Program PWSCF v.6.7MaX starts on 21Jul2021 at 19:45:13 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 Waiting for input... Reading input from standard input 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-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= HSE ( 1 4 12 4 0 0 0) EXX-fraction = 0.25 Any further DFT definition will be discarded Please, verify this is what you really want -------------------------------------------- Parameters for DFT-D3 Dispersion Correction: -------------------------------------------- Reference C6 values for interpolation: atom Coordination number C6 C 0.000 98.23 C 0.987 86.49 C 1.998 58.72 C 2.999 51.56 C 3.984 36.41 Values used: atom Coordination number R0_AB[au] C6 C8 C 3.322 2.750 48.13 1391.88 C 3.322 2.750 48.13 1391.88 Molecular C6 ( Ry / a.u.^6 ) = 192.50 Message from routine setup : BEWARE: nonlinear core correction is not consistent with hybrid XC Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used EXX: q-point mesh: 12 12 1 EXX: setup a grid of 144 q-points centered on each k-point (set verbosity='high' to see the list) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 83 37 13 7524 2243 455 Max 85 38 14 7535 2258 470 Sum 337 151 55 30123 9013 1859 bravais-lattice index = 4 lattice parameter (alat) = 4.6414 a.u. unit-cell volume = 528.8233 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 225.0000 Ry cutoff for Fock operator = 100.0000 Ry scf convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= HSE ( 1 4 12 4 0 0 0) EXX-fraction = 0.25 celldm(1)= 4.641356 celldm(2)= 0.000000 celldm(3)= 6.107243 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 6.107243 ) 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 0.163740 ) PseudoPot. # 1 for C read from file: ./C.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6fec8efd722f5d988670a8dc528584a2 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1.2 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000507 0.0000292 1.8278291 ) 2 C tau( 2) = ( 0.4965328 0.2866735 1.8278291 ) 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) = ( -0.0833333 0.2405626 0.0000000), wk = 0.0555556 k( 28) = ( 0.2500000 0.0481125 0.0000000), wk = 0.0555556 k( 29) = ( -0.0833333 0.3367877 0.0000000), wk = 0.0555556 k( 30) = ( 0.3333333 0.0962250 0.0000000), wk = 0.0555556 k( 31) = ( -0.0833333 0.4330127 0.0000000), wk = 0.0555556 k( 32) = ( 0.4166667 0.1443376 0.0000000), wk = 0.0555556 k( 33) = ( -0.0833333 0.5292377 0.0000000), wk = 0.0555556 k( 34) = ( 0.5000000 0.1924501 0.0000000), wk = 0.0555556 k( 35) = ( -0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 36) = ( -0.1666667 0.3849002 0.0000000), wk = 0.0555556 k( 37) = ( 0.4166667 0.0481125 0.0000000), wk = 0.0555556 k( 38) = ( -0.1666667 0.4811252 0.0000000), wk = 0.0555556 k( 39) = ( 0.5000000 0.0962250 0.0000000), wk = 0.0555556 k( 40) = ( 0.5833333 0.1443376 0.0000000), wk = 0.0277778 k( 41) = ( -0.2500000 0.4330127 0.0000000), wk = 0.0277778 k( 42) = ( -0.2500000 0.5292377 0.0000000), wk = 0.0555556 k( 43) = ( 0.5833333 0.0481125 0.0000000), wk = 0.0555556 Dense grid: 30123 G-vectors FFT dimensions: ( 24, 24, 135) Smooth grid: 9013 G-vectors FFT dimensions: ( 15, 15, 96) Estimated max dynamical RAM per process > 336.53 MB Estimated total dynamical RAM > 1.31 GB Check: negative core charge= -0.000019 Initial potential from superposition of free atoms starting charge 7.99992, renormalised to 8.00000 negative rho (up, down): 2.122E-04 0.000E+00 Starting wfcs are 8 randomized atomic wfcs + 24 random wfcs total cpu time spent up to now is 0.7 secs Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 negative rho (up, down): 4.293E-04 0.000E+00 total cpu time spent up to now is 2.9 secs total energy = -36.82035561 Ry estimated scf accuracy < 0.19870920 Ry iteration # 2 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.48E-03, avg # of iterations = 2.0 negative rho (up, down): 4.907E-04 0.000E+00 total cpu time spent up to now is 3.8 secs total energy = -36.85205558 Ry estimated scf accuracy < 0.00265908 Ry iteration # 3 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 5.4 negative rho (up, down): 5.426E-04 0.000E+00 total cpu time spent up to now is 5.1 secs total energy = -36.85219770 Ry estimated scf accuracy < 0.00019876 Ry iteration # 4 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.48E-06, avg # of iterations = 2.4 negative rho (up, down): 5.298E-04 0.000E+00 total cpu time spent up to now is 6.0 secs total energy = -36.85220128 Ry estimated scf accuracy < 0.00001852 Ry iteration # 5 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 1.0 negative rho (up, down): 5.305E-04 0.000E+00 total cpu time spent up to now is 6.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1125 PWs) bands (ev): -21.3925 -9.3618 -4.8541 -4.5579 1.2190 1.9818 2.1985 4.2227 5.0027 6.6059 6.9961 8.1834 9.3125 10.0378 11.0092 13.5648 15.0269 20.1513 20.9120 22.1911 26.6588 26.7497 27.3392 30.0555 30.1344 30.7104 31.8642 33.6398 33.6608 34.1040 34.1199 34.4624 k = 0.0000 0.0962 0.0000 ( 1133 PWs) bands (ev): -21.2266 -9.1697 -5.3622 -5.0580 1.4461 2.2095 2.4259 4.4468 5.2253 6.7376 7.6369 8.4011 9.4567 9.5401 11.3112 13.7661 15.2500 20.2693 21.4456 22.4106 24.8795 25.3987 27.4738 29.0583 29.8522 30.0446 30.3179 30.9173 31.3866 31.7406 32.0018 32.5141 k = 0.0000 0.1925 0.0000 ( 1131 PWs) bands (ev): -20.7300 -8.5822 -6.9919 -5.8995 2.1274 2.8924 3.1085 5.1181 5.8890 6.7405 7.9037 9.0606 9.4708 10.2134 12.2930 14.3548 15.9116 20.1936 22.4368 22.4836 23.1373 23.5659 24.5353 25.4305 25.4548 27.4591 28.1250 28.8667 29.3376 29.8813 30.0152 30.5833 k = 0.0000 0.2887 0.0000 ( 1112 PWs) bands (ev): -19.9071 -9.1193 -7.6160 -6.7922 3.2616 4.0211 4.2455 5.7218 6.2978 6.4234 7.0656 10.1397 11.3216 12.0568 13.6821 15.2236 16.9944 18.6004 19.9755 20.9001 20.9876 22.0377 22.4035 23.2863 24.0435 24.1451 25.4055 27.2047 27.7268 28.1125 28.6053 28.8410 k = 0.0000 0.3849 0.0000 ( 1114 PWs) bands (ev): -18.7738 -11.3587 -7.5254 -6.3418 3.3721 4.8422 5.6425 5.8148 6.1271 7.8131 8.6143 11.5991 12.8566 14.2613 14.9574 15.4406 16.4477 16.8158 17.7022 18.0753 18.4736 20.1927 20.2336 20.9292 23.1367 23.8423 25.0759 25.1345 26.5512 26.6691 27.4807 27.5247 k = 0.0000 0.4811 0.0000 ( 1104 PWs) bands (ev): -17.3609 -13.4870 -8.0023 -4.9043 1.2116 5.8415 6.8829 7.6669 7.8868 9.7801 10.6171 12.0877 12.7677 13.2678 13.4898 14.7958 14.8669 15.6743 17.0837 17.5712 18.6288 19.1757 20.1679 20.2577 21.3304 21.5993 24.9612 25.0517 25.8001 26.4442 26.5479 27.0535 k = 0.0000-0.5774 0.0000 ( 1114 PWs) bands (ev): -16.0991 -14.9992 -8.1642 -4.0640 0.1113 5.7595 9.2640 9.3803 10.0459 10.1761 10.3499 10.3922 11.9123 12.3482 12.9962 13.0610 14.8970 16.2603 16.9182 17.0881 18.6421 18.7434 20.0327 20.5291 21.6263 21.9858 23.6453 