Program PWSCF v.6.5 starts on 18Aug2020 at 10:29:44 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 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= PBE ( 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-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 > 56.38 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): 3.288E-04 0.000E+00 Starting wfcs from file total cpu time spent up to now is 0.7 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 = 3.15E-13, avg # of iterations = 3.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 2.8 secs total energy = -745.96936268 Ry Harris-Foulkes estimate = -745.96936269 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 2 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.35E-13, avg # of iterations = 4.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 5.1 secs total energy = -745.96936268 Ry Harris-Foulkes estimate = -745.96936269 Ry estimated scf accuracy < 9.5E-09 Ry iteration # 3 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.35E-13, avg # of iterations = 3.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 6.9 secs total energy = -745.96936268 Ry Harris-Foulkes estimate = -745.96936269 Ry estimated scf accuracy < 4.6E-10 Ry iteration # 4 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.78E-13, avg # of iterations = 3.0 negative rho (up, down): 3.288E-04 0.000E+00 total cpu time spent up to now is 8.4 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 = -745.96936268 Ry estimated scf accuracy < 2.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 183.18871449 Ry hartree contribution = 35.68422957 Ry xc contribution = -409.15756150 Ry ewald contribution = -555.68474524 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 4 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 = -0.00000980 -0.00001320 0.00001816 atom 2 type 1 force = 0.00001490 -0.00000997 -0.00001463 atom 3 type 1 force = 0.00002873 0.00000353 0.00001106 atom 4 type 1 force = -0.00005085 0.00006127 -0.00012865 atom 5 type 1 force = -0.00000991 0.00003224 0.00004381 atom 6 type 1 force = -0.00007779 -0.00002484 -0.00007540 atom 7 type 1 force = 0.00002838 -0.00000326 0.00004195 atom 8 type 1 force = -0.00000191 -0.00005819 -0.00001852 atom 9 type 1 force = 0.00001443 0.00004778 -0.00001423 atom 10 type 1 force = 0.00003392 -0.00003880 0.00001785 atom 11 type 1 force = -0.00002814 -0.00002956 -0.00002264 atom 12 type 1 force = -0.00001715 0.00000837 -0.00000307 atom 13 type 1 force = 0.00005041 -0.00005740 -0.00001475 atom 14 type 1 force = 0.00006868 0.00001361 -0.00000892 atom 15 type 1 force = 0.00002526 -0.00001586 0.00001585 atom 16 type 1 force = 0.00002834 0.00008381 -0.00007550 atom 17 type 1 force = 0.00002985 0.00002720 -0.00001485 atom 18 type 1 force = 0.00002635 -0.00003229 0.00002619 atom 19 type 1 force = -0.00003413 -0.00002676 -0.00001837 atom 20 type 1 force = -0.00000765 0.00000049 0.00000858 atom 21 type 1 force = 0.00000038 -0.00001139 -0.00006077 atom 22 type 1 force = 0.00005224 0.00000386 -0.00001954 atom 23 type 1 force = -0.00000580 0.00001974 -0.00004470 atom 24 type 1 force = -0.00000193 0.00005343 0.00000061 atom 25 type 1 force = 0.00001534 -0.00003600 0.00000132 atom 26 type 1 force = -0.00000143 -0.00001120 -0.00000665 atom 27 type 1 force = 0.00001212 0.00000367 0.00002534 atom 28 type 1 force = -0.00000528 0.00000592 -0.00001820 atom 29 type 1 force = -0.00003223 0.00001858 0.00004774 atom 30 type 1 force = -0.00003976 -0.00000126 0.00000390 atom 31 type 1 force = -0.00000299 -0.00003754 0.00004319 atom 32 type 1 force = -0.00000454 -0.00006829 0.00000762 atom 33 type 1 force = 0.00002600 0.00002317 -0.00002194 atom 34 type 1 force = 0.00001133 -0.00000721 0.00003450 atom 35 type 1 force = -0.00005926 -0.00004418 0.00005304 atom 36 type 1 force = 0.00000720 -0.00003530 -0.00000845 atom 37 type 1 force = 0.00006744 0.00000951 0.00001909 atom 38 type 1 force = -0.00001679 0.00002414 -0.00002402 atom 39 type 1 force = -0.00001656 0.00005769 -0.00001240 atom 40 type 1 force = -0.00000737 -0.00001660 0.00004699 atom 41 type 1 force = 0.00001959 -0.00001343 -0.00000436 atom 42 type 1 force = 0.00001294 0.00000370 0.00003533 atom 43 type 1 force = -0.00000623 0.00001788 -0.00001830 atom 44 type 1 force = -0.00003165 0.00003119 0.00001046 atom 45 type 1 force = -0.00006833 0.00002568 -0.00001246 atom 46 type 1 force = 0.00006274 -0.00006237 0.00004640 atom 47 type 1 force = -0.00000424 -0.00006821 0.00001322 atom 48 type 1 force = 0.00000288 -0.00001292 0.00002388 atom 49 type 1 force = 0.00001692 -0.00001417 -0.00002643 atom 50 type 1 force = 0.00001983 0.00001980 0.00002964 atom 51 type 1 force = -0.00000711 0.00000803 -0.00000644 atom 52 type 1 force = -0.00006240 0.00005571 0.00003921 atom 53 type 1 force = -0.00006186 0.00001682 -0.00001607 atom 54 type 1 force = 0.00002973 -0.00003072 0.00004923 atom 55 type 1 force = -0.00000930 -0.00005021 0.00000168 atom 56 type 1 force = 0.00004011 0.00005035 0.00004665 atom 57 type 1 force = 0.00002109 -0.00002102 0.00000444 atom 58 type 1 force = -0.00002355 -0.00002902 -0.00001770 atom 59 type 1 force = -0.00001648 0.00000931 0.00000542 atom 60 type 1 force = 0.00003200 -0.00001126 -0.00001869 atom 61 type 1 force = 0.00005309 0.00001126 -0.00000418 atom 62 type 1 force = -0.00001276 -0.00000121 -0.00001952 atom 63 type 1 force = -0.00002655 0.00007025 -0.00001906 atom 64 type 1 force = -0.00008134 0.00006714 -0.00003447 atom 65 type 1 force = -0.00000917 0.00000851 0.00005155 Total force = 0.000475 Total SCF correction = 0.000015 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -745.9693626836 Ry new trust radius = 0.0001512979 bohr new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (angstrom) Si -0.0644298771 -0.0241815567 -0.0991126482 Si 1.3151529008 1.3394933005 1.1834059723 Si 2.6584491452 2.6982823314 -0.1319507901 Si 3.9813783883 4.0120274036 1.2890490314 Si 2.5993999394 0.0401702679 2.5790653337 Si 3.9525782420 1.3048689038 4.0447669807 Si 0.0172350411 2.6523335409 2.5785613226 Si 1.3275786295 3.9770776527 4.0454515218 Si 5.3433584972 0.0273931911 0.1217588410 Si 6.6678049033 1.3254259969 1.4942352943 Si 7.9664880776 2.6502112284 0.1217568801 Si 9.3116882259 4.0125474137 1.3534462268 Si 8.0232461959 -0.0293281876 2.8084353150 Si 9.3494181467 1.3442111816 4.0381149237 Si 5.2752132312 2.7185636675 2.5827257757 Si 6.6897100586 4.0420158195 4.0451450804 Si -0.0051409771 5.3781939190 0.1325847030 Si 1.3252037057 6.6684340411 1.5241735699 Si 2.6155454076 7.9988057573 0.1325134914 Si 3.9847804273 9.3345664877 1.3534755426 Si 2.7288886880 5.2647664185 2.8148397623 Si 4.0163096921 6.6659538761 4.0457698641 Si -0.0479121477 8.0421654668 2.7907126800 Si 1.3197622224 9.3719985863 