Program PWSCF v.6.5 starts on 18Aug2020 at 10:10:16 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-02, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.28E-09, avg # of iterations = 3.0 negative rho (up, down): 3.204E-04 0.000E+00 total cpu time spent up to now is 8.7 secs total energy = -3040.90966816 Ry Harris-Foulkes estimate = -3040.92907782 Ry estimated scf accuracy < 0.00004354 Ry iteration # 2 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 4.0 negative rho (up, down): 3.220E-04 0.000E+00 total cpu time spent up to now is 13.9 secs total energy = -3040.90800680 Ry Harris-Foulkes estimate = -3040.90977432 Ry estimated scf accuracy < 0.00015478 Ry iteration # 3 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.0 negative rho (up, down): 3.226E-04 0.000E+00 total cpu time spent up to now is 18.0 secs total energy = -3040.90687344 Ry Harris-Foulkes estimate = -3040.90803329 Ry estimated scf accuracy < 0.00002615 Ry iteration # 4 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 3.0 negative rho (up, down): 3.228E-04 0.000E+00 total cpu time spent up to now is 21.9 secs total energy = -3040.90608663 Ry Harris-Foulkes estimate = -3040.90687790 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 25.8 secs total energy = -3040.90545882 Ry Harris-Foulkes estimate = -3040.90608718 Ry estimated scf accuracy < 0.00000536 Ry iteration # 6 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 1.0 negative rho (up, down): 3.231E-04 0.000E+00 total cpu time spent up to now is 29.4 secs total energy = -3040.90503946 Ry Harris-Foulkes estimate = -3040.90545895 Ry estimated scf accuracy < 0.00000375 Ry iteration # 7 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 1.0 negative rho (up, down): 3.232E-04 0.000E+00 total cpu time spent up to now is 32.9 secs total energy = -3040.90466049 Ry Harris-Foulkes estimate = -3040.90503950 Ry estimated scf accuracy < 0.00000271 Ry iteration # 8 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 1.0 negative rho (up, down): 3.232E-04 0.000E+00 total cpu time spent up to now is 36.5 secs total energy = -3040.90442299 Ry Harris-Foulkes estimate = -3040.90466052 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 40.1 secs total energy = -3040.90424686 Ry Harris-Foulkes estimate = -3040.90442300 Ry estimated scf accuracy < 0.00000146 Ry iteration # 10 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.61E-10, avg # of iterations = 1.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 43.6 secs total energy = -3040.90257672 Ry Harris-Foulkes estimate = -3040.90424686 Ry estimated scf accuracy < 0.00000118 Ry iteration # 11 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.54E-10, avg # of iterations = 2.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 47.7 secs total energy = -3040.90258708 Ry Harris-Foulkes estimate = -3040.90257702 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.92E-12, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 52.0 secs total energy = -3040.90258571 Ry Harris-Foulkes estimate = -3040.90258709 Ry estimated scf accuracy < 1.5E-09 Ry iteration # 13 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.72E-13, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 56.1 secs total energy = -3040.90258934 Ry Harris-Foulkes estimate = -3040.90258571 Ry estimated scf accuracy < 4.7E-10 Ry iteration # 14 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.79E-13, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 60.2 secs total energy = -3040.90259038 Ry Harris-Foulkes estimate = -3040.90258934 Ry estimated scf accuracy < 8.7E-10 Ry iteration # 15 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.79E-13, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 64.1 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 = -3040.90259038 Ry estimated scf accuracy < 7.1E-11 Ry total all-electron energy = -37708.383814 Ry The total energy is the sum of the following terms: one-electron contribution = 201.38705079 Ry hartree contribution = 35.69676650 Ry xc contribution = -409.15506545 Ry ewald contribution = -555.68474524 Ry one-center paw contrib. = -2313.14659694 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 = -0.00000783 0.00001631 -0.00000539 atom 2 type 1 force = 0.00001005 0.00000192 -0.00000283 atom 