23.9770 25.5146 26.0174 26.4374 26.7743 k = 0.0833 0.1443 0.0000 ( 1135 PWs) bands (ev): -20.8958 -8.7770 -6.4943 -5.6689 1.9006 2.6652 2.8812 4.8956 5.6732 7.2436 8.2839 8.3832 8.8373 9.9918 12.0940 14.1604 15.6916 20.2587 22.2590 22.6079 22.9000 24.7422 26.6864 27.0047 27.7161 27.7647 27.8484 27.9520 27.9772 29.8512 30.3396 30.4255 k = 0.0833 0.2406 0.0000 ( 1114 PWs) bands (ev): -20.2362 -8.1546 -7.9962 -6.7466 2.8088 3.5742 3.7917 5.7823 6.5608 6.6179 7.3236 9.6993 9.9277 10.8860 13.7146 14.8610 16.5628 18.7939 21.9543 22.1099 22.7650 22.8978 23.5658 23.9494 24.2132 25.2243 25.9231 26.0282 26.3074 26.5908 28.1707 28.7713 k = 0.0833 0.3368 0.0000 ( 1108 PWs) bands (ev): -19.2578 -10.2296 -7.6698 -6.8684 4.1679 4.3759 4.9749 5.1555 6.9972 7.1344 7.9509 10.9490 12.0635 12.2690 15.2999 15.5136 17.4340 17.8279 18.3220 19.1674 19.2732 21.0376 21.8677 22.6561 23.3855 23.7816 24.2451 24.6763 24.7131 25.7562 26.4040 26.9289 k = 0.0833 0.4330 0.0000 ( 1115 PWs) bands (ev): -17.9820 -12.3783 -8.3176 -5.4806 2.1604 5.9674 6.6851 6.7545 6.9945 8.8814 9.7271 12.3920 13.1896 13.9475 14.2719 14.8681 15.7484 15.8255 17.5529 17.5555 19.0442 19.2846 19.6302 20.9961 22.4423 22.8090 23.0255 23.5741 23.8202 25.0599 25.4824 26.0547 k = 0.0833 0.5292 0.0000 ( 1121 PWs) bands (ev): -16.4908 -14.3395 -8.6543 -4.1655 0.3791 6.5150 8.2134 8.9748 9.2393 10.8220 10.8915 11.6220 11.9006 11.9627 13.1816 14.4455 14.5436 15.9827 16.2803 17.3613 18.5170 18.9109 20.5530 20.8133 21.7129 22.1067 22.1364 23.0906 23.3373 24.3091 24.7017 25.6397 k = 0.1667 0.2887 0.0000 ( 1118 PWs) bands (ev): -19.4220 -9.5433 -8.0858 -7.0474 3.9423 4.7053 4.8350 4.9295 6.8906 7.6858 8.6028 9.9476 10.7066 11.9898 14.9964 15.9276 17.3645 17.6225 20.4825 20.7347 20.8856 21.4559 21.6284 21.6850 22.8217 23.0087 23.7084 24.4286 24.5239 24.6385 25.8842 26.4449 k = 0.1667 0.3849 0.0000 ( 1114 PWs) bands (ev): -18.2996 -11.2416 -9.2049 -5.7783 2.8574 5.5229 6.2774 6.5192 8.3902 8.6793 9.2960 11.5101 11.8060 13.5164 14.1237 16.5300 17.4035 17.4344 18.2841 18.6298 19.0508 19.4975 19.6462 20.4079 20.5503 20.9399 22.2071 23.0976 23.6462 24.2169 24.6708 25.3517 k = 0.1667 0.4811 0.0000 ( 1116 PWs) bands (ev): -16.9072 -13.1616 -9.8074 -4.3393 0.9314 7.5359 8.2360 8.4418 8.5818 10.0915 11.2591 12.0204 12.2508 13.7754 14.0270 15.0477 15.0560 15.4784 16.5855 17.2417 18.6970 19.3226 19.6453 19.8325 20.2938 20.5597 20.7434 22.1500 22.2322 22.6199 24.0764 24.5431 k = 0.1667 0.5774 0.0000 ( 1122 PWs) bands (ev): -15.6734 -14.5953 -10.0028 -3.4574 -0.1099 8.3529 9.8647 9.8697 10.0171 10.8618 10.9989 11.0517 11.7351 13.0283 13.4981 13.6572 14.2383 16.2923 16.9304 17.4379 17.7507 18.5087 18.7291 19.4599 19.4725 21.2548 21.2570 22.2111 22.2738 22.3173 23.2095 24.4412 k = 0.2500 0.4330 0.0000 ( 1120 PWs) bands (ev): -17.0553 -12.3208 -10.6806 -4.4038 1.1890 7.3131 7.9635 8.3286 9.7545 10.7232 11.0617 11.1335 11.7307 14.6770 15.1697 15.7884 15.9359 16.3083 16.7202 16.8693 16.8820 18.4020 19.0306 19.2938 19.4590 20.3158 20.3566 21.6533 22.1297 23.0512 23.6422 24.1058 k = 0.2500 0.5292 0.0000 ( 1120 PWs) bands (ev): -15.6170 -13.7160 -11.4396 -3.0154 -0.3135 9.1648 9.4877 10.5494 10.6704 10.8592 11.6617 12.8126 13.0574 13.2055 13.5792 14.6133 15.4493 15.4881 16.0822 16.3614 16.4591 17.0207 17.2349 18.3684 19.0642 19.8054 19.8151 21.1488 21.7626 22.9226 23.0667 23.4836 k = 0.3333 0.5774 0.0000 ( 1098 PWs) bands (ev): -14.4199 -14.3225 -12.3397 -1.6995 -1.5653 8.9213 11.2238 11.3169 11.7472 12.8407 12.8648 12.9130 12.9189 12.9719 13.5072 14.2093 14.3134 15.0587 15.0652 15.0665 16.2485 16.4872 16.5417 17.7165 18.9207 18.9272 20.4971 20.5186 20.5758 21.4064 23.8111 24.1689 k = 0.0833 0.0481 0.0000 ( 1133 PWs) bands (ev): -21.2269 -9.1688 -5.4991 -4.9154 1.4462 2.2096 2.4260 4.4470 5.2260 7.0154 7.3265 8.4017 9.4446 9.5402 11.3322 13.7673 15.2498 20.2765 21.4519 22.4105 24.9199 25.4318 27.3954 29.0585 29.8677 30.0451 30.3198 30.9163 31.3884 31.7217 32.0017 32.5065 k = 0.1667 0.0962 0.0000 ( 1131 PWs) bands (ev): -20.7312 -8.5778 -7.1298 -5.7449 2.1275 2.8930 3.1087 5.1195 5.8927 6.9013 7.8671 9.0595 9.2201 10.2134 12.3440 14.3594 15.9103 20.2395 22.4718 22.4995 23.1476 23.5848 24.5244 25.4348 25.4424 27.4444 28.1210 28.8311 29.3391 29.8874 30.0168 30.5834 k = 0.2500 0.1443 0.0000 ( 1112 PWs) bands (ev): -19.9097 -9.2234 -7.6047 -6.6621 3.2617 4.0239 4.2457 5.6755 6.2809 6.5172 7.0694 10.1406 11.3219 11.8426 13.7289 15.2384 16.9906 18.6567 20.0020 20.9284 20.9975 22.0526 22.3995 23.3209 24.0337 24.1511 25.3742 27.1939 27.7289 28.1093 28.5959 28.8539 k = 0.3333 0.1925 0.0000 ( 1114 PWs) bands (ev): -18.7774 -11.4382 -7.4133 -6.3153 3.2911 4.8423 5.6387 5.8198 6.1861 7.8114 8.6137 11.6037 12.8577 14.2534 14.7621 15.4839 16.4560 16.8220 17.7597 18.0885 18.4616 20.2558 20.2578 20.9394 23.1400 23.9016 25.0715 25.0773 26.5566 26.6397 27.4812 27.5184 k = 0.4167 0.2406 0.0000 ( 1104 PWs) bands (ev): -17.3605 -13.5568 -7.8997 -4.8438 1.0881 5.8903 6.8819 7.6659 7.8861 9.7811 10.6162 12.0767 12.7827 13.2650 13.4977 14.7952 14.8819 15.6700 17.1198 17.3778 18.7109 19.1821 20.1590 20.2657 21.3459 21.7229 24.8948 25.0526 25.8104 26.4462 26.5368 27.0309 k =-0.5000-0.2887 0.0000 ( 1114 PWs) bands (ev): -16.0456 -15.1173 -8.0651 -3.9577 -0.0601 5.8039 9.2723 9.3657 10.0436 10.1811 10.3537 10.3839 11.9201 12.3546 13.0059 13.0433 14.9293 16.2683 16.9568 17.0504 18.5449 18.6737 20.0413 20.7745 21.6323 21.8708 23.6419 24.1006 25.5302 25.8975 26.3639 26.7800 k =-0.0833 0.1443 0.0000 ( 1135 PWs) bands (ev): -20.8949 -8.7799 -6.2979 -5.8750 1.9003 2.6649 2.8810 4.8949 5.6704 6.9556 8.4133 8.6376 8.8355 9.9919 12.0544 14.1555 15.6923 20.2188 22.2453 22.6000 22.8962 24.7344 26.6845 27.0057 27.7151 27.8061 27.8392 27.9531 27.9804 29.8085 30.3520 30.4235 k =-0.0833 0.2406 0.0000 ( 1114 PWs) bands (ev): -20.2347 -8.0725 -8.0012 -6.8357 2.8084 3.5737 3.7913 5.7823 6.5510 6.6532 7.1891 9.6953 10.1002 10.8865 13.7115 14.8469 16.5641 18.7632 21.9520 22.1286 22.7551 22.8952 23.5666 23.9404 24.1823 25.2315 25.9196 26.0232 26.3186 26.5995 28.1856 28.7714 k = 0.2500 0.0481 0.0000 ( 1114 PWs) bands (ev): -20.2370 -8.2292 -7.9925 -6.6609 2.8087 3.5749 3.7917 5.7862 6.5626 6.5900 7.4059 9.6988 9.8116 10.8847 13.7222 14.8644 16.5614 18.8216 21.9995 22.1134 22.7587 22.9081 23.5530 23.9577 24.1789 25.2405 25.9255 26.0292 26.3317 26.5760 28.1797 28.7759 k =-0.0833 0.3368 0.0000 ( 1108 PWs) bands (ev): -19.2559 -10.2021 -7.7014 -6.8757 4.1674 4.4095 4.9744 5.1547 6.9380 7.1312 7.9537 10.9412 12.0899 12.2794 15.2740 15.5521 17.4533 17.8320 18.3227 19.1599 19.2742 21.0103 21.8688 22.6850 23.3596 23.7722 24.2482 24.6790 24.7103 25.7581 26.4126 26.9131 k = 0.3333 0.0962 0.0000 ( 1108 PWs) bands (ev): -19.2598 -10.3073 -7.5704 -6.8560 4.1677 4.3391 4.9635 5.1553 7.0593 7.1315 7.9531 10.9497 