00001388 0.00001536 atom 16 type 1 force = 0.00002774 0.00008505 -0.00007538 atom 17 type 1 force = 0.00003084 0.00002740 -0.00001380 atom 18 type 1 force = 0.00002600 -0.00003246 0.00002746 atom 19 type 1 force = -0.00003468 -0.00002568 -0.00001965 atom 20 type 1 force = -0.00000719 0.00000056 0.00000707 atom 21 type 1 force = 0.00000070 -0.00001117 -0.00005940 atom 22 type 1 force = 0.00005181 0.00000335 -0.00002562 atom 23 type 1 force = -0.00000472 0.00001972 -0.00004445 atom 24 type 1 force = -0.00000144 0.00005354 0.00000138 atom 25 type 1 force = 0.00001811 -0.00003896 -0.00000283 atom 26 type 1 force = -0.00000199 -0.00001138 -0.00000764 atom 27 type 1 force = 0.00001166 0.00000257 0.00002501 atom 28 type 1 force = -0.00000525 0.00000549 -0.00001846 atom 29 type 1 force = -0.00003363 0.00001934 0.00004740 atom 30 type 1 force = -0.00003953 -0.00000189 0.00000460 atom 31 type 1 force = -0.00000586 -0.00004055 0.00004074 atom 32 type 1 force = -0.00000321 -0.00006711 0.00000837 atom 33 type 1 force = 0.00002685 0.00002226 -0.00002240 atom 34 type 1 force = 0.00001131 -0.00000658 0.00003542 atom 35 type 1 force = -0.00005811 -0.00004350 0.00005302 atom 36 type 1 force = 0.00000793 -0.00003562 -0.00000736 atom 37 type 1 force = 0.00006702 0.00001023 0.00001969 atom 38 type 1 force = -0.00001715 0.00002441 -0.00002360 atom 39 type 1 force = -0.00001578 0.00005800 -0.00001135 atom 40 type 1 force = -0.00000727 -0.00001663 0.00004684 atom 41 type 1 force = 0.00001992 -0.00001367 -0.00000402 atom 42 type 1 force = 0.00001226 0.00000453 0.00003564 atom 43 type 1 force = -0.00000533 0.00001750 -0.00001851 atom 44 type 1 force = -0.00003176 0.00003067 0.00000894 atom 45 type 1 force = -0.00006813 0.00002648 -0.00001320 atom 46 type 1 force = 0.00006242 -0.00006188 0.00004591 atom 47 type 1 force = -0.00000452 -0.00006799 0.00001534 atom 48 type 1 force = 0.00000286 -0.00001273 0.00002456 atom 49 type 1 force = 0.00001671 -0.00001400 -0.00002750 atom 50 type 1 force = 0.00001938 0.00002128 0.00003199 atom 51 type 1 force = -0.00000685 0.00000833 -0.00000663 atom 52 type 1 force = -0.00006304 0.00005581 0.00004176 atom 53 type 1 force = -0.00006155 0.00001753 -0.00001412 atom 54 type 1 force = 0.00003045 -0.00003065 0.00004897 atom 55 type 1 force = -0.00000893 -0.00005067 0.00000382 atom 56 type 1 force = 0.00004018 0.00005069 0.00004528 atom 57 type 1 force = 0.00002139 -0.00002123 0.00000554 atom 58 type 1 force = -0.00002299 -0.00002893 -0.00001750 atom 59 type 1 force = -0.00001747 0.00001006 0.00000531 atom 60 type 1 force = 0.00003164 -0.00001065 -0.00001795 atom 61 type 1 force = 0.00005364 0.00001084 -0.00000379 atom 62 type 1 force = -0.00001328 -0.00000200 -0.00001925 atom 63 type 1 force = -0.00002706 0.00006975 -0.00001925 atom 64 type 1 force = -0.00008136 0.00006711 -0.00003252 atom 65 type 1 force = -0.00000983 0.00000876 0.00005180 Total force = 0.000476 Total SCF correction = 0.000025 Writing output data file ./calcforces_QE/step0000/initialization/initial_bassin/ref_conf//results/files.save/ init_run : 0.81s CPU 0.84s WALL ( 1 calls) electrons : 74.80s CPU 76.13s WALL ( 1 calls) forces : 0.56s CPU 0.59s WALL ( 1 calls) Called by init_run: wfcinit : 0.55s CPU 0.56s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) hinit0 : 0.17s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 66.68s CPU 67.44s WALL ( 47 calls) sum_band : 6.22s CPU 6.64s WALL ( 47 calls) v_of_rho : 0.30s CPU 0.30s WALL ( 47 calls) newd : 1.52s CPU 1.52s WALL ( 47 calls) mix_rho : 0.06s CPU 0.06s WALL ( 47 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.28s WALL ( 95 calls) cegterg : 65.63s CPU 66.36s WALL ( 47 calls) Called by sum_band: sum_band:bec : 0.13s CPU 0.13s WALL ( 47 calls) addusdens : 1.62s CPU 1.73s WALL ( 47 calls) Called by *egterg: h_psi : 24.38s CPU 24.89s WALL ( 191 calls) s_psi : 9.42s CPU 9.42s WALL ( 191 calls) g_psi : 0.03s CPU 0.03s WALL ( 143 calls) cdiaghg : 23.81s CPU 23.86s WALL ( 189 calls) Called by h_psi: h_psi:calbec : 9.18s CPU 9.37s WALL ( 191 calls) vloc_psi : 5.73s CPU 6.00s WALL ( 191 calls) add_vuspsi : 9.43s CPU 9.47s WALL ( 191 calls) General routines calbec : 12.74s CPU 13.10s WALL ( 242 calls) fft : 0.13s CPU 0.13s WALL ( 529 calls) ffts : 0.01s CPU 0.01s WALL ( 47 calls) fftw : 6.27s CPU 6.59s WALL ( 47612 calls) Parallel routines fft_scatt_xy : 0.56s CPU 0.59s WALL ( 48188 calls) fft_scatt_yz : 1.06s CPU 1.12s WALL ( 48188 calls) PWSCF : 1m16.57s CPU 1m17.97s WALL This run was terminated on: 10:29:44 18Aug2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= apres free apres ortho apres end