4.0380259640 Si 5.2948850838 5.3355103616 -0.1315427551 Si 6.6535924757 6.6782524647 1.1837545792 Si 8.0177058934 8.0577063071 -0.0991908942 Si 9.3199452502 9.3301027357 1.3420311392 Si 7.9541155079 5.3945338567 2.5788175464 Si 9.2756526139 6.6780723848 4.0378698059 Si 5.3415600583 7.9766566154 2.5786981787 Si 6.6534453271 9.2969924460 4.0380943253 Si 0.0104494094 0.0383887397 5.5052532699 Si 1.3152502112 1.3265923838 6.9184079170 Si 2.5613756697 2.6623995186 5.5280884167 Si 2.6921534780 -0.0355726608 8.1777753572 Si 4.0169539231 1.3330713732 9.4084419571 Si -0.0496028599 2.7181660389 8.1645261704 Si 1.3032062480 4.0538468706 9.4284675135 Si 5.2906064453 -0.0328207025 5.2725314744 Si 6.6420432890 1.3513548509 6.5382961456 Si 8.0259361940 2.7029001719 5.2722939379 Si 9.3163503307 4.0054430336 6.7175303545 Si 7.9543617753 0.0399683929 7.9567710155 Si 9.2847662319 1.3397656717 9.4171363920 Si 5.3671594181 2.6261667842 7.9732427069 Si 6.6603842089 3.9764334678 9.4083411699 Si -0.0459480283 5.3064987895 5.2678412708 Si 1.3153735802 6.6780690296 6.5552324810 Si 2.6882444250 8.0398818694 5.2679075919 Si 3.9920686185 9.3298335328 6.7183920528 Si 2.5728636520 5.4207938090 8.0229378872 Si 3.9408418068 6.6907139207 9.4281721128 Si 0.0182259629 7.9754080541 7.9566982134 Si 1.3180973347 9.2954684617 9.4290807595 Si 5.3307796206 5.4322102909 5.5282467536 Si 6.6668851427 6.6779747063 6.9179890185 Si 7.9556365759 7.9830268301 5.5050796123 Si 9.3217902523 9.3286083321 6.7316452712 Si 8.0291980204 5.3010602064 8.1777211796 Si 9.3510763599 6.6794162487 9.4291485078 Si 5.2763498012 8.0434819772 8.1646490423 Si 6.6579426086 9.3623867001 9.4171084692 Si 3.9685499444 4.0243157472 6.9765680809 Si 4.6105270287 3.3834385832 4.7530066861 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): 3.289E-04 0.000E+00 total cpu time spent up to now is 9.3 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 = 3.54E-12, avg # of iterations = 4.0 negative rho (up, down): 3.290E-04 0.000E+00 total cpu time spent up to now is 12.8 secs total energy = -745.96936320 Ry Harris-Foulkes estimate = -745.96936320 Ry estimated scf accuracy < 0.00000002 Ry iteration # 2 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.02E-12, avg # of iterations = 3.0 negative rho (up, down): 3.290E-04 0.000E+00 total cpu time spent up to now is 14.4 secs total energy = -745.96936319 Ry Harris-Foulkes estimate = -745.96936322 Ry estimated scf accuracy < 0.00000007 Ry iteration # 3 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.02E-12, avg # of iterations = 4.0 negative rho (up, down): 3.291E-04 0.000E+00 total cpu time spent up to now is 16.1 secs total energy = -745.96936320 Ry Harris-Foulkes estimate = -745.96936320 Ry estimated scf accuracy < 0.00000002 Ry iteration # 4 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.04E-12, avg # of iterations = 3.0 negative rho (up, down): 3.291E-04 0.000E+00 total cpu time spent up to now is 17.4 secs total energy = -745.96936320 Ry Harris-Foulkes estimate = -745.96936320 Ry estimated scf accuracy < 2.2E-09 Ry iteration # 5 ecut= 7.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.40E-13, avg # of iterations = 2.0 negative rho (up, down): 3.291E-04 0.000E+00 total cpu time spent up to now is 18.7 secs total energy = -745.96936320 Ry Harris-Foulkes estimate = -745.96936320 Ry estimated scf accuracy < 3.6E-10 Ry