11.9997 12.2336 15.3272 15.4651 17.4594 17.8284 18.3399 19.1650 19.3138 21.0191 21.9170 22.6907 23.3503 23.7803 24.2307 24.6757 24.7133 25.8004 26.4214 26.8861 k =-0.0833 0.4330 0.0000 ( 1115 PWs) bands (ev): -17.9802 -12.3700 -8.3282 -5.4901 2.1869 5.9645 6.6600 6.7522 6.9980 8.8763 9.7289 12.3778 13.1779 13.9497 14.2857 14.8649 15.7432 15.8258 17.5371 17.5781 19.0673 19.3189 19.6249 20.9677 22.4386 22.8024 23.0405 23.5600 23.8251 25.0927 25.4730 26.0597 k = 0.4167 0.1443 0.0000 ( 1115 PWs) bands (ev): -17.9838 -12.4473 -8.2216 -5.4471 2.0775 5.9663 6.7302 6.7525 7.0000 8.8802 9.7274 12.4027 13.1614 13.9417 14.3043 14.8559 15.7590 15.7626 17.5034 17.5511 19.0519 19.3694 19.6213 20.9819 22.4621 22.8711 23.0634 23.5590 23.8268 24.9933 25.4800 26.0593 k =-0.0833 0.5292 0.0000 ( 1121 PWs) bands (ev): -16.4898 -14.3378 -8.6572 -4.1722 0.3915 6.5067 8.2154 8.9707 9.2402 10.8196 10.8848 11.6283 11.9009 11.9632 13.1876 14.4406 14.5296 15.9861 16.2970 17.3480 18.4916 18.9104 20.5857 20.8816 21.6663 22.0950 22.1118 23.0869 23.3323 24.3555 24.7220 25.6338 k = 0.5000 0.1925 0.0000 ( 1121 PWs) bands (ev): -16.4759 -14.4194 -8.5607 -4.0811 0.2350 6.5618 8.2128 8.9740 9.2390 10.8143 10.8977 11.6322 11.9065 11.9515 13.2069 14.4397 14.5488 15.9860 16.3036 17.3227 18.5022 18.8126 20.5681 20.9297 21.6878 22.1004 22.1472 23.0881 23.3361 24.3592 24.7263 25.6404 k =-0.1667 0.2887 0.0000 ( 1118 PWs) bands (ev): -19.4188 -9.4063 -8.2360 -7.0612 3.9418 4.7043 4.9033 4.9289 6.8863 7.6678 8.3068 10.2540 10.6950 11.9923 14.9475 15.9939 17.3732 17.6272 20.4613 20.7255 20.8811 21.4447 21.6206 21.6743 22.8134 23.0201 23.7073 24.4177 24.5270 24.6427 25.8649 26.4641 k =-0.1667 0.3849 0.0000 ( 1114 PWs) bands (ev): -18.2961 -11.1845 -9.2708 -5.7973 2.9208 5.5223 6.2732 6.5182 8.3807 8.5624 9.3042 11.5694 11.7768 13.5205 14.1222 16.5511 17.3977 17.4546 18.2972 18.7110 19.0526 19.4911 19.6177 20.3906 20.5469 20.9264 22.2063 23.0642 23.6232 24.2656 24.6948 25.3607 k = 0.4167 0.0481 0.0000 ( 1114 PWs) bands (ev): -18.3004 -11.2945 -9.1421 -5.7675 2.8266 5.5225 6.2763 6.5188 8.3897 8.7281 9.3037 11.4509 11.8116 13.5133 14.1440 16.4933 17.4016 17.4172 18.2838 18.7189 19.0271 19.4885 19.6121 20.4009 20.5511 20.9819 22.2203 23.0544 23.6323 24.2859 24.6809 25.3161 k =-0.1667 0.4811 0.0000 ( 1116 PWs) bands (ev): -16.9049 -13.1456 -9.8277 -4.3608 0.9768 7.5325 8.2269 8.4028 8.5940 10.0737 11.2642 12.0263 12.2351 13.7712 14.0202 15.0402 15.0696 15.4821 16.5745 17.2496 18.7065 19.3220 19.6636 19.8328 20.2848 20.5607 20.7896 22.1837 22.2344 22.5453 24.1536 24.5290 k = 0.5000 0.0962 0.0000 ( 1116 PWs) bands (ev): -16.9045 -13.2266 -9.7299 -4.2970 0.8497 7.5335 8.2359 8.4705 8.6060 10.0981 11.2637 12.0525 12.2217 13.7718 14.0268 15.0558 15.0656 15.4519 16.5721 17.2217 18.7084 19.3247 19.6617 19.8373 20.1837 20.5482 20.7637 22.2436 22.2538 22.5808 24.0672 24.5495 k = 0.5833 0.1443 0.0000 ( 1122 PWs) bands (ev): -15.6150 -14.7200 -9.9187 -3.3521 -0.2695 8.4090 9.8769 9.8991 9.9994 10.8666 11.0041 11.0426 11.7474 13.0343 13.5175 13.6340 14.2401 16.3511 16.9376 17.3725 17.7311 18.5099 18.6979 19.4650 19.4705 21.1203 21.2655 22.2681 22.2793 22.3065 23.1974 24.5433 k =-0.2500 0.4330 0.0000 ( 1120 PWs) bands (ev): -17.0529 -12.2232 -10.7886 -4.4443 1.2786 7.3131 7.9502 8.3278 9.7274 10.4476 11.1031 11.2929 11.7177 14.6872 15.1811 15.8212 15.9177 16.3111 16.7485 16.8581 16.8648 18.4038 19.0177 19.3464 19.4459 20.3304 20.3949 21.6701 22.1271 23.0655 23.6268 24.0581 k =-0.2500 0.5292 0.0000 ( 1120 PWs) bands (ev): -15.6210 -13.6838 -11.4702 -3.0528 -0.2578 9.1385 9.4841 10.5169 10.7076 10.8653 11.6209 12.8196 13.0599 13.2096 13.5776 14.5943 15.4434 15.4861 16.0758 16.3452 16.5013 17.0279 17.2333 18.3753 19.0572 19.7902 19.8561 21.1886 21.7629 22.9402 23.1048 23.4082 k = 0.5833 0.0481 0.0000 ( 1120 PWs) bands (ev): -15.6023 -13.7825 -11.3819 -2.9636 -0.3878 9.1805 9.4851 10.5381 10.7336 10.8663 11.6393 12.8198 13.0728 13.1924 13.5723 14.6228 15.4448 15.4836 16.0832 16.3469 16.4907 17.0167 17.1998 18.3806 19.0513 19.7851 19.7932 21.1256 21.7623 22.9408 23.1087 23.4241 highest occupied, lowest unoccupied level (ev): -1.6995 -1.5653 ! total energy = -36.85220476 Ry estimated scf accuracy < 0.00000021 Ry convergence has been achieved in 5 iterations Using ACE for calculation of exact exchange EXX grid: 9013 G-vectors FFT dimensions: ( 15, 15, 96) negative rho (up, down): 5.305E-04 0.000E+00 EXX: now go back to refine exchange calculation total cpu time spent up to now is 8758.5 secs Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 7.0 negative rho (up, down): 5.376E-04 0.000E+00 total cpu time spent up to now is 8760.5 secs total energy = -33.45795340 Ry estimated scf accuracy < 0.00027136 Ry iteration # 2 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.39E-06, avg # of iterations = 4.7 negative rho (up, down): 5.684E-04 0.000E+00 total cpu time spent up to now is 8761.9 secs total energy = -33.33290624 Ry estimated scf accuracy < 0.00079236 Ry iteration # 3 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.39E-06, avg # of iterations = 2.4 negative rho (up, down): 5.307E-04 0.000E+00 total cpu time spent up to now is 8762.9 secs total energy = -33.33151723 Ry estimated scf accuracy < 0.00200654 Ry iteration # 4 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.39E-06, avg # of iterations = 3.9 negative rho (up, down): 5.329E-04 0.000E+00 total cpu time spent up to now is 8764.1 secs total energy = -33.33192990 Ry estimated scf accuracy < 0.00006439 Ry iteration # 5 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.05E-07, avg # of iterations = 1.0 negative rho (up, down): 5.332E-04 0.000E+00 total cpu time spent up to now is 8765.0 secs total energy = -33.33193713 Ry estimated scf accuracy < 0.00000176 Ry iteration # 6 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 1.0 negative rho (up, down): 5.332E-04 0.000E+00 total cpu time spent up to now is 8765.