Program PWSCF v.6.4.1 starts on 18Feb2022 at 16:26:49 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 16 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 16 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card ION_DYNAMICS="BFGS", ignored Warning: card / ignored 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 C.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Found symmetry operation: I + ( 0.0000 0.3333 0.0000) This is a supercell, fractional translations are disabled Message from routine setup: DEPRECATED: symmetry with ibrav=0, use correct ibrav instead Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 435 435 113 59699 59699 8053 Max 436 436 114 59710 59710 8064 Sum 6961 6961 1813 955273 955273 128925 bravais-lattice index = 0 lattice parameter (alat) = 13.9388 a.u. unit-cell volume = 4769.5188 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 1 number of electrons = 72.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 130.0000 Ry charge density cutoff = 520.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 13.938849 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) = ( 1.000000 -0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.033589 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( -0.000000 -0.000000 0.491741 ) PseudoPot. # 1 for C read from file: ./C.pbe-mt_fhi.UPF MD5 check sum: e90676e360d65248580884789dafaf8e Pseudo is Norm-conserving, Zval = 4.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 461 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) 8 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0833333 0.0481125 1.0167946 ) 2 C tau( 2) = ( -0.0833333 0.3367877 1.0167946 ) 3 C tau( 3) = ( -0.2500000 0.6254628 1.0167946 ) 4 C tau( 4) = ( 0.4166667 0.0481125 1.0167946 ) 5 C tau( 5) = ( 0.2500000 0.3367877 1.0167946 ) 6 C tau( 6) = ( 0.0833333 0.6254628 1.0167946 ) 7 C tau( 7) = ( 0.7500000 0.0481125 1.0167946 ) 8 C tau( 8) = ( 0.5833333 0.3367877 1.0167946 ) 9 C tau( 9) = ( 0.4166667 0.6254628 1.0167946 ) 10 C tau( 10) = ( 0.0833333 0.2405626 1.0167946 ) 11 C tau( 11) = ( -0.0833333 0.5292377 1.0167946 ) 12 C tau( 12) = ( -0.2500000 0.8179129 1.0167946 ) 13 C tau( 13) = ( 0.4166667 0.2405626 1.0167946 ) 14 C tau( 14) = ( 0.2500000 0.5292377 1.0167946 ) 15 C tau( 15) = ( 0.0833333 0.8179129 1.0167946 ) 16 C tau( 16) = ( 0.7500000 0.2405626 1.0167946 ) 17 C tau( 17) = ( 0.5833333 0.5292377 1.0167946 ) 18 C tau( 18) = ( 0.4166667 0.8179129 1.0167946 ) number of k points= 43 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0962250 0.0000000), wk = 0.0555556 k( 3) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.4811252 0.0000000), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0833333 0.1443376 0.0000000), wk = 0.0555556 k( 9) = ( 0.0833333 0.2405626 0.0000000), wk = 0.0555556 k( 10) = ( 0.0833333 0.3367877 0.0000000), wk = 0.0555556 k( 11) = ( 0.0833333 0.4330127 0.0000000), wk = 0.0555556 k( 12) = ( 0.0833333 