3 type 1 force = -0.00000055 -0.00000081 -0.00001493 atom 4 type 1 force = 0.00000420 0.00000816 -0.00007364 atom 5 type 1 force = 0.00000391 0.00000996 0.00000575 atom 6 type 1 force = 0.00001277 0.00001879 -0.00000401 atom 7 type 1 force = 0.00000588 0.00001787 0.00000289 atom 8 type 1 force = 0.00000685 -0.00000592 -0.00000282 atom 9 type 1 force = -0.00000938 0.00001643 0.00000805 atom 10 type 1 force = 0.00000500 -0.00000550 0.00002050 atom 11 type 1 force = 0.00000327 -0.00000155 0.00000398 atom 12 type 1 force = -0.00000146 0.00000311 -0.00000957 atom 13 type 1 force = 0.00002902 -0.00003555 0.00000592 atom 14 type 1 force = 0.00000283 0.00000684 -0.00000472 atom 15 type 1 force = -0.00000026 0.00000834 -0.00000174 atom 16 type 1 force = -0.00001657 -0.00000565 0.00000053 atom 17 type 1 force = 0.00000250 0.00000018 0.00000187 atom 18 type 1 force = 0.00000140 -0.00000850 0.00000571 atom 19 type 1 force = -0.00000507 -0.00000041 -0.00000179 atom 20 type 1 force = -0.00000497 -0.00000781 0.00000340 atom 21 type 1 force = 0.00000331 -0.00001263 -0.00000450 atom 22 type 1 force = -0.00000060 -0.00000497 0.00000228 atom 23 type 1 force = 0.00000672 0.00000151 -0.00002427 atom 24 type 1 force = 0.00000342 -0.00000660 0.00000330 atom 25 type 1 force = 0.00001923 -0.00000390 -0.00002312 atom 26 type 1 force = -0.00000873 -0.00001009 0.00000552 atom 27 type 1 force = -0.00001409 0.00000362 -0.00000074 atom 28 type 1 force = -0.00000131 -0.00000050 -0.00001299 atom 29 type 1 force = -0.00000664 0.00000055 0.00001224 atom 30 type 1 force = 0.00001922 -0.00000638 0.00000412 atom 31 type 1 force = -0.00001869 -0.00001394 0.00001043 atom 32 type 1 force = -0.00000233 -0.00000458 0.00000835 atom 33 type 1 force = 0.00000498 -0.00000182 0.00000479 atom 34 type 1 force = 0.00000037 -0.00000340 0.00003047 atom 35 type 1 force = -0.00001379 0.00000268 0.00000727 atom 36 type 1 force = 0.00001128 -0.00000979 0.00001048 atom 37 type 1 force = -0.00000069 -0.00000134 0.00000216 atom 38 type 1 force = -0.00000581 0.00000218 -0.00000715 atom 39 type 1 force = -0.00000348 -0.00000390 0.00000385 atom 40 type 1 force = -0.00000327 0.00001220 0.00000236 atom 41 type 1 force = -0.00000026 0.00000652 0.00000154 atom 42 type 1 force = -0.00001419 -0.00000120 -0.00000602 atom 43 type 1 force = 0.00000484 0.00000457 -0.00000901 atom 44 type 1 force = -0.00000471 -0.00000287 -0.00000289 atom 45 type 1 force = -0.00000650 0.00000789 0.00000211 atom 46 type 1 force = -0.00001722 0.00002029 -0.00001392 atom 47 type 1 force = 0.00000363 -0.00000279 -0.00000154 atom 48 type 1 force = 0.00001991 0.00001210 -0.00000951 atom 49 type 1 force = -0.00000058 0.00000792 -0.00000522 atom 50 type 1 force = -0.00000409 0.00000050 -0.00000498 atom 51 type 1 force = 0.00000095 -0.00000328 -0.00000352 atom 52 type 1 force = -0.00000601 0.00000294 0.00001994 atom 53 type 1 force = -0.00000285 0.00000414 -0.00000062 atom 54 type 1 force = 0.00000561 -0.00000530 -0.00000565 atom 55 type 1 force = -0.00000293 -0.00000178 0.00000756 atom 56 type 1 force = -0.00000818 0.00000419 0.00000638 atom 57 type 1 force = 0.00001053 -0.00001405 0.00000512 atom 58 type 1 force = 0.00000315 -0.00000998 0.00000813 atom 59 type 1 force = -0.00000451 -0.00000208 0.00000553 atom 60 type 1 force = 0.00000286 -0.00000669 0.00000070 atom 61 type 1 force = 0.00000264 0.00000403 0.00000516 atom 62 type 1 force = 0.00000385 -0.00001181 -0.00000070 atom 63 type 1 force = -0.00000766 0.00001067 0.00000150 atom 64 type 1 force = -0.00001629 0.00000816 -0.00000762 atom 65 type 1 force = 0.00000735 -0.00000720 0.00003554 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 = 0.0000742101 bohr new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (angstrom) Si -0.0644288354 -0.0241659402 -0.0991251111 Si 1.3151503382 1.3394995888 1.1834122182 Si 2.6584336521 2.6982800316 -0.1319645467 Si 3.9814075193 4.0119993004 1.2890781433 Si 2.5994072492 0.0401584785 2.5790451961 Si 3.9526261629 1.3048919909 4.0448047600 Si 0.0172231307 2.6523447187 2.5785406540 Si 1.3275832643 3.9771053122 4.0454598330 Si 5.3433458957 0.0273765981 0.1217706315 Si 6.6677895997 1.3254436177 1.4942366952 Si 7.9665046992 2.6502260497 0.1217709650 Si 9.3116965267 4.0125446332 1.3534427869 Si 8.0232348737 -0.0293166295 