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1125 PWs) bands (ev): -23.7814 -10.6930 -5.8428 -5.5196 1.3628 2.1022 2.3280 4.3927 5.1476 7.4929 7.8900 8.3925 9.4916 11.7635 12.7521 13.8349 15.2482 20.5041 21.8734 22.4569 27.6111 27.7060 27.8416 30.8853 30.9570 31.0002 32.3524 34.1132 34.1288 34.4638 34.4752 34.6944 k = 0.0000 0.0962 0.0000 ( 1133 PWs) bands (ev): -23.6016 -10.4762 -6.3839 -6.0587 1.5915 2.3309 2.5560 4.6182 5.3718 7.6191 8.5814 8.6122 9.7230 11.0940 13.0488 14.0401 15.4737 20.6372 22.4717 22.6656 25.6488 26.2926 28.1279 29.3155 30.2307 30.2581 30.6520 31.2088 31.7850 32.1860 32.5087 32.7416 k = 0.0000 0.1925 0.0000 ( 1131 PWs) bands (ev): -23.0638 -9.8153 -8.1345 -6.9761 2.2777 3.0169 3.2403 5.2937 6.0440 7.6216 9.1962 9.4001 10.4015 10.5632 13.9945 14.6441 16.1418 20.6974 23.0393 23.2245 23.6359 24.4053 24.7515 25.5701 25.7786 27.7872 28.4055 29.3886 29.7215 30.1648 30.2209 30.7358 k = 0.0000 0.2887 0.0000 ( 1112 PWs) bands (ev): -22.1718 -10.4424 -8.7224 -7.9513 3.4209 4.1539 4.3806 6.3514 6.9644 7.1006 7.4475 10.3762 11.5165 13.3575 15.2583 15.5666 17.2358 19.1984 20.2156 21.1609 21.2065 22.6939 22.8458 23.7665 24.3407 24.4079 26.3154 27.5277 28.1064 28.4190 28.8145 29.0475 k = 0.0000 0.3849 0.0000 ( 1114 PWs) bands (ev): -20.9421 -12.8786 -8.7552 -7.2664 4.1509 5.0181 5.7929 5.9713 7.0213 8.0185 8.7802 11.8666 13.0629 15.1502 15.9670 16.5064 16.6223 17.0227 18.3122 18.3499 18.7370 20.5254 20.7699 21.7012 23.4298 24.4474 25.3841 25.5869 26.9372 27.1648 27.7355 27.9055 k = 0.0000 0.4811 0.0000 ( 1104 PWs) bands (ev): -19.4069 -15.1958 -9.2779 -5.6203 1.7077 6.7572 7.0861 7.8245 8.0316 10.0089 10.7908 12.4221 13.1075 13.4176 13.7326 15.0236 15.1475 15.9641 17.4550 19.3894 19.4326 19.4467 20.5226 21.0125 21.6283 22.5726 25.3754 25.8975 26.2014 26.6418 26.8339 27.2433 k = 0.0000-0.5774 0.0000 ( 1114 PWs) bands (ev): -18.0314 -16.8447 -9.4555 -4.6660 0.4646 6.6889 9.5112 9.5997 10.2776 10.3299 10.4904 10.5443 12.2332 12.5503 13.1935 13.2540 15.3001 16.5016 17.2669 17.3591 18.9935 20.7258 20.7813 21.7731 21.9263 22.4720 23.9307 24.8911 25.9234 26.3779 26.9597 26.9923 k = 0.0833 0.1443 0.0000 ( 1135 PWs) bands (ev): -23.2432 -10.0333 -7.6011 -6.7181 2.0491 2.7885 3.0125 5.0696 5.8224 8.1125 9.0517 9.3514 9.8684 10.1799 13.7979 14.4428 15.9194 20.7056 23.0517 23.2182 23.4673 25.6095 26.9728 27.1675 27.9261 27.9745 28.1533 28.1905 28.4302 30.1998 30.6068 30.6832 k = 0.0833 0.2406 0.0000 ( 1114 PWs) bands (ev): -22.5284 -9.3968 -9.1512 -7.8905 2.9642 3.7020 3.9254 5.9654 6.7218 7.8539 8.2220 9.9262 11.0457 11.1875 15.1765 15.3551 16.7992 19.3806 22.3604 22.4638 23.1833 23.2216 23.8921 24.4007 24.7852 25.4921 26.1594 26.1740 26.6669 27.0604 28.5380 29.0547 k = 0.0833 0.3368 0.0000 ( 1108 PWs) bands (ev): -21.4672 -11.6506 -8.8996 -7.8669 4.3351 5.0040 5.2932 5.4187 7.3352 7.8724 8.1790 11.1997 12.3965 13.4860 15.7736 16.8743 17.8239 18.0844 18.5447 19.3412 19.7211 21.3677 22.2691 23.2053 23.7394 24.1309 24.5952 24.8928 25.0110 26.2263 26.7751 27.2395 k = 0.0833 0.4330 0.0000 ( 1115 PWs) bands (ev): -20.0816 -13.9889 -9.6084 -6.2715 2.7872 6.1576 6.9066 7.1069 7.6684 9.0986 9.8969 12.7320 13.8686 14.1659 14.6496 15.0780 15.9845 16.7112 17.7974 18.3087 19.3549 19.7347 20.6112 21.4452 22.7961 23.3744 23.4224 23.8655 24.0891 25.8337 25.8363 26.3120 k = 0.0833 0.5292 0.0000 ( 1121 PWs) bands (ev): -18.4596 -16.1242 -9.9767 -4.7689 0.7648 7.4818 8.4286 9.1579 9.3845 11.1040 11.1934 11.8316 12.0598 12.1362 13.5009 14.6952 14.7975 16.2686 16.5708 18.3006 18.8080 20.0579 20.9995 21.6023 22.3485 22.5826 22.9056 23.3139 23.5235 25.0920 25.2273 25.8670 k = 0.1667 0.2887 0.0000 ( 1118 PWs) bands (ev): -21.6453 -10.9049 -9.3394 -8.0685 4.1071 4.8402 5.0662 5.8559 7.0790 7.8522 9.4904 10.9487 11.3216 12.1894 15.4319 17.4886 17.7561 17.8735 20.7617 20.9618 21.1849 21.6859 21.7494 22.0188 23.1466 23.3323 24.1907 24.7253 24.7519 24.9224 26.3601 27.2835 k = 0.1667 0.3849 0.0000 ( 1114 PWs) bands (ev): -20.4263 -12.7516 -10.5572 -6.6041 3.6027 5.7035 6.4266 6.6600 8.5989 9.3962 9.7677 12.1227 12.8081 13.7315 14.5325 16.8929 17.5827 17.7675 18.5508 19.2794 19.4191 19.7805 20.0166 20.6530 20.6738 21.7885 22.4949 23.5025 23.9160 24.9163 25.0561 25.8381 k = 0.1667 0.4811 0.0000 ( 1116 PWs) bands (ev): -18.9126 -14.8412 -11.2139 -4.9378 1.3897 7.7450 8.4238 8.6993 9.5270 10.3682 11.4447 12.3972 12.8270 13.9567 14.1875 15.2798 15.5727 15.8985 16.8110 17.8738 18.9455 19.5445 19.8834 20.1101 20.8094 20.8257 21.4210 22.4226 22.6203 23.9486 24.9867 25.0094 k = 0.1667 0.5774 0.0000 ( 1122 PWs) bands (ev): -17.5680 -16.4040 -11.4266 -3.9291 0.1989 9.4204 10.1499 10.2564 10.2934 11.0185 11.1425 11.2025 11.9302 13.2339 13.7607 13.8639 14.4548 17.1764 17.2526 17.7868 18.0356 18.7318 19.5912 19.6279 19.6988 21.5446 21.9305 22.5410 22.5814 23.5054 23.7226 25.4941 k = 0.2500 0.4330 0.0000 ( 1120 PWs) bands (ev): -19.0735 -13.9215 -12.1611 -4.9935 1.6873 7.5177 8.1549 8.4732 10.0170 11.1908 11.7863 12.0513 12.4339 14.9359 15.4152 16.0464 16.1007 16.5010 16.9741 17.0038 17.1475 18.6459 19.2542 19.6380 19.8327 20.5530 20.7374 22.4417 23.0725 23.7444 23.8522 24.9614 k = 0.2500 0.5292 0.0000 ( 1120 PWs) bands (ev): -17.5073 -15.4422 -12.9856 -3.3562 -0.0761 9.5679 9.7485 10.7119 11.0217 11.7982 12.1716 13.0224 13.2599 13.3917 13.7164 15.2612 15.6402 15.7104 16.2497 16.6709 17.0359 17.2257 17.6538 18.5891 19.3951 20.0308 20.4742 21.5855 22.0698 23.1768 23.6418 24.6038 k = 0.3333 0.5774 0.0000 ( 1098 PWs) bands (ev): -16.2030 -16.0966 -13.9715 -1.7754 -1.5764 9.3274 11.8361 11.8934 12.1052 13.0217 13.0429 13.0800 13.0857 13.1076 13.6004 14.9077 15.0085 15.2759 15.2831 15.3447 16.4014 17.0839 17.1820 18.1044 19.1839 19.1916 20.7644 20.8567 20.8886 21.7096 24.5088 24.5112 k = 0.0833 0.0481 0.0000 ( 1133 PWs) bands (ev): -23.6019 -10.4746 -6.5319 -5.9049 1.5915 2.3310 2.5561 4.6184 5.3723 7.9014 8.2681 8.6128 9.7233 11.0798 13.0663 14.0411 15.4735 20.6433 22.4802 22.6653 25.6974 26.3237 28.0508 29.3157 30.2322 30.2588 30.6605 31.2079 31.7857 32.1860 32.5033 32.7342 k = 0.1667 0.0962 0.0000 ( 1131 PWs) bands (ev): -23.0649 -9.8089 -8.2861 -6.8065 2.2778 3.0173 3.2405 5.2950 6.0457 7.7879 9.2011 9.3531 10.3115 10.4021 14.0352 14.6477 16.1403 20.7359 23.0631 23.2300 23.6864 24.4223 24.7457 25.5762 25.7602 27.7820 28.3998 29.3520 29.7219 30.1658 30.2255 30.7356 k = 0.2500 0.1443 0.0000 ( 1112 PWs) bands (ev): -22.1740 -10.5565 -8.7036 -7.8083 3.4210 4.1561 4.3807 6.3612 6.8846 7.1232 7.5228 10.3749 11.5163 13.1454 15.2859 15.5774 17.2316 19.2517 20.2296 21.1733 21.2390 22.6997 22.8504 23.8131 24.3319 24.4165 26.3079 27.5205 28.1070 28.4184 28.7960 29.0576 k = 0.3333 0.1925 0.0000 ( 1114 PWs) bands (ev): -20.9453 -12.9644 -8.6327 -7.2282 4.0645 5.0180 5.7861 5.9717 7.0820 8.0146 8.7796 11.8683 13.0626 15.1307 15.9994 16.3160 16.6227 17.0303 18.3489 18.3642 18.7244 20.5536 20.8376 21.7091 23.4347 24.5304 25.3820 25.5450 26.9395 27.1503 27.7367 27.8919 k = 0.4167 0.2406 0.0000 ( 1104 PWs) bands (ev): -19.4051 -15.2705 -9.1662 -5.5267 1.5579 6.7990 7.0873 7.8225 8.0309 10.0077 10.7897 12.4143 13.1130 13.4136 13.7400 15.0217 15.1606 15.9559 17.4925 19.2028 19.4534 19.4566 20.5171 21.0164 21.6475 22.7061 25.3781 25.8987 26.2071 26.6454 26.8247 27.2455 k =-0.5000-0.2887 0.0000 ( 1114 PWs) bands (ev): -17.9733 -16.9706 -9.3477 -4.5234 0.2621 6.7282 9.5175 9.5892 10.2722 10.3345 10.4947 10.5351 12.2341 12.5570 13.2016 13.2376 15.3274 16.5100 17.2894 17.3267 19.0288 20.5302 20.7873 21.9329 21.9402 22.3806 23.9305 25.1068 25.9339 26.3697 26.9472 26.9639 k =-0.0833 0.1443 0.0000 ( 1135 PWs) bands (ev): -23.2424 -10.0384 -7.3852 -6.9442 