0.5292377 0.0000000), wk = 0.0555556 k( 13) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3849002 0.0000000), wk = 0.0555556 k( 15) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0555556 k( 16) = ( 0.1666667 0.5773503 0.0000000), wk = 0.0555556 k( 17) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0555556 k( 18) = ( 0.2500000 0.5292377 0.0000000), wk = 0.0555556 k( 19) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0277778 k( 20) = ( -0.0833333 -0.0481125 0.0000000), wk = 0.0277778 k( 21) = ( -0.1666667 -0.0962250 0.0000000), wk = 0.0277778 k( 22) = ( -0.2500000 -0.1443376 0.0000000), wk = 0.0277778 k( 23) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0277778 k( 24) = ( -0.4166667 -0.2405626 0.0000000), wk = 0.0277778 k( 25) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0138889 k( 26) = ( -0.0833333 0.1443376 0.0000000), wk = 0.0277778 k( 27) = ( -0.1666667 -0.1924501 0.0000000), wk = 0.0555556 k( 28) = ( -0.0833333 0.2405626 0.0000000), wk = 0.0555556 k( 29) = ( -0.2500000 -0.2405626 0.0000000), wk = 0.0555556 k( 30) = ( -0.0833333 0.3367877 0.0000000), wk = 0.0555556 k( 31) = ( -0.3333333 -0.2886751 0.0000000), wk = 0.0555556 k( 32) = ( -0.0833333 0.4330127 0.0000000), wk = 0.0555556 k( 33) = ( -0.4166667 -0.3367877 0.0000000), wk = 0.0555556 k( 34) = ( -0.0833333 0.5292377 0.0000000), wk = 0.0555556 k( 35) = ( -0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 36) = ( -0.2500000 -0.3367877 0.0000000), wk = 0.0555556 k( 37) = ( -0.1666667 0.3849002 0.0000000), wk = 0.0555556 k( 38) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.0555556 k( 39) = ( -0.1666667 0.4811252 0.0000000), wk = 0.0555556 k( 40) = ( -0.4166667 -0.4330127 0.0000000), wk = 0.0277778 k( 41) = ( -0.2500000 0.4330127 0.0000000), wk = 0.0277778 k( 42) = ( -0.3333333 -0.4811252 0.0000000), wk = 0.0555556 k( 43) = ( -0.2500000 0.5292377 0.0000000), wk = 0.0555556 Dense grid: 955273 G-vectors FFT dimensions: ( 108, 108, 216) Estimated max dynamical RAM per process > 308.01 MB Estimated total dynamical RAM > 4.81 GB Initial potential from superposition of free atoms starting charge 71.99924, renormalised to 72.00000 negative rho (up, down): 8.381E-04 0.000E+00 Starting wfcs are 288 randomized atomic wfcs total cpu time spent up to now is 2095.5 secs Self-consistent Calculation iteration # 1 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 2.280E-04 0.000E+00 total cpu time spent up to now is 2726.1 secs total energy = -205.11950050 Ry Harris-Foulkes estimate = -206.19591707 Ry estimated scf accuracy < 1.84087702 Ry iteration # 2 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 2.0 negative rho (up, down): 6.439E-05 0.000E+00 total cpu time spent up to now is 3257.6 secs total energy = -205.39403871 Ry Harris-Foulkes estimate = -205.39309046 Ry estimated scf accuracy < 0.02120349 Ry iteration # 3 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 2.2 negative rho (up, down): 