2.8084462552 Si 9.3493832962 1.3442076013 4.0381171494 Si 5.2751997271 2.7185764706 2.5827164698 Si 6.6896862966 4.0419684833 4.0451853147 Si -0.0051554488 5.3781796246 0.1325935458 Si 1.3251905050 6.6684466341 1.5241627354 Si 2.6155607873 7.9988197015 0.1325222619 Si 3.9847818491 9.3345620971 1.3534728002 Si 2.7288902348 5.2647657640 2.8148695377 Si 4.0162817288 6.6659492062 4.0457814131 Si -0.0479055203 8.0421558218 2.7907234877 Si 1.3197650537 9.3719668177 4.0380273912 Si 5.2948871379 5.3355273454 -0.1315556876 Si 6.6535886124 6.6782530526 1.1837610216 Si 8.0176920216 8.0577062799 -0.0992046982 Si 9.3199473511 9.3300993378 1.3420338934 Si 7.9541290509 5.3945243193 2.5787987593 Si 9.2756838247 6.6780696760 4.0378699227 Si 5.3415517496 7.9766691073 2.5786808429 Si 6.6534464962 9.2970261597 4.0380947102 Si 0.0104382880 0.0383755127 5.5052674121 Si 1.3152444099 1.3265944038 6.9184057817 Si 2.5613997285 2.6624243179 5.5280641986 Si 2.6921556399 -0.0355591638 8.1777853748 Si 4.0169178691 1.3330656328 9.4084329951 Si -0.0495970489 2.7181544151 8.1645350966 Si 1.3032131698 4.0538142808 9.4284761129 Si 5.2906086123 -0.0328054618 5.2725078578 Si 6.6420327809 1.3513654116 6.5382992725 Si 8.0259218356 2.7028975809 5.2722720553 Si 9.3163561871 4.0054359862 6.7175352674 Si 7.9543760285 0.0399503657 7.9567639474 Si 9.2847989479 1.3397562627 9.4171441003 Si 5.3671171051 2.6262105242 7.9732107853 Si 6.6603883742 3.9764680876 9.4083333631 Si -0.0459390174 5.3065120277 5.2678235997 Si 1.3153643211 6.6780807173 6.5552437036 Si 2.6882317679 8.0398716578 5.2678892701 Si 3.9920728820 9.3298275515 6.7183935960 Si 2.5728934925 5.4207658797 8.0229276858 Si 3.9408730312 6.6907072154 9.4281802855 Si 0.0182132000 7.9754215069 7.9566691768 Si 1.3181007052 9.2954940893 9.4290838747 Si 5.3307540709 5.4321858646 5.5282254435 Si 6.6668795565 6.6779783901 6.9179893777 Si 7.9556507059 7.9830369038 5.5050932830 Si 9.3217965859 9.3286023008 6.7316453312 Si 8.0291826016 5.3010626257 8.1777314446 Si 9.3510496617 6.6794124239 9.4291534499 Si 5.2763585912 8.0434763682 8.1646590061 Si 6.6579526058 9.3623551675 9.4171193461 Si 3.9685843674 4.0242845364 6.9765822904 Si 4.6105357660 3.3834302692 4.7529982155 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 70.0 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 = 6.06E-13, avg # of iterations = 4.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 75.8 secs total energy = -3040.90259080 Ry Harris-Foulkes estimate = -3040.90259071 Ry estimated scf accuracy < 3.3E-09 Ry iteration # 2 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.28E-12, avg # of iterations = 4.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 80.5 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 = 1.28E-12, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 84.9 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 = 4.51E-13, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 89.1 secs total energy = -3040.90259081 Ry Harris-Foulkes estimate = -3040.90259081 Ry estimated scf accuracy < 2.9E-10 Ry iteration # 5 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.10E-13, avg # of iterations = 3.0 negative rho (up, down): 3.235E-04 0.000E+00 total cpu time spent up to now is 93.1 secs total energy = -3040.90259081 Ry Harris-Foulkes estimate = -3040.90259081 Ry estimated scf accuracy < 1.1E-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 97.4 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 2.8927 2.9069 2.9110 2.9273 2.9373 2.9733 3.0056 3.0288 3.0395 3.0537 3.0617 3.0676 3.0924 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 5.0210 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 6.6292 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 9.7496 the Fermi energy is 7.3360 ev ! total energy = -3040.90259081 Ry Harris-Foulkes estimate = -3040.90259081 Ry estimated scf accuracy < 6.1E-11 Ry total all-electron energy = -37708.383814 Ry The total energy is the sum of the following terms: one-electron contribution = 201.38698657 Ry hartree contribution = 35.69679815 Ry xc contribution = -409.15506540 Ry ewald contribution = -555.68471330 Ry one-center paw contrib. = -2313.14659684 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 6 iterations remove atomic charge density from scf rho