2.0489 2.7883 3.0122 5.0689 5.8206 7.8186 9.0503 9.7127 9.9039 10.1793 13.7610 14.4382 15.9200 20.6703 23.0528 23.2024 23.4431 25.5992 26.9714 27.1683 27.9240 27.9657 28.1572 28.1928 28.4770 30.1617 30.6181 30.6802 k =-0.0833 0.2406 0.0000 ( 1114 PWs) bands (ev): -22.5272 -9.3065 -9.1605 -7.9878 2.9639 3.7015 3.9249 5.9646 6.7179 7.8984 8.0634 9.9218 11.0701 11.3667 15.1632 15.3467 16.8002 19.3456 22.3596 22.4804 23.1809 23.2198 23.8939 24.3857 24.7500 25.4934 26.1542 26.1702 26.6760 27.0660 28.5482 29.0572 k = 0.2500 0.0481 0.0000 ( 1114 PWs) bands (ev): -22.5291 -9.4787 -9.1451 -7.7962 2.9642 3.7026 3.9254 5.9678 6.7223 7.8258 8.2986 9.9242 11.0150 11.1075 15.1787 15.3566 16.7975 19.4076 22.3851 22.4683 23.1760 23.2498 23.8853 24.4048 24.7547 25.5082 26.1597 26.1805 26.6944 27.0407 28.5485 29.0625 k =-0.0833 0.3368 0.0000 ( 1108 PWs) bands (ev): -21.4659 -11.6202 -8.9337 -7.8811 4.3347 5.0122 5.2924 5.4541 7.3318 7.8087 8.1725 11.1919 12.3994 13.5450 15.7457 16.9052 17.8422 18.0878 18.5469 19.3350 19.7256 21.3427 22.2712 23.2329 23.7216 24.1208 24.5820 24.8870 25.0177 26.2260 26.7827 27.2388 k = 0.3333 0.0962 0.0000 ( 1108 PWs) bands (ev): -21.4690 -11.7351 -8.7906 -7.8469 4.3349 5.0121 5.2929 5.3595 7.3289 7.9089 8.2011 11.1984 12.3985 13.3899 15.7941 16.8093 17.8515 18.0846 18.5507 19.3421 19.7639 21.3508 22.3255 23.2307 23.7202 24.1320 24.5749 24.8909 25.0115 26.2835 26.7984 27.2437 k =-0.0833 0.4330 0.0000 ( 1115 PWs) bands (ev): -20.0804 -13.9792 -9.6198 -6.2905 2.8255 6.1565 6.9046 7.1031 7.6410 9.0935 9.8989 12.7175 13.8673 14.1676 14.6615 15.0768 15.9801 16.7083 17.7805 18.3264 19.3776 19.7477 20.6393 21.4177 22.7872 23.3860 23.4307 23.8366 24.1006 25.8264 25.8569 26.3149 k = 0.4167 0.1443 0.0000 ( 1115 PWs) bands (ev): -20.0827 -14.0627 -9.5038 -6.2186 2.6909 6.1568 6.9035 7.1061 7.7138 9.0954 9.8972 12.7362 13.8540 14.1581 14.6760 15.0707 16.0036 16.6658 17.7961 18.2379 19.3650 19.7385 20.6275 21.4258 22.7964 23.4494 23.4714 23.8554 24.1046 25.7887 25.8363 26.3151 k =-0.0833 0.5292 0.0000 ( 1121 PWs) bands (ev): -18.4593 -16.1217 -9.9797 -4.7819 0.7845 7.4707 8.4303 9.1545 9.3855 11.1032 11.1858 11.8370 12.0597 12.1371 13.5083 14.6925 14.7819 16.2716 16.5885 18.2901 18.7832 20.0558 21.0311 21.6477 22.3497 22.5610 22.8766 23.2926 23.5135 25.1131 25.2954 25.8633 k = 0.5000 0.1925 0.0000 ( 1121 PWs) bands (ev): -18.4423 -16.2096 -9.8752 -4.6412 0.5842 7.5236 8.4284 9.1558 9.3841 11.0991 11.1930 11.8391 12.0637 12.1266 13.5238 14.6885 14.8028 16.2672 16.5974 18.2891 18.7958 19.9704 21.0093 21.5935 22.3521 22.5910 22.9118 23.2973 23.5192 25.1223 25.3773 25.8673 k =-0.1667 0.2887 0.0000 ( 1118 PWs) bands (ev): -21.6425 -10.7556 -9.5025 -8.0899 4.1068 4.8388 5.0656 5.9369 7.0748 7.8459 9.1818 10.9376 11.6433 12.1915 15.3828 17.5613 17.7614 17.8767 20.7489 20.9564 21.1833 21.6716 21.7421 22.0033 23.1400 23.3406 24.1769 24.7296 24.7363 24.9284 26.3406 27.2847 k =-0.1667 0.3849 0.0000 ( 1114 PWs) bands (ev): -20.4239 -12.6884 -10.6286 -6.6418 3.6906 5.7031 6.4227 6.6592 8.5893 9.3502 9.6752 12.0928 12.9047 13.7348 14.5256 16.9012 17.5770 17.7838 18.5644 19.3079 19.4538 19.7753 20.0331 20.6306 20.6701 21.7979 22.4948 23.4514 23.8942 24.9497 25.0774 25.8457 k = 0.4167 0.0481 0.0000 ( 1114 PWs) bands (ev): -20.4269 -12.8086 -10.4889 -6.5872 3.5682 5.7033 6.4248 6.6597 8.5974 9.3961 9.8165 12.1258 12.7584 13.7256 14.5531 16.8801 17.5815 17.7470 18.5525 19.3031 19.4260 19.7711 19.9951 20.6418 20.6738 21.8321 22.5065 23.4466 23.9032 25.0179 25.0617 25.7918 k =-0.1667 0.4811 0.0000 ( 1116 PWs) bands (ev): -18.9111 -14.8232 -11.2354 -4.9726 1.4507 7.7442 8.4165 8.6964 9.4859 10.3497 11.4499 12.3993 12.8255 13.9551 14.1803 15.2948 15.5766 15.8929 16.8002 17.8805 18.9475 19.5441 19.8928 20.1099 20.8108 20.8327 21.4486 22.4247 22.6327 23.8944 24.9745 25.1155 k = 0.5000 0.0962 0.0000 ( 1116 PWs) bands (ev): -18.9095 -14.9101 -11.1302 -4.8777 1.2921 7.7439 8.4226 8.6977 9.5769 10.3711 11.4475 12.4286 12.8085 13.9515 14.1872 15.2913 15.5883 15.8642 16.7992 17.8594 18.9489 19.5459 19.8916 20.1157 20.7780 20.7961 21.3962 22.4330 22.6425 23.9030 24.9897 25.0767 k = 0.5833 0.1443 0.0000 ( 1122 PWs) bands (ev): -17.5020 -16.5395 -11.3363 -3.7625 -0.0188 9.4791 10.1587 10.2433 10.3134 11.0231 11.1482 11.1918 11.9452 13.2404 13.7749 13.8423 14.4587 17.1844 17.3055 17.7330 18.0163 18.7318 19.5963 19.6401 19.6890 21.5513 21.7959 22.5312 22.5882 23.4902 23.6812 25.6862 k =-0.2500 0.4330 0.0000 ( 1120 PWs) bands (ev): -19.0728 -13.8137 -12.2786 -5.0716 1.8200 7.5177 8.1439 8.4728 9.9882 11.1458 11.5472 12.0321 12.6462 14.9462 15.4243 16.0693 16.0874 16.5041 16.9692 17.0426 17.1193 18.6488 19.2405 19.6826 19.8073 20.5672 20.7684 22.4413 23.1521 23.7321 23.8369 24.9039 k =-0.2500 0.5292 0.0000 ( 1120 PWs) bands (ev): -17.5136 -15.4054 -13.0188 -3.4288 0.0173 9.5396 9.7489 10.7101 11.0264 11.7576 12.1752 13.0296 13.2603 13.3984 13.7155 15.2435 15.6392 15.7086 16.2430 16.6683 17.0611 17.2328 17.6435 18.5961 19.3878 20.0165 20.5063 21.6220 22.0681 23.1955 23.6497 24.5877 k = 0.5833 0.0481 0.0000 ( 1120 PWs) bands (ev): -17.4907 -15.5135 -12.9238 -3.2693 -0.1850 9.5809 9.7480 10.7111 11.0298 11.8500 12.1562 13.0299 13.2665 13.3836 13.7107 15.2565 15.6393 15.7063 16.2504 16.6652 17.0741 17.2214 17.6164 18.6008 19.3879 20.0192 20.4602 21.5434 22.0676 23.1954 23.6492 24.5233 highest occupied, lowest unoccupied level (ev): -1.7754 -1.5764 ! total energy = -33.33193734 Ry estimated scf accuracy < 0.00000006 Ry convergence has been achieved in 6 iterations Using ACE for calculation of exact exchange total energy = -33.33222755 Ry Harris-Foulkes estimate = -33.33222758 Ry est. exchange err (dexx) = 0.00029021 Ry - averaged Fock potential = 2.65362560 Ry + Fock energy (ACE) = -1.32599557 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 17511.8 secs Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 2.4 negative rho (up, down): 5.328E-04 0.000E+00 total cpu time spent up to now is 17512.8 secs total energy = -33.33224571 Ry estimated scf accuracy < 0.00000798 Ry iteration # 2 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.98E-08, avg # of iterations = 1.0 negative rho (up, down): 5.332E-04 0.000E+00 total cpu time spent up to now is 17513.