1.283E-06 0.000E+00 total cpu time spent up to now is 3711.7 secs total energy = -205.39657996 Ry Harris-Foulkes estimate = -205.39623090 Ry estimated scf accuracy < 0.00158936 Ry iteration # 4 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 3.0 negative rho (up, down): 1.893E-08 0.000E+00 total cpu time spent up to now is 4143.8 secs total energy = -205.39674525 Ry Harris-Foulkes estimate = -205.39674263 Ry estimated scf accuracy < 0.00000678 Ry iteration # 5 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.41E-09, avg # of iterations = 4.9 total cpu time spent up to now is 4852.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (119521 PWs) bands (ev): -21.2650 -18.6641 -18.6636 -18.6630 -18.6627 -18.6623 -18.6621 -14.3004 -14.2999 -14.2993 -14.2988 -12.3381 -12.3379 -11.3598 -11.3597 -11.3597 -11.3596 -11.3593 -11.3593 -9.3728 -7.5593 -7.5589 -7.5589 -7.5589 -7.5581 -7.5580 -6.3662 -6.3657 -6.3649 -6.3646 -6.3642 -6.3641 -4.8117 -4.8117 -1.7195 -1.7189 k = 0.0000 0.0962 0.0000 (119433 PWs) bands (ev): -21.2466 -19.0715 -18.8582 -18.8578 -18.4339 -18.4334 -18.2229 -14.6620 -14.6614 -14.0260 -14.0255 -12.2139 -12.2138 -12.0784 -11.7137 -11.7135 -10.9903 -10.9902 -10.6299 -9.3509 -7.7490 -7.7176 -7.7171 -7.5116 -7.5111 -7.3389 -6.8187 -6.5797 -6.5790 -6.1146 -6.1140 -5.8907 -4.8865 -4.8518 -2.1712 -2.1705 k = 0.0000 0.1925 0.0000 (119380 PWs) bands (ev): -21.1915 -19.4472 -19.0185 -19.0180 -18.1710 -18.1705 -17.7534 -15.0817 -15.0811 -13.8297 -13.8293 -12.7806 -12.0475 -12.0474 -11.8836 -11.8836 -10.6129 -10.6127 -9.8955 -9.2853 -7.9839 -7.9834 -7.9074 -7.5685 -7.5679 -7.2444 -7.0928 -6.7567 -6.7560 -5.8293 -5.8287 -5.4080 -5.1057 -4.9681 -2.6263 -2.6256 k = 0.0000 0.2887 0.0000 (119368 PWs) bands (ev): -21.0997 -19.7891 -19.1435 -19.1431 -17.8754 -17.8749 -17.2585 -15.5242 -15.5236 -13.6682 -13.6679 -13.4592 -12.3578 -12.3577 -11.4277 -11.4276 -10.2388 -10.2387 -9.1761 -9.1636 -8.3451 -8.3447 -8.0323 -7.7105 -7.7100 -7.6373 -6.8953 -6.8946 -6.8243 -5.5113 -5.5106 -5.4549 -5.1503 -4.9378 -3.0804 -3.0797 k = 0.0000 0.3849 0.0000 (119380 PWs) bands (ev): -20.9713 -20.0965 -19.2330 -19.2326 -17.5483 -17.5478 -16.7475 -15.9667 -15.9662 -14.1028 -13.5075 -13.5072 -12.6422 -12.6420 -10.9075 -10.9073 -9.8895 -9.8895 -9.0236 -8.7833 -8.7830 -8.4427 -8.1223 -7.9941 -7.9055 -7.9049 -6.9948 -6.9941 -6.5385 -5.9143 -5.3838 -5.1628 -5.1621 -4.5170 -3.5285 -3.5278 k = 0.0000 0.4811 0.0000 (119398 PWs) bands (ev): -20.8065 -20.3688 -19.2868 -19.2863 -17.1912 -17.1907 -16.3966 -16.3961 -16.2554 -14.6750 -13.3300 -13.3298 -12.8992 -12.8990 -10.3603 -10.3600 -9.6107 -9.6107 -9.2785 -9.2781 -8.8284 -8.3126 -8.1767 -8.0969 -8.0962 -7.7432 -7.0546 -7.0540 -6.4622 -6.2420 -5.6531 -4.7867 -4.7860 -4.2080 -3.9654 -3.9647 k = 0.0000-0.5774 0.0000 (119450 PWs) bands (ev): -20.6057 -20.6055 -19.3047 -19.3043 -16.8063 -16.8062 -16.8058 -16.8057 -15.9768 -14.9804 -13.1283 -13.1282 -13.1281 -13.1279 -9.8106 -9.8106 -9.8103 -9.8102 -9.4943 -9.4942 -8.5913 -8.5910 -8.1949 -8.1851 -8.1844 -7.0780 -7.0778 -7.0746 -7.0740 -5.9435 -5.9433 -4.3863 -4.3863 -4.3856 -4.3856 -4.0908 k = 0.0833 0.1443 0.0000 (119367 PWs) bands (ev): -21.2099 -19.2503 -19.2500 -18.6103 -18.6102 -17.9789 -17.9786 -15.0775 -14.8098 -14.0908 -13.6998 -12.4236 -12.4234 -12.0493 -11.9328 -11.3347 -11.3347 -10.2596 -10.2595 -9.3071 -7.8924 -7.8924 -7.7913 -7.7910 -7.2772 -7.2771 -7.0198 -7.0196 -6.3031 -6.3030 -5.6340 -5.6338 -5.0316 -4.9319 -2.5662 -2.4353 k = 0.0833 0.2406 0.0000 (119398 PWs) bands (ev): -21.1364 -19.6090 -19.3935 -18.7520 -18.3288 -17.7020 -17.4960 -15.5428 -15.1114 -14.0941 -13.4072 -13.1138 -12.7448 -11.7287 -11.6592 -11.4940 -10.9505 -9.8884 -9.5281 -9.2197 -8.1655 -8.1436 -8.0346 -7.9533 -7.4294 -7.3176 -7.1816 -7.0181 -6.4556 -5.9912 -5.3462 -5.3108 -5.1540 -5.0862 -3.0344 -2.7898 k = 0.0833 0.3368 0.0000 (119400 PWs) bands (ev): -21.0263 -19.9336 -19.5013 -18.8587 -18.0146 -17.3941 -16.9914 -16.0079 -15.4950 -14.0237 -13.7762 -13.1659 -13.0392 -11.9612 -11.2871 -10.9853 -10.5763 -9.5321 -9.0889 -8.8040 -8.6164 -8.4900 -8.1766 -8.1423 -7.8045 -7.4388 -7.3036 -6.7386 -6.5708 -5.7089 -5.6456 -5.3003 -5.0303 -4.7022 -3.5107 -3.1721 k = 0.0833 0.4330 0.0000 (119375 PWs) bands (ev): -20.8797 -20.2234 -19.5733 -18.9300 -17.6687 -17.0567 -16.4820 -16.4588 -15.9019 -14.3917 -13.9013 -13.3042 -12.9477 -12.2395 -10.7722 -10.4498 -10.2432 -9.2208 -9.1232 -8.9151 -8.9136 -8.4172 -8.2147 -8.1423 -8.0968 -7.6009 -7.3852 -6.6480 -6.4444 -6.2063 -5.5580 -5.2685 -4.6894 -4.3273 -3.9790 -3.5624 k = 0.0833 0.5292 0.0000 (119359 PWs) bands (ev): -20.6969 -20.4780 -19.6093 -18.9657 -17.2927 -16.8884 -16.6924 -16.3053 -16.0485 -14.8786 -13.7377 -13.5378 -12.7283 -12.4944 -10.2224 -10.0219 -9.9129 -9.6654 -9.3945 -9.0184 -8.6988 -8.5948 -8.4409 -8.2511 -7.7312 -7.4261 -7.4183 -6.7825 -6.6867 -6.1430 -5.8436 -4.8627 -4.4315 -4.3277 -4.1042 -3.9500 k = 0.1667 0.2887 0.0000 (119421 PWs) bands (ev): -21.0446 -19.7352 -19.7350 -18.4522 -18.4522 -17.2081 -17.2078 -16.0221 -15.2289 -14.3054 -13.4197 -13.4195 -13.0126 -11.4533 -11.2700 -11.2699 -11.0108 -9.1694 -9.1693 -9.1107 -8.4141 -8.4138 -8.2696 -8.2695 -7.5741 -7.5739 -7.0430 -7.0430 -6.1189 -6.1188 -5.6303 -5.2811 -4.8754 -4.8752 -3.5055 -3.0270 k = 0.1667 0.3849 0.0000 (119385 PWs) bands (ev): -20.9163 -20.0422 -19.8254 -18.5406 -18.1196 -16.8915 -16.6981 -16.4905 -15.4838 -14.3590 -14.0601 -13.6945 -12.6785 -11.5701 -11.0575 -10.9009 -10.4941 -8.9585 -8.9287 -8.8403 -8.6939 -8.5997 -8.4650 -8.3603 -7.9304 -7.6777 -7.1421 -6.7491 -6.2108 -6.0527 -5.7481 -5.5333 -4.5763 -4.4531 -3.9872 -3.3102 k = 0.1667 0.4811 0.0000 (119365 PWs) bands (ev): -20.7517 -20.3143 -19.8796 -18.5938 -17.7554 -16.9383 -16.5502 -16.2074 -15.8253 -14.6298 -14.2845 -13.9346 -12.3909 -11.8526 -10.6003 -10.5703 -9.9740 -9.4756 -9.0072 -8.9459 -8.7635 -8.5832 -8.4150 -8.2484 -7.7866 -7.7400 -7.2655 -6.5641 -6.4418 -6.2663 -5.8218 -5.3459 -4.4603 -4.2625 -4.1421 -3.6196 k = 0.1667 0.5774 0.0000 (119402 PWs) bands (ev): -20.5510 -20.5508 -19.8977 -18.6115 -17.3610 -17.3609 -16.1906 -16.1905 -15.9300 -14.9336 -14.1349 -14.1347 -12.1226 -12.1223 -10.4723 -10.0318 -10.0316 -9.4719 -9.4718 -9.0586 -8.5267 -8.5264 -8.4779 -8.4333 -7.7609 -7.3271 -7.1479 -7.1477 -6.2849 -6.1294 -6.1291 -4.9153 -4.9152 -4.0239 -3.9407 -3.9407 k = 0.2500 0.4330 0.0000 (119365 PWs) bands (ev): -20.7700 -20.1148 -20.1146 -18.1899 -18.1898 -16.9550 -16.3848 -16.3845 -15.5557 -14.5766 -14.3043 -14.3042 -12.2417 -11.2162 -11.2162 -10.7234 -9.9943 -9.2378 -9.2375 -8.7851 -8.6734 -8.6733 -8.1751 -8.1750 -8.0147 -8.0144 -6.8246 -6.8246 -6.4782 -5.8273 -5.8173 -5.8172 -4.4702 -4.1978 -4.1976 -3.4906 k = 0.2500 0.5292 0.0000 (119405 PWs) bands (ev): -20.5874 -20.3688 -20.1510 -18.2250 -17.8075 -17.3952 -16.0636 -15.9541 -15.7655 -14.7866 -14.6079 -14.4964 -11.8652 -11.5317 -10.9761 -10.2880 -9.7801 -9.5106 -9.4575 -9.0635 -8.7102 -8.5695 -8.3123 -8.0567 -7.9909 -7.5501 -6.9802 -6.9034 -6.4923 -6.1548 -5.8520 -5.3929 -4.9420 -3.9711 -3.9451 -3.7057 k = 0.3333 0.5774 0.0000 (119349 PWs) bands (ev): -20.3873 -20.3869 -20.3869 -17.8250 -17.8249 -17.8248 -15.7896 -15.7896 -15.7894 -14.7958 -14.7957 -14.7957 -11.3923 -11.3923 -11.3921 -9.9149 -9.9146 -9.9145 -9.0823 -9.0822 -9.0822 -8.3338 -8.3335 -8.3334 -7.4552 -7.4552 -7.4551 -6.5258 -6.5258 -6.5256 -5.4088 -5.4088 -5.4086 -3.8235 -3.8235 -3.8234 k =-0.0833-0.0481 0.0000 (119433 PWs) bands (ev): -21.2466 -19.0715 -18.8588 -18.8572 -18.4344 -18.4329 -18.2229 -14.6624 -14.6610 -14.0261 -14.0254 -12.2140 -12.2137 -12.0784 -11.7138 -11.7134 -10.9905 -10.9900 -10.6299 -9.3509 -7.7489 -7.7178 -7.7169 -7.5118 -7.5110 -7.3389 -6.8187 -6.5802 -6.5786 -6.1151 -6.1135 -5.8907 -4.8865 -4.8517 -2.1716 -2.1701 k =-0.1667-0.0962 0.0000 (119380 PWs) bands (ev): -21.1915 -19.4472 -19.0190 -19.0175 -18.1715 -18.1700 -17.7534 -15.0822 -15.0807 -13.8296 -13.8293 -12.7806 -12.0476 -12.0472 -11.8839 -11.8833 -10.6130 -10.6126 -9.8955 -9.2853 -7.9841 -7.9832 -7.9074 -7.5686 -7.5679 -7.2444 -7.0928 -6.7571 -6.7556 -5.8298 -5.8282 -5.4080 -5.1057 -4.9681 -2.6267 -2.6252 k =-0.2500-0.1443 0.0000 (119368 PWs) bands (ev): -21.0997 -19.7891 -19.1441 -19.1425 -17.8759 -17.8744 -17.2585 -15.5247 -15.5231 -13.6681 -13.6681 -13.4592 -12.3579 -12.3576 -11.4280 -11.4272 -10.2390 -10.2385 -9.1761 -9.1636 -8.3454 -8.3444 -8.0323 -7.7106 -7.7099 -7.6373 -6.8957 -6.8942 -6.8243 -5.5117 -5.5102 -5.4549 -5.1503 -4.9378 -3.0808 -3.0793 k =-0.3333-0.1925 0.0000 (119380 PWs) bands (ev): -20.9713 -20.0965 -19.2336 -19.2320 -17.5488 -17.5473 -16.7475 -15.9672 -15.9656 -14.1028 -13.5074 -13.5073 -12.6423 -12.6419 -10.9079 -10.9070 -9.8898 -9.8892 -9.0236 -8.7837 -8.7826 -8.4427 -8.1223 -7.9941 -7.9056 -7.9049 -6.9952 -6.9937 -6.5385 -5.9143 -5.3838 -5.1633 -5.1617 -4.5170 -3.5289 -3.5274 k =-0.4167-0.2406 0.0000 (119398 PWs) bands (ev): -20.8065 -20.3688 -19.2873 -19.2858 -17.1917 -17.1902 -16.3971 -16.3955 -16.2554 -14.6750 -13.3300 -13.3298 -12.8993 -12.8989 -10.3606 -10.3596 -9.6110 -9.6103 -9.2788 -9.2778 -8.8284 -8.3126 -8.1767 -8.0970 -8.0962 -7.7432 -7.0551 -7.0536 -6.4622 -6.2420 -5.6531 -4.7872 -4.7856 -4.2080 -3.9659 -3.9643 k = 0.5000 0.2887 0.0000 (119450 PWs) bands (ev): -20.6057 -20.6055 -19.3053 -19.3037 -16.8068 -16.8068 -16.8053 -16.8052 -15.9768 -14.9804 -13.1284 -13.1281 -13.1280 -13.1279 -9.8111 -9.8108 -9.8100 -9.8098 -9.4946 -9.4938 -8.5912 -8.5910 -8.1949 -8.1853 -8.1843 -7.0780 -7.0778 -7.0751 -7.0735 -5.9435 -5.9433 -4.3868 -4.3867 -4.3853 -4.3851 -4.0908 k =-0.0833 0.1443 0.0000 (119367 PWs) bands (ev): -21.2099 -19.2503 -19.2500 -18.6102 -18.6102 -17.9788 -17.9786 -15.0775 -14.8098 -14.0908 -13.6997 -12.4235 -12.4235 -12.0493 -11.9328 -11.3347 -11.3347 -10.2596 -10.2595 -9.3071 -7.8924 -7.8924 -7.7913 -7.7910 -7.2772 -7.2771 -7.0198 -7.0196 -6.3031 -6.3030 -5.6340 -5.6338 -5.0316 -4.9319 -2.5662 -2.4353 k =-0.1667-0.1925 0.0000 (119398 PWs) bands (ev): -21.1364 -19.6090 -19.3935 -18.7520 -18.3288 -17.7020 -17.4960 -15.5428 -15.1114 -14.0941 -13.4072 -13.1139 -12.7448 -11.7287 -11.6592 -11.4940 -10.9505 -9.8884 -9.5282 -9.2197 -8.1655 -8.1436 -8.0345 -7.9533 -7.4294 -7.3177 -7.1816 -7.0180 -6.4556 -5.9912 -5.3462 -5.3108 -5.1540 -5.0861 -3.0344 -2.7898 k =-0.0833 0.2406 0.0000 (119398 PWs) bands (ev): -21.1364 -19.6090 -19.3935 -18.7520 -18.3288 -17.7020 -17.4960 -15.5428 -15.1114 -14.0941 -13.4071 -13.1138 -12.7448 -11.7287 -11.6592 -11.4940 -10.9505 -9.8884 -9.5281 -9.2197 -8.1655 -8.1436 -8.0345 -7.9533 -7.4294 -7.3176 -7.1816 -7.0181 -6.4556 -5.9912 -5.3462 -5.3108 -5.1540 -5.0862 -3.0344 -2.7898 k =-0.2500-0.2406 0.0000 (119400 PWs) bands (ev): -21.0263 -19.9336 -19.5013 -18.8587 -18.0146 -17.3941 -16.9914 -16.0079 -15.4950 -14.0237 -13.7762 -13.1659 -13.0392 -11.9612 -11.2871 -10.9853 -10.5763 -9.5321 -9.0889 -8.8041 -8.6164 -8.4900 -8.1766 -8.1423 -7.8045 -7.4388 -7.3036 -6.7385 -6.5708 -5.7089 -5.6456 -5.3003 -5.0303 -4.7022 -3.5107 -3.1721 k =-0.0833 0.3368 0.0000 (119400 PWs) bands (ev): -21.0263 -19.9336 -19.5013 -18.8587 -18.0146 -17.3941 -16.9914 -16.0079 -15.4950 -14.0237 -13.7762 -13.1659 -13.0391 -11.9612 -11.2871 -10.9853 -10.5763 -9.5321 -9.0889 -8.8040 -8.6164 -8.4900 -8.1766 -8.1423 -7.8045 -7.4388 -7.3036 -6.7386 -6.5708 -5.7089 -5.6456 -5.3003 -5.0303 -4.7022 -3.5107 -3.1721 k =-0.3333-0.2887 0.0000 (119375 PWs) bands (ev): -20.8797 -20.2234 -19.5733 -18.9300 -17.6687 -17.0567 -16.4820 -16.4588 -15.9019 -14.3917 -13.9013 -13.3042 -12.9477 -12.2395 -10.7722 -10.4498 -10.2431 -9.2207 -9.1232 -8.9151 -8.9136 -8.4172 -8.2147 -8.1423 -8.0969 -7.6009 -7.3852 -6.6480 -6.4444 -6.2063 -5.5580 -5.2685 -4.6894 -4.3273 -3.9790 -3.5624 k =-0.0833 0.4330 0.0000 (119375 PWs) bands (ev): -20.8797 -20.2234 -19.5733 -18.9300 -17.6687 -17.0567 -16.4820 -16.4588 -15.9019 -14.3917 -13.9013 -13.3042 -12.9477 -12.2395 -10.7722 -10.4498 -10.2432 -9.2207 -9.1232 -8.9151 -8.9136 -8.4172 -8.2147 -8.1423 -8.0968 -7.6009 -7.3852 -6.6480 -6.4444 -6.2063 -5.5581 -5.2685 -4.6894 -4.3273 -3.9790 -3.5624 k =-0.4167-0.3368 0.0000 (119359 PWs) bands (ev): -20.6969 -20.4780 -19.6093 -18.9657 -17.2927 -16.8884 -16.6924 -16.3053 -16.0485 -14.8786 -13.7377 -13.5378 -12.7283 -12.4944 -10.2224 -10.0219 -9.9129 -9.6654 -9.3945 -9.0184 -8.6988 -8.5949 -8.4409 -8.2511 -7.7312 -7.4261 -7.4183 -6.7825 -6.6867 -6.1429 -5.8436 -4.8627 -4.4315 -4.3277 -4.1042 -3.9500 k =-0.0833 0.5292 0.0000 (119359 PWs) bands (ev): -20.6969 -20.4780 -19.6093 -18.9657 -17.2927 -16.8884 -16.6924 -16.3053 -16.0485 -14.8786 -13.7377 -13.5378 -12.7283 -12.4944 -10.2224 -10.0219 -9.9129 -9.6654 -9.3945 -9.0184 -8.6988 -8.5948 -8.4409 -8.2511 -7.7312 -7.4261 -7.4183 -6.7825 -6.6867 -6.1429 -5.8436 -4.8627 -4.4315 -4.3277 -4.1042 -3.9500 k =-0.1667 0.2887 0.0000 (119421 PWs) bands (ev): -21.0446 -19.7352 -19.7350 -18.4522 -18.4522 -17.2080 -17.2078 -16.0221 -15.2288 -14.3055 -13.4196 -13.4196 -13.0126 -11.4533 -11.2700 -11.2699 -11.0108 -9.1694 -9.1694 -9.1107 -8.4140 -8.4138 -8.2696 -8.2695 -7.5741 -7.5739 -7.0431 -7.0430 -6.1189 -6.1188 -5.6303 -5.2811 -4.8754 -4.8752 -3.5055 -3.0270 k =-0.2500-0.3368 0.0000 (119385 PWs) bands (ev): -20.9163 -20.0422 -19.8254 -18.5406 -18.1196 -16.8915 -16.6981 -16.4905 -15.4838 -14.3590 -14.0601 -13.6944 -12.6785 -11.5701 -11.0575 -10.9009 -10.4941 -8.9585 -8.9287 -8.8403 -8.6939 -8.5998 -8.4650 -8.3603 -7.9304 -7.6777 -7.1421 -6.7490 -6.2108 -6.0527 -5.7481 -5.5333 -4.5763 -4.4531 -3.9872 -3.3102 k =-0.1667 0.3849 0.0000 (119385 PWs) bands (ev): -20.9163 -20.0422 -19.8254 -18.5406 -18.1196 -16.8915 -16.6981 -16.4905 -15.4838 -14.3591 -14.0601 -13.6944 -12.6784 -11.5701 -11.0575 -10.9009 -10.4941 -8.9585 -8.9287 -8.8403 -8.6939 -8.5998 -8.4650 -8.3603 -7.9304 -7.6777 -7.1421 -6.7490 -6.2108 -6.0527 -5.7481 -5.5333 -4.5763 -4.4531 -3.9872 -3.3102 k =-0.3333-0.3849 0.0000 (119365 PWs) bands (ev): -20.7517 -20.3143 -19.8796 -18.5938 -17.7554 -16.9383 -16.5502 -16.2074 -15.8253 -14.6298 -14.2845 -13.9346 -12.3909 -11.8526 -10.6003 -10.5703 -9.9740 -9.4756 -9.0072 -8.9459 -8.7635 -8.5832 -8.4150 -8.2484 -7.7867 -7.7400 -7.2655 -6.5641 -6.4418 -6.2663 -5.8218 -5.3459 -4.4603 -4.2625 -4.1421 -3.6196 k =-0.1667 0.4811 0.0000 (119365 PWs) bands (ev): -20.7517 -20.3143 -19.8796 -18.5938 -17.7554 -16.9383 -16.5502 -16.2074 -15.8253 -14.6298 -14.2845 -13.9346 -12.3909 -11.8526 -10.6003 -10.5703 -9.9740 -9.4756 -9.0072 -8.9459 -8.7635 -8.5832 -8.4150 -8.2484 -7.7866 -7.7400 -7.2655 -6.5641 -6.4418 -6.2663 -5.8219 -5.3459 -4.4603 -4.2625 -4.1421 -3.6196 k =-0.4167-0.4330 0.0000 (119402 PWs) bands (ev): -20.5510 -20.5508 -19.8977 -18.6115 -17.3610 -17.3609 -16.1906 -16.1905 -15.9300 -14.9336 -14.1349 -14.1347 -12.1226 -12.1223 -10.4723 -10.0317 -10.0316 -9.4719 -9.4718 -9.0586 -8.5267 -8.5264 -8.4779 -8.4333 -7.7609 -7.3271 -7.1479 -7.1477 -6.2849 -6.1293 -6.1291 -4.9153 -4.9152 -4.0238 -3.9407 -3.9407 k =-0.2500 0.4330 0.0000 (119365 PWs) bands (ev): -20.7700 -20.1148 -20.1146 -18.1899 -18.1898 -16.9550 -16.3847 -16.3845 -15.5556 -14.5766 -14.3042 -14.3042 -12.2417 -11.2162 -11.2162 -10.7234 -9.9943 -9.2377 -9.2375 -8.7851 -8.6734 -8.6733 -8.1751 -8.1751 -8.0146 -8.0144 -6.8246 -6.8246 -6.4782 -5.8274 -5.8173 -5.8172 -4.4702 -4.1978 -4.1976 -3.4906 k =-0.3333-0.4811 0.0000 (119405 PWs) bands (ev): -20.5874 -20.3688 -20.1510 -18.2250 -17.8075 -17.3952 -16.0636 -15.9540 -15.7655 -14.7866 -14.6079 -14.4964 -11.8652 -11.5317 -10.9761 -10.2880 -9.7801 -9.5106 -9.4575 -9.0635 -8.7102 -8.5695 -8.3123 -8.0567 -7.9909 -7.5502 -6.9802 -6.9034 -6.4923 -6.1548 -5.8520 -5.3929 -4.9420 -3.9711 -3.9451 -3.7057 k =-0.2500 0.5292 0.0000 (119405 PWs) bands (ev): -20.5874 -20.3688 -20.1510 -18.2250 -17.8075 -17.3952 -16.0636 -15.9541 -15.7655 -14.7866 -14.6079 -14.4964 -11.8652 -11.5317 -10.9761 -10.2880 -9.7801 -9.5106 -9.4575 -9.0635 -8.7102 -8.5695 -8.3123 -8.0567 -7.9909 -7.5501 -6.9802 -6.9034 -6.4923 -6.1548 -5.8520 -5.3929 -4.9420 -3.9711 -3.9451 -3.7057 highest occupied level (ev): -1.7189 ! total energy = -205.39676576 Ry Harris-Foulkes estimate = -205.39676565 Ry estimated scf accuracy < 0.00000028 Ry The total energy is the sum of the following terms: one-electron contribution = -1424.61719557 Ry hartree contribution = 724.65928993 Ry xc contribution = -63.20802372 Ry ewald contribution = 557.76916360 Ry convergence has been achieved in 5 iterations init_run : 2068.46s CPU 2095.37s WALL ( 1 calls) electrons : 2712.21s CPU 2756.78s WALL ( 1 calls) Called by init_run: wfcinit : 2065.93s CPU 2092.67s WALL ( 1 calls) potinit : 1.11s CPU 1.18s WALL ( 1 calls) hinit0 : 0.60s CPU 0.63s WALL ( 1 calls) Called by electrons: c_bands : 2472.70s CPU 2513.35s WALL ( 5 calls) sum_band : 236.49s CPU 240.28s WALL ( 5 calls) v_of_rho : 3.02s CPU 3.13s WALL ( 6 calls) mix_rho : 0.44s CPU 0.50s WALL ( 5 calls) Called by c_bands: init_us_2 : 20.28s CPU 20.66s WALL ( 473 calls) cegterg : 2447.21s CPU 2487.44s WALL ( 215 calls) Called by sum_band: Called by *egterg: h_psi : 3295.70s CPU 3348.67s WALL ( 866 calls) g_psi : 0.91s CPU 0.93s WALL ( 608 calls) cdiaghg : 8.14s CPU 8.21s WALL ( 823 calls) Called by h_psi: h_psi:pot : 3287.35s CPU 3331.06s WALL ( 866 calls) h_psi:calbec : 708.01s CPU 712.16s WALL ( 866 calls) vloc_psi : 1759.53s CPU 1794.61s WALL ( 866 calls) add_vuspsi : 819.77s CPU 824.26s WALL ( 866 calls) General routines calbec : 708.00s CPU 712.15s WALL ( 866 calls) fft : 2.56s CPU 2.66s WALL ( 59 calls) ffts : 0.24s CPU 0.25s WALL ( 5 calls) fftw : 1701.38s CPU 1736.47s WALL ( 77174 calls) Parallel routines fft_scatt_xy : 186.31s CPU 188.54s WALL ( 77238 calls) fft_scatt_yz : 712.03s CPU 738.04s WALL ( 77238 calls) PWSCF : 1h19m CPU 1h20m WALL This run was terminated on: 17:47:41 18Feb2022 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=