Program PWSCF v.6.5 starts on 18Aug2020 at 10: 8:20 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 file Si.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized 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= SLA PW PBX PBC ( 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-kjpaw_psl.1.0.0.UPF MD5 check sum: d1b42ea700e3ac1b35c6dff41c5dbc6d Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ 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 Checking if some PAW data can be deallocated... total cpu time spent up to now is 3.9 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): 6.237E-05 0.000E+00 total cpu time spent up to now is 9.8 secs total energy = -3040.71399514 Ry Harris-Foulkes estimate = -3041.30909654 Ry estimated scf accuracy < 2.28072117 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): 2.013E-04 0.000E+00 total cpu time spent up to now is 13.7 secs total energy = -3040.62336234 Ry Harris-Foulkes estimate = -3040.98546628 Ry estimated scf accuracy < 0.56247167 Ry iteration # 3 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 6.0 negative rho (up, down): 2.186E-04 0.000E+00 total cpu time spent up to now is 19.2 secs total energy = -3040.43966864 Ry Harris-Foulkes estimate = -3041.31589121 Ry estimated scf accuracy < 2.93798112 Ry iteration # 4 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 5.0 negative rho (up, down): 2.569E-04 0.000E+00 total cpu time spent up to now is 23.9 secs total energy = -3040.84529105 Ry Harris-Foulkes estimate = -3040.95799400 Ry estimated scf accuracy < 0.34085025 Ry iteration # 5 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 4.0 negative rho (up, down): 2.809E-04 0.000E+00 total cpu time spent up to now is 28.3 secs total energy = -3040.89719729 Ry Harris-Foulkes estimate = -3040.90607225 Ry estimated scf accuracy < 0.02055055 Ry iteration # 6 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.90E-06, avg # of iterations = 4.0 negative rho (up, down): 3.135E-04 0.000E+00 total cpu time spent up to now is 32.7 secs total energy = -3040.90163648 Ry Harris-Foulkes estimate = -3040.90334678 Ry estimated scf accuracy < 0.00364285 Ry iteration # 7 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 3.0 negative rho (up, down): 3.183E-04 0.000E+00 total cpu time spent up to now is 36.9 secs total energy = -3040.90236387 Ry Harris-Foulkes estimate = -3040.90282055 Ry estimated scf accuracy < 0.00106287 Ry iteration # 8 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.09E-07, avg # of iterations = 5.0 negative rho (up, down): 3.208E-04 0.000E+00 total cpu time spent up to now is 41.1 secs total energy = -3040.90254274 Ry Harris-Foulkes estimate = -3040.90261450 Ry estimated scf accuracy < 0.00015820 Ry iteration # 9 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.08E-08, avg # of iterations = 3.0 negative rho (up, down): 3.218E-04 0.000E+00 total cpu time spent up to now is 45.0 secs total energy = -3040.90257369 Ry Harris-Foulkes estimate = -3040.90260500 Ry estimated scf accuracy < 0.00009880 Ry iteration # 10 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.80E-08, avg # of iterations = 2.0 negative rho (up, down): 3.224E-04 0.000E+00 total cpu time spent up to now is 48.7 secs total energy = -3040.90258818 Ry Harris-Foulkes estimate = -3040.90259130 Ry estimated scf accuracy < 0.00000703 Ry iteration # 11 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.70E-09, avg # of iterations = 3.0 negative rho (up, down): 3.229E-04 0.000E+00 total cpu time spent up to now is 52.8 secs total energy = -3040.90258949 Ry Harris-Foulkes estimate = -3040.90259088 Ry estimated scf accuracy < 0.00000412 Ry iteration # 12 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 2.0 negative rho (up, down): 3.236E-04 0.000E+00 total cpu time spent up to now is 56.6 secs total energy = -3040.90259014 Ry Harris-Foulkes estimate = -3040.90259035 Ry estimated scf accuracy < 0.00000060 Ry iteration # 13 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.31E-10, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 60.7 secs total energy = -3040.90259028 Ry Harris-Foulkes estimate = -3040.90259032 Ry estimated scf accuracy < 0.00000011 Ry iteration # 14 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.15E-11, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 64.8 secs total energy = -3040.90259031 Ry Harris-Foulkes estimate = -3040.90259031 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.84E-11, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 68.8 secs total energy = -3040.90259034 Ry Harris-Foulkes estimate = -3040.90259032 Ry estimated scf accuracy < 9.0E-09 Ry iteration # 16 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.46E-12, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 73.1 secs total energy = -3040.90259036 Ry Harris-Foulkes estimate = -3040.90259036 Ry estimated scf accuracy < 5.2E-09 Ry iteration # 17 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.02E-12, avg # of iterations = 2.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 76.8 secs total energy = -3040.90259036 Ry Harris-Foulkes estimate = -3040.90259036 Ry estimated scf accuracy < 5.3E-09 Ry iteration # 18 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.02E-12, avg # of iterations = 1.0 negative rho (up, down): 3.234E-04 0.000E+00 total cpu time spent up to now is 80.4 secs total energy = -3040.90259037 Ry Harris-Foulkes estimate = -3040.90259036 Ry estimated scf accuracy < 5.7E-09 Ry iteration # 19 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.02E-12, avg # of iterations = 1.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 84.0 secs total energy = -3040.90259033 Ry Harris-Foulkes estimate = -3040.90259037 Ry estimated scf accuracy < 5.5E-09 Ry iteration # 20 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.02E-12, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 88.3 secs total energy = -3040.90259034 Ry Harris-Foulkes estimate = -3040.90259034 Ry estimated scf accuracy < 2.7E-09 Ry iteration # 21 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-12, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 92.8 secs total energy = -3040.90259034 Ry Harris-Foulkes estimate = -3040.90259036 Ry estimated scf accuracy < 3.0E-09 Ry iteration # 22 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-12, avg # of iterations = 4.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 97.5 secs total energy = -3040.90259035 Ry Harris-Foulkes estimate = -3040.90259035 Ry estimated scf accuracy < 8.5E-10 Ry iteration # 23 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.26E-13, avg # of iterations = 4.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 102.6 secs total energy = -3040.90259035 Ry Harris-Foulkes estimate = -3040.90259036 Ry estimated scf accuracy < 1.8E-09 Ry iteration # 24 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.26E-13, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 107.0 secs total energy = -3040.90259035 Ry Harris-Foulkes estimate = -3040.90259036 Ry estimated scf accuracy < 4.1E-10 Ry iteration # 25 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.59E-13, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 111.4 secs total energy = -3040.90259036 Ry Harris-Foulkes estimate = -3040.90259036 Ry estimated scf accuracy < 1.4E-10 Ry iteration # 26 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 115.