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1125 PWs) bands (ev): -23.7966 -10.7038 -5.8779 -5.5551 1.3638 2.1046 2.3287 4.3950 5.1472 7.4819 7.8778 8.3945 9.4903 11.7695 12.7686 13.8367 15.2468 20.5056 21.8625 22.4558 27.5901 27.6846 27.8404 30.8723 30.9446 30.9990 32.3473 34.1107 34.1265 34.4635 34.4750 34.6960 k = 0.0000 0.0962 0.0000 ( 1133 PWs) bands (ev): -23.6168 -10.4868 -6.4167 -6.0927 1.5925 2.3333 2.5566 4.6205 5.3713 7.6077 8.5681 8.6143 9.7217 11.0989 13.0628 14.0418 15.4722 20.6385 22.4605 22.6645 25.6359 26.2725 28.1223 29.3164 30.2290 30.2587 30.6478 31.2076 31.7838 32.1876 32.4984 32.7414 k = 0.0000 0.1925 0.0000 ( 1131 PWs) bands (ev): -23.0790 -9.8254 -8.1615 -7.0088 2.2785 3.0193 3.2408 5.2960 6.0433 7.6122 9.1982 9.4025 10.4003 10.5482 14.0013 14.6458 16.1404 20.6954 23.0331 23.2222 23.6283 24.3855 24.7519 25.5710 25.7777 27.7873 28.4055 29.3850 29.7204 30.1667 30.2213 30.7367 k = 0.0000 0.2887 0.0000 ( 1112 PWs) bands (ev): -22.1869 -10.4647 -8.7319 -7.9829 3.4215 4.1564 4.3809 6.3533 6.9641 7.0979 7.4438 10.3783 11.5153 13.3412 15.2562 15.5679 17.2344 19.1932 20.2175 21.1618 21.2074 22.6943 22.8268 23.7655 24.3396 24.4062 26.3072 27.5275 28.1052 28.4198 28.8147 29.0489 k = 0.0000 0.3849 0.0000 ( 1114 PWs) bands (ev): -20.9572 -12.8979 -8.7863 -7.2751 4.1479 5.0184 5.7953 5.9715 7.0183 8.0208 8.7797 11.8687 13.0616 15.1442 15.9657 16.4901 16.6239 17.0244 18.3121 18.3501 18.7356 20.5232 20.7701 21.6811 23.4308 24.4459 25.3827 25.5847 26.9358 27.1646 27.7369 27.9040 k = 0.0000 0.4811 0.0000 ( 1104 PWs) bands (ev): -19.4219 -15.2137 -9.3087 -5.6288 1.7036 6.7554 7.0863 7.8269 8.0319 10.0112 10.7902 12.4202 13.1090 13.4180 13.7343 15.0222 15.1485 15.9630 17.4530 19.3749 19.4295 19.4481 20.5208 20.9922 21.6257 22.5704 25.3761 25.8928 26.1996 26.6433 26.8347 27.2441 k = 0.0000-0.5774 0.0000 ( 1114 PWs) bands (ev): -18.0450 -16.8636 -9.4863 -4.6748 0.4606 6.6880 9.5096 9.6000 10.2799 10.3321 10.4904 10.5449 12.2349 12.5523 13.1922 13.2537 15.2995 16.5033 17.2647 17.3578 18.9905 20.7125 20.7611 21.7691 21.9275 22.4692 23.9286 24.8884 25.9211 26.3794 26.9616 26.9932 k = 0.0833 0.1443 0.0000 ( 1135 PWs) bands (ev): -23.2583 -10.0435 -7.6300 -6.7505 2.0500 2.7910 3.0130 5.0719 5.8218 8.0991 9.0538 9.3410 9.8713 10.1787 13.8056 14.4446 15.9180 20.7043 23.0500 23.2060 23.4565 25.5983 26.9737 27.1691 27.9269 27.9761 28.1529 28.1907 28.4230 30.1970 30.6052 30.6834 k = 0.0833 0.2406 0.0000 ( 1114 PWs) bands (ev): -22.5435 -9.4211 -9.1608 -7.9211 2.9649 3.7044 3.9258 5.9677 6.7210 7.8542 8.2114 9.9283 11.0428 11.1799 15.1778 15.3522 16.7979 19.3701 22.3609 22.4639 23.1805 23.2213 23.8909 24.3969 24.7819 25.4918 26.1605 26.1747 26.6629 27.0568 28.5348 29.0543 k = 0.0833 0.3368 0.0000 ( 1108 PWs) bands (ev): -21.4824 -11.6713 -8.9291 -7.8757 4.3356 5.0056 5.2934 5.4174 7.3375 7.8666 8.1776 11.2016 12.3952 13.4760 15.7702 16.8637 17.8203 18.0831 18.5465 19.3404 19.7217 21.3664 22.2692 23.2009 23.7401 24.1308 24.5950 24.8922 25.0095 26.2245 26.7709 27.2384 k = 0.0833 0.4330 0.0000 ( 1115 PWs) bands (ev): -20.0967 -14.0074 -9.6375 -6.2794 2.7832 6.1576 6.9090 7.1069 7.6645 9.1009 9.8964 12.7327 13.8632 14.1647 14.6482 15.0788 15.9823 16.7065 17.7980 18.3026 19.3522 19.7328 20.6057 21.4419 22.7964 23.3738 23.4210 23.8659 24.0854 25.8290 25.8365 26.3103 k = 0.0833 0.5292 0.0000 ( 1121 PWs) bands (ev): -18.4742 -16.1421 -10.0056 -4.7770 0.7606 7.4786 8.4282 9.1601 9.3847 11.1027 11.1949 11.8334 12.0595 12.1361 13.5000 14.6940 14.7979 16.2669 16.5678 18.2966 18.8062 20.0500 20.9964 21.5985 22.3489 22.5802 22.8999 23.3142 23.5225 25.0884 25.2229 25.8660 k = 0.1667 0.2887 0.0000 ( 1118 PWs) bands (ev): -21.6604 -10.9266 -9.3671 -8.0771 4.1076 4.8427 5.0665 5.8544 7.0813 7.8513 9.4750 10.9505 11.3196 12.1882 15.4266 17.4775 17.7491 17.8721 20.7625 20.9639 21.1862 21.6864 21.7512 22.0200 23.1472 23.3334 24.1892 24.7247 24.7525 24.9211 26.3576 27.2767 k = 0.1667 0.3849 0.0000 ( 1114 PWs) bands (ev): -20.4414 -12.7708 -10.5837 -6.6117 3.5996 5.7037 6.4290 6.6602 8.6010 9.3937 9.7590 12.1217 12.8006 13.7302 14.5233 16.8930 17.5845 17.7663 18.5508 19.2772 19.4165 19.7815 20.0154 20.6533 20.6748 21.7856 22.4959 23.5022 23.9168 24.9136 25.0555 25.8349 k = 0.1667 0.4811 0.0000 ( 1116 PWs) bands (ev): -18.9276 -14.8590 -11.2396 -4.9448 1.3857 7.7447 8.4258 8.6995 9.5194 10.3681 11.4440 12.3904 12.8222 13.9574 14.1892 15.2795 15.5708 15.8961 16.8103 17.8711 18.9464 19.5464 19.8838 20.1115 20.8096 20.8227 21.4173 22.4229 22.6198 23.9414 24.9856 25.0011 k = 0.1667 0.5774 0.0000 ( 1122 PWs) bands (ev): -17.5819 -16.4226 -11.4521 -3.9370 0.1958 9.4134 10.1477 10.2563 10.2901 11.0206 11.1425 11.2030 11.9281 13.2358 13.7592 13.8632 14.4518 17.1781 17.2488 17.7844 18.0348 18.7330 19.5928 19.6243 19.6990 21.5459 21.9244 22.5400 22.5826 23.5043 23.7162 25.4882 k = 0.2500 0.4330 0.0000 ( 1120 PWs) bands (ev): -19.0886 -13.9390 -12.1857 -4.9996 1.6833 7.5175 8.1566 8.4734 10.0157 11.1890 11.7717 12.0429 12.4290 14.9356 15.4136 16.0479 16.1024 16.5030 16.9755 17.0040 17.1478 18.6477 19.2557 19.6369 19.8326 20.5530 20.7343 22.4429 23.0656 23.7416 23.8524 24.9572 k = 0.2500 0.5292 0.0000 ( 1120 PWs) bands (ev): -17.5223 -15.4591 -13.0095 -3.3620 -0.0800 9.5594 9.7474 10.7121 11.0201 11.7881 12.1668 13.0238 13.2601 13.3910 13.7169 15.2587 15.6420 15.7119 16.2516 16.6716 17.0338 17.2264 17.6508 18.5904 19.3951 20.0314 20.4697 21.5805 22.0710 23.1771 23.6407 24.5992 k = 0.3333 0.5774 0.0000 ( 1098 PWs) bands (ev): -16.2182 -16.1115 -13.9962 -1.7828 -1.5780 9.3132 11.8304 11.8885 12.1020 13.0225 13.0437 13.0822 13.0879 13.1078 13.6017 14.9065 15.0071 15.2777 15.2850 15.3406 16.4014 17.0836 17.1815 18.0960 19.1855 19.1932 20.7640 20.8558 20.8879 21.7046 24.5098 24.5122 k = 0.0833 0.0481 0.0000 ( 1133 PWs) bands (ev): -23.6171 -10.4852 -6.5642 -5.9393 1.5925 2.3334 2.5567 4.6207 5.3718 7.8894 8.2556 8.6148 9.7220 11.0846 13.0802 14.0428 15.4721 20.6446 22.4690 22.6641 25.6846 26.3037 28.0449 29.3166 30.2307 30.2595 30.6563 31.2067 31.7845 32.1877 32.4926 32.7340 k = 0.1667 0.0962 0.0000 ( 1131 PWs) bands (ev): -23.0801 -9.8189 -8.3132 -6.8391 2.2786 3.0198 3.2410 5.2973 6.0451 7.7784 9.2031 9.3551 10.2969 10.4009 14.0415 14.6494 16.1389 20.7343 23.0570 23.2279 23.6787 24.4025 24.7460 25.5771 25.7594 27.7820 28.3998 29.3483 29.7208 30.1677 30.2259 30.7365 k = 0.2500 0.1443 0.0000 ( 1112 PWs) bands (ev): -22.1891 -10.5789 -8.7128 -7.8396 3.4216 4.1585 4.3811 6.3631 6.8839 7.1210 7.5184 10.3770 11.5151 13.1294 15.2834 15.5787 17.2302 19.2469 20.2316 21.1742 21.2400 22.7010 22.8304 23.8121 24.3309 24.4148 26.2993 27.5202 28.1058 28.4191 28.7962 29.0590 k = 0.3333 0.1925 0.0000 ( 1114 PWs) bands (ev): -20.9604 -12.9838 -8.6633 -7.2359 4.0606 5.0182 5.7884 5.9718 7.0788 8.0169 8.7792 11.8704 13.0613 15.1246 15.9983 16.2999 16.6243 17.0321 18.3488 18.3645 18.7230 20.5514 20.8378 21.6888 23.4357 24.5290 25.3807 25.5427 26.9381 27.1498 27.7381 27.8903 k = 0.4167 0.2406 0.0000 ( 1104 PWs) bands (ev): -19.4202 -15.2884 -9.1966 -5.5333 1.5520 6.7969 7.0876 7.8249 8.0312 10.0099 10.7891 12.4123 13.1146 13.4141 13.7417 15.0203 15.1617 15.9547 17.4906 19.1881 19.4530 19.4558 20.5152 20.9959 21.6448 22.7038 25.3788 25.8937 26.2052 26.6469 26.8254 27.2463 k =-0.5000-0.2887 0.0000 ( 1114 PWs) bands (ev): -17.9866 -16.9897 -9.3781 -4.5285 0.2546 