Program PWSCF v.6.5 starts on 18Aug2020 at 10:23:19 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 WARNING: check_stop already initialized 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) nstep = 50 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 > 56.38 MB Estimated total dynamical RAM > 225.53 MB Check: negative core charge= -0.001686 Initial potential from superposition of free atoms a scf correction to at. rho is read from./calcforces_QE/step0000/initialization/initial_bassin/relax//results/files.save/rho.in negative rho (up, down): 3.235E-04 0.000E+00 Starting wfcs from file Checking if some PAW data can be deallocated... total cpu time spent up to now is 3.3 secs Self-consistent Calculation iteration # 1 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 20.0 negative rho (up, down): 3.204E-04 0.000E+00 total cpu time spent up to now is 15.7 secs total energy = -3040.90966810 Ry Harris-Foulkes estimate = -3040.92907785 Ry estimated scf accuracy < 0.00004369 Ry iteration # 2 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 4.0 negative rho (up, down): 3.220E-04 0.000E+00 total cpu time spent up to now is 20.9 secs total energy = -3040.90801101 Ry Harris-Foulkes estimate = -3040.90977457 Ry estimated scf accuracy < 0.00015638 Ry iteration # 3 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 3.0 negative rho (up, down): 3.226E-04 0.000E+00 total cpu time spent up to now is 25.0 secs total energy = -3040.90687716 Ry Harris-Foulkes estimate = -3040.90803777 Ry estimated scf accuracy < 0.00002644 Ry iteration # 4 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 3.0 negative rho (up, down): 3.228E-04 0.000E+00 total cpu time spent up to now is 28.8 secs total energy = -3040.90608622 Ry Harris-Foulkes estimate = -3040.90688165 Ry estimated scf accuracy < 0.00000912 Ry iteration # 5 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.51E-09, avg # of iterations = 2.0 negative rho (up, down): 3.230E-04 0.000E+00 total cpu time spent up to now is 32.4 secs total energy = -3040.90545660 Ry Harris-Foulkes estimate = -3040.90608676 Ry estimated scf accuracy < 0.00000537 Ry iteration # 6 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.07E-09, avg # of iterations = 1.0 negative rho (up, down): 3.231E-04 0.000E+00 total cpu time spent up to now is 35.9 secs total energy = -3040.90503896 Ry Harris-Foulkes estimate = -3040.90545673 Ry estimated scf accuracy < 0.00000376 Ry iteration # 7 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 1.0 negative rho (up, down): 3.232E-04 0.000E+00 total cpu time spent up to now is 39.3 secs total energy = -3040.90465774 Ry Harris-Foulkes estimate = -3040.90503901 Ry estimated scf accuracy < 0.00000272 Ry iteration # 8 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 negative rho (up, down): 3.232E-04 0.000E+00 total cpu time spent up to now is 42.9 secs total energy = -3040.90442028 Ry Harris-Foulkes estimate = -3040.90465776 Ry estimated scf accuracy < 0.00000188 Ry iteration # 9 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.24E-10, avg # of iterations = 1.0 negative rho (up, down): 3.232E-04 0.000E+00 total cpu time spent up to now is 46.4 secs total energy = -3040.90424094 Ry Harris-Foulkes estimate = -3040.90442029 Ry estimated scf accuracy < 0.00000146 Ry iteration # 10 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.60E-10, avg # of iterations = 1.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 49.9 secs total energy = -3040.90257683 Ry Harris-Foulkes estimate = -3040.90424094 Ry estimated scf accuracy < 0.00000118 Ry iteration # 11 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.52E-10, avg # of iterations = 2.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 54.0 secs total energy = -3040.90258733 Ry Harris-Foulkes estimate = -3040.90257713 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.82E-12, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 58.2 secs total energy = -3040.90258580 Ry Harris-Foulkes estimate = -3040.90258733 Ry estimated scf accuracy < 1.5E-09 Ry iteration # 13 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.77E-13, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 62.2 secs total energy = -3040.90258923 Ry Harris-Foulkes estimate = -3040.90258581 Ry estimated scf accuracy < 4.7E-10 Ry iteration # 14 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.83E-13, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 66.4 secs total energy = -3040.90259036 Ry Harris-Foulkes estimate = -3040.90258923 Ry estimated scf accuracy < 9.1E-10 Ry iteration # 15 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.83E-13, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 70.3 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 < 7.3E-11 Ry total all-electron energy = -37708.383814 Ry The total energy is the sum of the following terms: one-electron contribution = 201.38705043 Ry hartree contribution = 35.69676679 Ry xc contribution = -409.15506542 Ry ewald contribution = -555.68474524 Ry one-center paw contrib. = -2313.14659692 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 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 = -0.00000784 0.00001631 -0.00000537 atom 2 type 1 force = 0.00001005 0.00000191 -0.00000281 atom 3 type 1 force = -0.00000054 -0.00000080 -0.00001494 atom 4 type 1 force = 0.00000422 0.00000819 -0.00007364 atom 5 type 1 force = 0.00000387 0.00000995 0.00000576 atom 6 type 1 force = 0.00001277 0.00001879 -0.00000399 atom 7 type 1 force = 0.00000585 0.00001785 0.00000288 atom 8 type 1 force = 0.00000684 -0.00000591 -0.00000279 atom 9 type 1 force = -0.00000938 0.00001642 0.00000804 atom 10 type 1 force = 0.00000503 -0.00000549 0.00002050 atom 11 type 1 force = 0.00000327 -0.00000154 0.00000398 atom 12 type 1 force = -0.00000146 0.00000310 -0.00000957 atom 13 type 1 force = 0.00002904 -0.00003554 0.00000592 atom 14 type 1 force = 0.00000283 0.00000685 -0.00000471 atom 15 type 1 force = -0.00000024 0.00000835 -0.00000174 atom 16 type 1 force = -0.00001656 -0.00000565 0.00000055 atom 17 type 1 force = 0.00000248 0.00000019 0.00000186 atom 18 type 1 force = 0.00000139 -0.00000848 0.00000572 atom 19 type 1 force = -0.00000507 -0.00000042 -0.00000178 atom 20 type 1 force = -0.00000498 -0.00000781 0.00000341 atom 21 type 1 force = 0.00000329 -0.00001261 -0.00000449 atom 22 type 1 force = -0.00000062 -0.00000497 0.00000233 atom 23 type 1 force = 0.00000675 0.00000151 -0.00002427 atom 24 type 1 force = 0.00000342 -0.00000661 0.00000328 atom 25 type 1 force = 0.00001921 -0.00000389 -0.00002309 atom 26 type 1 force = -0.00000873 -0.00001008 0.00000552 atom 27 type 1 force = -0.00001408 0.00000361 -0.00000074 atom 28 type 1 force = -0.00000132 -0.00000049 -0.00001298 atom 29 type 1 force = -0.00000662 0.00000053 0.00001224 atom 30 type 1 force = 0.00001923 -0.00000639 0.00000412 atom 31 type 1 force = -0.00001869 -0.00001392 0.00001045 atom 32 type 1 force = -0.00000234 -0.00000459 0.00000835 atom 33 type 1 force = 0.00000499 -0.00000181 0.00000478 atom 34 type 1 force = 0.00000037 -0.00000339 0.00003045 atom 35 type 1 force = -0.00001380 0.00000268 0.00000731 atom 36 type 1 force = 0.00001127 -0.00000980 0.00001047 atom 37 type 1 force = -0.00000069 -0.00000135 0.00000214 atom 38 type 1 force = -0.00000580 0.00000219 -0.00000718 atom 39 type 1 force = -0.00000348 -0.00000390 0.00000383 atom 40 type 1 force = -0.00000328 0.00001220 0.00000236 atom 41 type 1 force = -0.00000027 0.00000654 0.00000155 atom 42 type 1 force = -0.00001419 -0.00000120 -0.00000602 atom 43 type 1 force = 0.00000483 0.00000458 -0.00000901 atom 44 type 1 force = -0.00000472 -0.00000286 -0.00000288 atom 45 type 1 force = -0.00000652 0.00000789 0.00000212 atom 46 type 1 force = -0.00001722 0.00002029 -0.00001393 atom 47 type 1 force = 0.00000363 -0.00000278 -0.00000155 atom 48 type 1 force = 0.00001992 0.00001208 -0.00000952 atom 49 type 1 force = -0.00000057 0.00000791 -0.00000522 atom 50 type 1 force = -0.00000409 0.00000048 -0.00000502 atom 51 type 1 force = 0.00000095 -0.00000328 -0.00000353 atom 52 type 1 force = -0.00000601 0.00000292 0.00001991 atom 53 type 1 force = -0.00000285 0.00000413 -0.00000065 atom 54 type 1 force = 0.00000561 -0.00000530 -0.00000566 atom 55 type 1 force = -0.00000292 -0.00000178 0.00000755 atom 56 type 1 force = -0.00000819 0.00000419 0.00000642 atom 57 type 1 force = 0.00001052 -0.00001406 0.00000509 atom 58 type 1 force = 0.00000314 -0.00000999 0.00000813 atom 59 type 1 force = -0.00000450 -0.00000210 0.00000553 atom 60 type 1 force = 0.00000287 -0.00000669 0.00000069 atom 61 type 1 force = 0.00000264 0.00000403 0.00000516 atom 62 type 1 force = 0.00000385 -0.00001181 -0.00000071 atom 63 type 1 force = -0.00000765 0.00001068 0.00000149 atom 64 type 1 force = -0.00001628 0.00000815 -0.00000764 atom 65 type 1 force = 0.00000735 -0.00000719 0.00003556 Total force = 0.000151 Total SCF correction = 0.000018 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -3040.9025903564 Ry new trust radius = 0.0000742126 bohr new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (angstrom) Si -0.0644288409 -0.0241659413 -0.0991251008 Si 1.3151503352 1.3394995849 1.1834122276 Si 2.6584336551 2.6982800394 -0.1319645517 Si 3.9814075277 4.0119993146 1.2890781440 Si 2.5994072326 0.0401584713 2.5790452009 Si 3.9526261595 1.3048919909 4.0448047717 Si 0.0172231187 2.6523447121 2.5785406490 Si 1.3275832578 3.9771053147 4.0454598469 Si 5.3433458969 0.0273765957 0.1217706262 Si 6.6677896131 1.3254436230 1.4942366988 Si 7.9665046997 2.6502260548 0.1217709639 Si 9.3116965286 4.0125446287 1.3534427850 Si 8.0232348884 -0.0293166225 2.8084462539 Si 9.3493832982 1.3442076063 4.0381171516 Si 5.2751997390 2.7185764744 2.5827164695 Si 6.6896862983 4.0419684811 4.0451853237 Si -0.0051554617 5.3781796292 0.1325935412 Si 1.3251905000 6.6684466412 1.5241627381 Si 2.6155607860 7.9988196979 0.1325222701 Si 3.9847818445 9.3345620925 1.3534728045 Si 2.7288902258 5.2647657741 2.8148695449 Si 4.0162817210 6.6659492034 4.0457814417 Si -0.0479055091 8.0421558250 2.7907234894 Si 1.3197650566 9.3719668113 4.0380273779 Si 5.2948871284 5.3355273509 -0.1315556738 Si 6.6535886111 6.6782530546 1.1837610197 Si 8.0176920279 8.0577062740 -0.0992046978 Si 9.3199473492 9.3300993427 1.3420338997 Si 7.9541290602 5.3945243094 2.5787987620 Si 9.2756838293 6.6780696725 4.0378699233 Si 5.3415517516 7.9766691160 2.5786808527 Si 6.6534464914 9.2970261556 4.0380947098 Si 0.0104382943 0.0383755207 5.5052674072 Si 1.3152444123 1.3265944095 6.9184057725 Si 2.5613997264 2.6624243171 5.5280642180 Si 2.6921556357 -0.0355591641 8.1777853650 Si 4.0169178713 1.3330656262 9.4084329851 Si -0.0495970472 2.7181544205 8.1645350822 Si 1.3032131705 4.0538142785 9.4284760996 Si 5.2906086088 -0.0328054586 5.2725078601 Si 6.6420327790 1.3513654192 6.5382992763 Si 8.0259218362 2.7028975801 5.2722720547 Si 9.3163561839 4.0054359912 6.7175352700 Si 7.9543760246 0.0399503708 7.9567639527 Si 9.2847989404 1.3397562612 9.4171441058 Si 5.3671171035 2.6262105253 7.9732107794 Si 6.6603883747 3.9764680929 9.4083333555 Si -0.0459390103 5.3065120211 5.2678235986 Si 1.3153643262 6.6780807143 6.5552437042 Si 2.6882317676 8.0398716459 5.2678892539 Si 3.9920728815 9.3298275493 6.7183935948 Si 2.5728934965 5.4207658698 8.0229276736 Si 3.9408730309 6.6907072095 9.4281802686 Si 0.0182131964 7.9754215050 7.9566691719 Si 1.3181007096 9.2954940874 9.4290838691 Si 5.3307540641 5.4321858616 5.5282254612 Si 6.6668795521 6.6779783855 6.9179893639 Si 7.9556507039 7.9830368973 5.5050932844 Si 9.3217965958 9.3286022901 6.7316453302 Si 8.0291826081 5.3010626226 8.1777314351 Si 9.3510496615 6.6794124243 9.4291534492 Si 5.2763585882 8.0434763674 8.1646589996 Si 6.6579526089 9.3623551735 9.4171193449 Si 3.9685843712 4.0242845329 6.9765822750 Si 4.6105357673 3.3834302764 4.7529982271 Writing output data file ./calcforces_QE/step0000/initialization/initial_bassin/relax//results/files.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.001686 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 76.4 secs Self-consistent Calculation iteration # 1 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.30E-13, avg # of iterations = 4.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 82.4 secs total energy = -3040.90259080 Ry Harris-Foulkes estimate = -3040.90259071 Ry estimated scf accuracy < 3.4E-09 Ry iteration # 2 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.29E-12, avg # of iterations = 4.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 87.2 secs total energy = -3040.90259081 Ry Harris-Foulkes estimate = -3040.90259082 Ry estimated scf accuracy < 0.00000003 Ry iteration # 3 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.29E-12, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 91.8 secs total energy = -3040.90259081 Ry Harris-Foulkes estimate = -3040.90259081 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 4 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.58E-13, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 96.2 secs total energy = -3040.90259081 Ry Harris-Foulkes estimate = -3040.90259081 Ry estimated scf accuracy < 2.8E-10 Ry iteration # 5 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.09E-13, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 100.2 secs total energy = -3040.90259081 Ry Harris-Foulkes estimate = -3040.90259081 Ry estimated scf accuracy < 1.0E-10 Ry iteration # 6 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 104.5 secs End of self-consistent calculation