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2541 PWs) bands (ev): -5.8774 -4.9430 -4.3910 -4.2765 -4.1915 -4.1547 -4.1451 -3.5861 -3.5140 -3.5087 -3.2295 -3.1842 -3.1736 -3.1509 -3.1356 -3.1126 -3.0990 -3.0909 -3.0537 -2.8773 -2.8200 -2.7962 -2.7935 -1.4169 -1.2967 -1.2050 -1.1408 -1.0356 -1.0035 -0.8600 -0.8420 -0.8126 -0.7807 -0.7707 -0.7674 -0.7384 -0.7269 -0.7165 -0.7046 -0.6868 -0.6647 -0.4703 -0.2932 -0.2172 -0.2064 1.0141 1.1674 1.2240 1.2838 1.3878 1.4064 1.4432 1.4677 1.4722 1.4762 1.4904 1.5326 1.8432 2.4310 2.4917 2.5155 2.7721 2.7840 2.8319 2.8412 2.8926 2.9069 2.9110 2.9273 2.9373 2.9733 3.0056 3.0288 3.0395 3.0537 3.0617 3.0676 3.0923 3.0984 3.1099 3.1512 3.5181 3.5519 3.5738 3.6018 3.6108 3.6200 3.8688 3.9037 3.9272 3.9605 4.0209 4.0342 4.7340 4.7618 4.8444 4.9281 4.9764 5.0209 5.0327 5.0534 5.0641 5.0713 5.0958 5.0974 5.3470 5.4148 5.4566 5.5984 5.5999 5.6298 5.6337 5.6830 5.6880 5.7035 5.7136 5.7400 5.7551 5.7628 5.7953 5.8040 5.8286 5.8404 5.8744 5.9080 6.6291 6.7134 7.0591 7.1538 7.1688 7.6613 7.7107 7.7655 7.8144 7.9807 8.0598 8.0824 8.1586 8.2285 8.2414 8.7680 8.8397 8.8610 8.9029 9.0596 9.2190 9.2872 9.3259 9.5332 9.5396 9.6244 9.6688 9.6954 9.7047 9.7170 9.7497 the Fermi energy is 7.3360 ev ! total energy = -3040.90259036 Ry Harris-Foulkes estimate = -3040.90259036 Ry estimated scf accuracy < 1.8E-11 Ry total all-electron energy = -37708.383814 Ry The total energy is the sum of the following terms: one-electron contribution = 201.38705302 Ry hartree contribution = 35.69676449 Ry xc contribution = -409.15506560 Ry ewald contribution = -555.68474524 Ry one-center paw contrib. = -2313.14659702 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 26 iterations remove atomic charge density from scf rho negative rho (up, down): 3.235E-04 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000801 0.00001619 -0.00000557 atom 2 type 1 force = 0.00001022 0.00000172 -0.00000287 atom 3 type 1 force = -0.00000073 -0.00000093 -0.00001494 atom 4 type 1 force = 0.00000408 0.00000788 -0.00007382 atom 5 type 1 force = 0.00000399 0.00001031 0.00000581 atom 6 type 1 force = 0.00001254 0.00001883 -0.00000393 atom 7 type 1 force = 0.00000597 0.00001798 0.00000282 atom 8 type 1 force = 0.00000713 -0.00000570 -0.00000317 atom 9 type 1 force = -0.00000948 0.00001645 0.00000801 atom 10 type 1 force = 0.00000496 -0.00000580 0.00002042 atom 11 type 1 force = 0.00000321 -0.00000164 0.00000387 atom 12 type 1 force = -0.00000162 0.00000319 -0.00000966 atom 13 type 1 force = 0.00002908 -0.00003549 0.00000585 atom 14 type 1 force = 0.00000293 0.00000690 -0.00000482 atom 15 type 1 force = -0.00000041 0.00000832 -0.00000188 atom 16 type 1 force = -0.00001638 -0.00000551 0.00000052 atom 17 type 1 force = 0.00000272 0.00000015 0.00000190 atom 18 type 1 force = 0.00000136 -0.00000847 0.00000563 atom 19 type 1 force = -0.00000505 -0.00000037 -0.00000199 atom 20 type 1 force = -0.00000484 -0.00000802 0.00000328 atom 21 type 1 force = 0.00000275 -0.00001319 -0.00000410 atom 22 type 1 force = -0.00000089 -0.00000519 0.00000220 atom 23 type 1 force = 0.00000710 0.00000136 -0.00002444 atom 24 type 1 force = 0.00000358 -0.00000659 0.00000334 atom 25 type 1 force = 0.00001930 -0.00000393 -0.00002329 atom 26 type 1 force = -0.00000914 -0.00001012 0.00000539 atom 27 type 1 force = -0.00001426 0.00000341 -0.00000076 atom 28 type 1 force = -0.00000158 -0.00000056 -0.00001317 atom 29 type 1 force = -0.00000650 0.00000056 0.00001215 atom 30 type 1 force = 0.00001936 -0.00000660 0.00000417 atom 31 type 1 force = -0.00001827 -0.00001351 0.00001028 atom 32 type 1 force = -0.00000206 -0.00000441 0.00000848 atom 33 type 1 force = 0.00000508 -0.00000187 0.00000487 atom 34 type 1 force = 0.00000046 -0.00000344 0.00003068 atom 35 type 1 force = -0.00001355 0.00000283 0.00000719 atom 36 type 1 force = 0.00001129 -0.00000966 0.00001070 atom 37 type 1 force = -0.00000088 -0.00000116 0.00000215 atom 38 type 1 force = -0.00000582 0.00000207 -0.00000685 atom 39 type 1 force = -0.00000344 -0.00000397 0.00000400 atom 40 type 1 force = -0.00000343 0.00001226 0.00000221 atom 41 type 1 force = -0.00000032 0.00000652 0.00000171 atom 42 type 1 force = -0.00001421 -0.00000114 -0.00000599 atom 43 type 1 force = 0.00000484 0.00000462 -0.00000892 atom 44 type 1 force = -0.00000474 -0.00000297 -0.00000273 atom 45 type 1 force = -0.00000632 0.00000800 0.00000214 atom 46 type 1 force = -0.00001725 0.00002050 -0.00001401 atom 47 type 1 force = 0.00000363 -0.00000272 -0.00000154 atom 48 type 1 force = 0.00002002 0.00001218 -0.00000943 atom 49 type 1 force = -0.00000059 0.00000816 -0.00000511 atom 50 type 1 force = -0.00000404 0.00000061 -0.00000478 atom 51 type 1 force = 0.00000084 -0.00000318 -0.00000341 atom 52 type 1 force = -0.00000615 0.00000283 0.00002015 atom 53 type 1 force = -0.00000282 0.00000444 -0.00000082 atom 54 type 1 force = 0.00000592 -0.00000529 -0.00000574 atom 55 type 1 force = -0.00000295 -0.00000177 0.00000755 atom 56 type 1 force = -0.00000819 0.00000421 0.00000653 atom 57 type 1 force = 0.00001058 -0.00001417 0.00000518 atom 58 type 1 force = 0.00000332 -0.00000990 0.00000820 atom 59 type 1 force = -0.00000441 -0.00000215 0.00000565 atom 60 type 1 force = 0.00000281 -0.00000664 0.00000080 atom 61 type 1 force = 0.00000278 0.00000397 0.00000515 atom 62 type 1 force = 0.00000348 -0.00001209 -0.00000058 atom 63 type 1 force = -0.00000766 0.00001061 0.00000138 atom 64 type 1 force = -0.00001640 0.00000820 -0.00000747 atom 65 type 1 force = 0.00000705 -0.00000709 0.00003543 Total force = 0.000151 Total SCF correction = 0.000008 Writing output data file ./calcforces_QE/step0000/initialization/initial_bassin/ref_conf//results/files.save/ init_run : 3.38s CPU 3.45s WALL ( 1 calls) electrons : 110.80s CPU 111.45s WALL ( 1 calls) forces : 0.61s CPU 0.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.75s WALL ( 1 calls) potinit : 2.42s CPU 2.47s WALL ( 1 calls) hinit0 : 0.18s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 40.11s CPU 40.63s WALL ( 27 calls) sum_band : 3.94s CPU 4.00s WALL ( 27 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 27 calls) newd : 0.94s CPU 0.95s WALL ( 27 calls) PAW_pot : 67.89s CPU 68.00s WALL ( 27 calls) mix_rho : 0.06s CPU 0.06s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.18s WALL ( 55 calls) cegterg : 39.45s CPU 39.97s WALL ( 27 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.08s WALL ( 27 calls) addusdens : 1.02s CPU 1.03s WALL ( 27 calls) Called by *egterg: h_psi : 15.27s CPU 15.70s WALL ( 110 calls) s_psi : 5.83s CPU 5.84s WALL ( 110 calls) g_psi : 0.02s CPU 0.02s WALL ( 82 calls) cdiaghg : 13.80s CPU 13.85s WALL ( 108 calls) Called by h_psi: h_psi:calbec : 5.70s CPU 5.84s WALL ( 110 calls) vloc_psi : 3.65s CPU 3.90s WALL ( 110 calls) add_vuspsi : 5.90s CPU 5.93s WALL ( 110 calls) General routines calbec : 8.03s CPU 8.19s WALL ( 141 calls) fft : 0.11s CPU 0.11s WALL ( 309 calls) ffts : 0.01s CPU 0.01s WALL ( 27 calls) fftw : 4.00s CPU 4.27s WALL ( 26808 calls) Parallel routines fft_scatt_xy : 0.34s CPU 0.35s WALL ( 27144 calls) fft_scatt_yz : 0.87s CPU 0.99s WALL ( 27144 calls) PWSCF : 1m55.27s CPU 1m56.01s WALL This run was terminated on: 10:10:16 18Aug2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= apres free apres ortho apres end