6.7269 9.5161 9.5893 10.2745 10.3367 10.4947 10.5356 12.2358 12.5590 13.2005 13.2372 15.3269 16.5118 17.2872 17.3252 19.0259 20.5171 20.7668 21.9341 21.9365 22.3775 23.9283 25.1038 25.9316 26.3712 26.9421 26.9657 k =-0.0833 0.1443 0.0000 ( 1135 PWs) bands (ev): -23.2576 -10.0488 -7.4142 -6.9765 2.0498 2.7907 3.0127 5.0712 5.8200 7.8060 9.0524 9.7014 9.9071 10.1781 13.7689 14.4399 15.9186 20.6687 23.0510 23.1901 23.4323 25.5883 26.9724 27.1699 27.9249 27.9673 28.1569 28.1930 28.4697 30.1588 30.6166 30.6805 k =-0.0833 0.2406 0.0000 ( 1114 PWs) bands (ev): -22.5424 -9.3310 -9.1703 -8.0182 2.9646 3.7040 3.9253 5.9669 6.7170 7.8992 8.0525 9.9239 11.0688 11.3582 15.1644 15.3436 16.7988 19.3348 22.3600 22.4805 23.1780 23.2195 23.8928 24.3820 24.7465 25.4932 26.1553 26.1709 26.6722 27.0624 28.5450 29.0566 k = 0.2500 0.0481 0.0000 ( 1114 PWs) bands (ev): -22.5443 -9.5031 -9.1545 -7.8266 2.9649 3.7050 3.9258 5.9701 6.7215 7.8260 8.2877 9.9263 11.0088 11.1036 15.1800 15.3537 16.7961 19.3972 22.3858 22.4684 23.1731 23.2495 23.8842 24.4012 24.7511 25.5080 26.1608 26.1812 26.6906 27.0371 28.5453 29.0620 k =-0.0833 0.3368 0.0000 ( 1108 PWs) bands (ev): -21.4810 -11.6410 -8.9631 -7.8901 4.3351 5.0140 5.2927 5.4530 7.3341 7.8022 8.1713 11.1938 12.3981 13.5358 15.7421 16.8945 17.8386 18.0865 18.5486 19.3341 19.7261 21.3413 22.2712 23.2285 23.7221 24.1208 24.5820 24.8864 25.0161 26.2243 26.7787 27.2377 k = 0.3333 0.0962 0.0000 ( 1108 PWs) bands (ev): -21.4841 -11.7559 -8.8198 -7.8552 4.3353 5.0137 5.2932 5.3578 7.3311 7.9033 8.1991 11.2004 12.3973 13.3799 15.7909 16.7989 17.8479 18.0832 18.5526 19.3412 19.7645 21.3493 22.3256 23.2264 23.7206 24.1319 24.5747 24.8903 25.0100 26.2818 26.7941 27.2427 k =-0.0833 0.4330 0.0000 ( 1115 PWs) bands (ev): -20.0955 -13.9978 -9.6488 -6.2990 2.8223 6.1566 6.9070 7.1031 7.6368 9.0957 9.8983 12.7181 13.8620 14.1664 14.6600 15.0776 15.9778 16.7040 17.7811 18.3206 19.3748 19.7458 20.6336 21.4144 22.7874 23.3853 23.4294 23.8371 24.0968 25.8266 25.8523 26.3133 k = 0.4167 0.1443 0.0000 ( 1115 PWs) bands (ev): -20.0978 -14.0813 -9.5325 -6.2255 2.6860 6.1568 6.9059 7.1061 7.7095 9.0976 9.8967 12.7369 13.8486 14.1568 14.6747 15.0715 16.0013 16.6609 17.7967 18.2320 19.3622 19.7367 20.6223 21.4225 22.7967 23.4482 23.4707 23.8557 24.1007 25.7838 25.8365 26.3134 k =-0.0833 0.5292 0.0000 ( 1121 PWs) bands (ev): -18.4739 -16.1396 -10.0086 -4.7903 0.7806 7.4674 8.4299 9.1568 9.3858 11.1019 11.1872 11.8389 12.0595 12.1369 13.5073 14.6914 14.7822 16.2700 16.5855 18.2862 18.7813 20.0481 21.0279 21.6440 22.3502 22.5586 22.8702 23.2932 23.5127 25.1095 25.2911 25.8621 k = 0.5000 0.1925 0.0000 ( 1121 PWs) bands (ev): -18.4570 -16.2274 -9.9037 -4.6465 0.5775 7.5201 8.4281 9.1580 9.3844 11.0977 11.1944 11.8410 12.0637 12.1262 13.5230 14.6874 14.8032 16.2656 16.5944 18.2850 18.7938 19.9623 21.0062 21.5901 22.3526 22.5887 22.9059 23.2978 23.5182 25.1185 25.3725 25.8662 k =-0.1667 0.2887 0.0000 ( 1118 PWs) bands (ev): -21.6576 -10.7773 -9.5303 -8.0991 4.1073 4.8412 5.0659 5.9363 7.0770 7.8449 9.1672 10.9393 11.6411 12.1903 15.3771 17.5499 17.7543 17.8753 20.7495 20.9584 21.1846 21.6720 21.7438 22.0045 23.1405 23.3416 24.1756 24.7290 24.7370 24.9271 26.3382 27.2782 k =-0.1667 0.3849 0.0000 ( 1114 PWs) bands (ev): -20.4390 -12.7078 -10.6549 -6.6504 3.6889 5.7033 6.4251 6.6594 8.5913 9.3457 9.6679 12.0914 12.8982 13.7335 14.5163 16.9015 17.5789 17.7828 18.5644 19.3061 19.4514 19.7764 20.0313 20.6308 20.6711 21.7946 22.4959 23.4511 23.8949 24.9474 25.0768 25.8424 k = 0.4167 0.0481 0.0000 ( 1114 PWs) bands (ev): -20.4420 -12.8279 -10.5151 -6.5946 3.5650 5.7034 6.4272 6.6599 8.5995 9.3937 9.8075 12.1248 12.7510 13.7243 14.5438 16.8800 17.5833 17.7457 18.5525 19.3014 19.4232 19.7721 19.9938 20.6421 20.6749 21.8292 22.5075 23.4463 23.9039 25.0154 25.0611 25.7885 k =-0.1667 0.4811 0.0000 ( 1116 PWs) bands (ev): -18.9261 -14.8412 -11.2611 -4.9810 1.4482 7.7439 8.4184 8.6965 9.4780 10.3495 11.4491 12.3925 12.8209 13.9558 14.1821 15.2944 15.5748 15.8906 16.7995 17.8781 18.9485 19.5460 19.8933 20.1113 20.8110 20.8296 21.4451 22.4250 22.6322 23.8868 24.9736 25.1072 k = 0.5000 0.0962 0.0000 ( 1116 PWs) bands (ev): -18.9246 -14.9280 -11.1556 -4.8831 1.2866 7.7436 8.4246 8.6978 9.5692 10.3711 11.4467 12.4219 12.8036 13.9522 14.1890 15.2910 15.5865 15.8616 16.7984 17.8566 18.9499 19.5478 19.8920 20.1172 20.7746 20.7962 21.3927 22.4334 22.6422 23.8959 24.9887 25.0683 k = 0.5833 0.1443 0.0000 ( 1122 PWs) bands (ev): -17.5157 -16.5582 -11.3615 -3.7668 -0.0254 9.4720 10.1568 10.2429 10.3104 11.0253 11.1483 11.1922 11.9431 13.2424 13.7735 13.8415 14.4556 17.1861 17.3016 17.7303 18.0154 18.7330 19.5978 19.6357 19.6896 21.5526 21.7894 22.5303 22.5895 23.4889 23.6752 25.6803 k =-0.2500 0.4330 0.0000 ( 1120 PWs) bands (ev): -19.0880 -13.8311 -12.3034 -5.0794 1.8180 7.5175 8.1455 8.4730 9.9866 11.1416 11.5353 12.0238 12.6411 14.9459 15.4228 16.0710 16.0890 16.5061 16.9706 17.0430 17.1197 18.6505 19.2419 19.6816 19.8072 20.5672 20.7653 22.4425 23.1450 23.7294 23.8371 24.8997 k =-0.2500 0.5292 0.0000 ( 1120 PWs) bands (ev): -17.5286 -15.4223 -13.0427 -3.4363 0.0154 9.5310 9.7477 10.7102 11.0248 11.7469 12.1708 13.0310 13.2607 13.3976 13.7159 15.2411 15.6411 15.7102 16.2449 16.6690 17.0592 17.2335 17.6406 18.5974 19.3878 20.0171 20.5020 21.6169 22.0693 23.1957 23.6487 24.5827 k = 0.5833 0.0481 0.0000 ( 1120 PWs) bands (ev): -17.5057 -15.5305 -12.9475 -3.2731 -0.1909 9.5726 9.7468 10.7112 11.0281 11.8401 12.1513 13.0314 13.2670 13.3826 13.7111 15.2540 15.6411 15.7079 16.2523 16.6659 17.0718 17.2221 17.6134 18.6021 19.3879 20.0198 20.4556 21.5386 22.0688 23.1957 23.6481 24.5184 highest occupied, lowest unoccupied level (ev): -1.7828 -1.5780 ! total energy = -33.33224698 Ry estimated scf accuracy < 0.00000014 Ry convergence has been achieved in 2 iterations Using ACE for calculation of exact exchange total energy = -33.33224833 Ry Harris-Foulkes estimate = -33.33224839 Ry est. exchange err (dexx) = 0.00000135 Ry - averaged Fock potential = 2.65182273 Ry + Fock energy (ACE) = -1.32582851 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 26291.2 secs Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.98E-08, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 1.0 negative rho (up, down): 5.331E-04 0.000E+00 total cpu time spent up to now is 26292.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1125 PWs) bands (ev): -23.7916 -10.7001 -5.8738 -5.5510 1.3636 2.1044 2.3284 4.3950 5.1468 7.4872 7.8830 8.3945 9.4903 11.7752 12.7754 13.8370 15.2468 20.5060 21.8666 22.4559 27.5921 27.6868 27.8413 30.8742 30.9465 30.9992 32.3484 34.1111 34.1269 34.4636 34.4752 34.6957 k = 0.0000 0.0962 0.0000 ( 1133 PWs) bands (ev): -23.6118 -10.4831 -6.4124 -6.0886 1.5923 2.3331 2.5563 4.6205 5.3710 7.6130 8.5733 8.6143 9.7216 11.1044 13.0694 14.0421 15.4723 20.6390 22.4647 22.6644 25.6377 26.2745 28.1235 29.3163 30.2291 30.2586 30.6483 31.2077 31.7840 32.1873 32.4997 32.7413 k = 0.0000 0.1925 0.0000 ( 1131 PWs) bands (ev): -23.0739 -9.8217 -8.1569 -7.0046 2.2783 3.0191 3.2405 5.2960 6.0431 7.6174 9.2001 9.4058 10.4003 10.5533 14.0074 14.6462 16.1404 20.6964 23.0341 23.2230 23.6305 24.3875 24.7520 25.5707 25.7783 27.7876 28.4055 29.3858 29.7207 30.1663 30.2214 30.7363 k = 0.0000 0.2887 0.0000 ( 1112 PWs) bands (ev): -22.1819 -10.4599 -8.7280 -7.9786 3.4214 4.1562 4.3806 6.3538 6.9685 7.0990 7.4478 10.3784 11.5152 13.3463 15.2612 15.5685 17.2345 19.1946 20.2173 21.1616 21.2077 22.6946 22.8287 23.7661 24.3396 24.4064 26.3099 27.5277 28.1054 28.4198 28.8147 29.0487 k = 0.0000 0.3849 0.0000 ( 1114 PWs) bands (ev): -20.9521 -12.8929 -8.7820 -7.2711 4.1523 5.0183 5.7952 5.9712 7.0237 8.0209 8.7795 11.8688 13.0616 15.1462 15.9669 16.4953 16.6236 17.0244 18.3134 18.3502 18.7358 20.5236 20.7714 21.6830 23.4308 24.4469 25.3830 25.5852 26.9361 27.1650 27.7368 27.9045 k = 0.0000 0.4811 0.0000 ( 1104 PWs) bands (ev): -19.4167 -15.2087 -9.3045 -5.6246 1.7078 6.7608 7.0865 7.8267 8.0317 10.0112 10.7899 12.4206 13.1094 13.4177 13.7344 15.0223 15.1487 15.9630 17.4538 19.3801 19.4310 19.4481 20.5211 20.9941 21.6260 22.5728 25.3763 25.8948 26.1999 26.6430 26.8348 27.2437 k = 0.0000-0.5774 0.0000 ( 1114 PWs) bands (ev): -18.0396 -16.8588 -9.4820 -4.6705 0.4647 6.6937 9.5097 9.6000 10.2800 10.3319 10.4901 10.5447 12.2354 12.5522 13.1920 13.2535 15.3003 16.5032 17.2650 17.3580 18.9911 20.7179 20.7630 21.7714 21.9276 22.4699 23.9288 24.8907 25.9215 26.3792 26.9614 26.9927 k = 0.0833 0.1443 0.0000 ( 1135 PWs) bands (ev): -23.2533 -10.0397 -7.6255 -6.7463 2.0498 2.7907 3.0127 5.0719 5.8215 8.1041 9.0538 9.3464 9.8766 10.1787 13.8118 14.4449 15.9180 20.7052 23.0505 23.2074 23.4599 25.6000 26.9737 27.1688 27.9268 27.9758 28.1527 28.1908 28.4243 30.1973 30.6053 30.6832 k = 0.0833 0.2406 0.0000 ( 1114 PWs) bands (ev): -22.5385 -9.4163 -9.1569 -7.9168 2.9647 3.7042 3.9255 5.9677 6.7208 7.8592 8.2165 9.9283 11.0440 11.1842 15.1782 15.3577 16.7980 19.3716 22.3611 22.4642 23.1809 23.2216 23.8911 24.3976 24.7831 25.4920 26.1601 26.1747 26.6634 27.0581 28.5351 29.0543 k = 0.0833 0.3368 0.0000 ( 1108 PWs) bands (ev): -21.4773 -11.6663 -8.9248 -7.8717 4.3354 5.0062 5.2932 5.4212 7.3376 7.8703 8.1789 11.2018 12.3952 13.4810 15.7714 16.8674 17.8209 18.0831 18.5464 19.3402 19.7226 21.3666 22.2696 23.2018 23.7402 24.1310 24.5952 24.8920 25.0098 26.2251 26.7714 27.2385 k = 0.0833 0.4330 0.0000 ( 1115 PWs) bands (ev): -20.0915 -14.0024 -9.6331 -6.2753 2.7876 6.1575 6.9088 7.1067 7.6697 9.1009 9.8961 12.7332 13.8645 14.1648 14.6488 15.0786 15.9825 16.7089 17.7981 18.3045 19.3525 19.7331 20.6084 21.4424 22.7965 23.3748 23.4214 23.8663 24.0857 25.8305 25.8368 26.3104 k = 0.0833 0.5292 0.0000 ( 1121 PWs) bands (ev): -18.4690 -16.1372 -10.0012 -4.7727 0.7648 7.4841 8.4282 9.1600 9.3844 11.1029 11.1952 11.8334 12.0592 12.1358 13.5004 14.6940 14.7980 16.2671 16.5682 18.2983 18.8064 20.0535 20.9970 21.5995 22.3489 22.5808 22.9027 23.3142 23.5224 25.0889 25.2251 25.8660 k = 0.1667 0.2887 0.0000 ( 1118 PWs) bands (ev): -21.6553 -10.9217 -9.3627 -8.0731 4.1074 4.8425 5.0662 5.8592 7.0813 7.8511 9.4796 10.9506 11.3253 12.1882 15.4277 17.4819 17.7497 17.8721 20.7625 20.9636 21.1863 21.6863 21.7508 22.0204 23.1473 23.3336 24.1898 24.7247 24.7526 24.9212 26.3582 27.2789 k = 0.1667 0.3849 0.0000 ( 1114 PWs) bands (ev): -20.4362 -12.7657 -10.5792 -6.6076 3.6042 5.7036 6.4288 6.6600 8.6011 9.3941 9.7633 12.1222 12.8054 13.7302 14.5243 16.8931 17.5843 17.7666 18.5509 19.2777 19.4172 19.7816 20.0158 20.6533 20.6745 21.7878 22.4959 23.5026 23.9168 24.9149 25.0558 25.8357 k = 0.1667 0.4811 0.0000 ( 1116 PWs) bands (ev): -18.9224 -14.8539 -11.2351 -4.9405 1.3901 7.7447 8.4258 8.6992 9.5245 10.3685 11.4437 12.3914 12.8234 13.9571 14.1890 15.2794 15.5713 15.8974 16.8103 17.8728 18.9463 19.5463 19.8837 20.1115 20.8096 20.8235 21.4182 22.4229 22.6199 23.9451 24.9861 25.0037 k = 0.1667 0.5774 0.0000 ( 1122 PWs) bands (ev): -17.5765 -16.4177 -11.4476 -3.9326 0.2002 9.4185 10.1479 10.2564 10.2912 11.0204 11.1421 11.2027 11.9282 13.2357 13.7591 13.8631 14.4520 17.1780 17.2507 17.7849 18.0349 18.7329 19.5924 19.6268 19.6992 21.5460 21.9261 22.5399 22.5828 23.5044 23.7185 25.4914 k = 0.2500 0.4330 0.0000 ( 1120 PWs) bands (ev): -19.0835 -13.9338 -12.1813 -4.9952 1.6879 7.5174 8.1566 8.4731 10.0160 11.1890 11.7755 12.0437 12.4338 14.9357 15.4137 16.0479 16.1021 16.5028 16.9750 17.0043 17.1481 18.6476 19.2557 19.6370 19.8328 20.5531 20.7348 22.4429 23.0680 23.7428 23.8523 24.9596 k = 0.2500 0.5292 0.0000 ( 1120 PWs) bands (ev): -17.5170 -15.4540 -13.0049 -3.3576 -0.0754 9.5606 9.7475 10.7118 11.0200 11.7925 12.1678 13.0238 13.2599 13.3908 13.7166 15.2602 15.6418 15.7119 16.2513 16.6719 17.0351 17.2263 17.6520 18.5903 19.3953 20.0313 20.4714 21.5814 22.0712 23.1771 23.6409 24.6004 k = 0.3333 0.5774 0.0000 ( 1098 PWs) bands (ev): -16.2128 -16.1062 -13.9919 -1.7785 -1.5732 9.3146 11.8316 11.8895 12.1028 13.0223 13.0434 13.0820 13.0877 13.1075 13.6012 14.9081 15.0087 15.2776 15.2850 15.3411 16.4013 17.0852 17.1833 18.0973 19.1854 19.1932 20.7639 20.8563 20.8884 21.7052 24.5100 24.5125 k = 0.0833 0.0481 0.0000 ( 1133 PWs) bands (ev): -23.6121 -10.4814 -6.5599 -5.9352 1.5923 2.3332 2.5564 4.6207 5.3715 7.8945 8.2609 8.6148 9.7220 11.0902 13.0868 14.0431 15.4721 20.6451 22.4732 22.6640 25.6864 26.3058 28.0461 29.3165 30.2307 30.2593 30.6568 31.2069 31.7848 32.1874 32.4939 32.7340 k = 0.1667 0.0962 0.0000 ( 1131 PWs) bands (ev): -23.0750 -9.8151 -8.3086 -6.8349 2.2784 3.0195 3.2407 5.2973 6.0448 7.7836 9.2055 9.3579 10.3021 10.4009 14.0476 14.6497 16.1390 20.7353 23.0581 23.2286 23.6811 24.4045 24.7461 25.5768 25.7599 27.7823 28.3998 29.3491 29.7211 30.1673 30.2260 30.7361 k = 0.2500 0.1443 0.0000 ( 1112 PWs) bands (ev): -22.1840 -10.5741 -8.7088 -7.8354 3.4214 4.1583 4.3808 6.3636 6.8881 7.1216 7.5229 10.3770 11.5151 13.1346 15.2884 15.5793 17.2303 19.2483 20.2313 21.1741 21.2403 22.7011 22.8323 23.8127 24.3309 24.4150 26.3021 27.5204 28.1061 28.4192 28.7962 29.0588 k = 0.3333 0.1925 0.0000 ( 1114 PWs) bands (ev): -20.9553 -12.9788 -8.6591 -7.2318 4.0650 5.0181 5.7883 5.9716 7.0842 8.0169 8.7789 11.8705 13.0613 15.1266 15.9994 16.3051 16.6240 17.0321 18.3500 18.3646 18.7231 20.5518 20.8390 21.6907 23.4358 24.5301 25.3810 25.5433 26.9383 27.1502 27.7380 27.8909 k = 0.4167 0.2406 0.0000 ( 1104 PWs) bands (ev): -19.4150 -15.2834 -9.1923 -5.5288 1.5560 6.8021 7.0878 7.8247 8.0309 10.0100 10.7888 12.4127 13.1150 13.4137 13.7418 15.0204 15.1618 15.9548 17.4914 19.1934 19.4540 19.4562 20.5155 20.9978 21.6452 22.7062 25.3790 25.8958 26.2055 26.6466 26.8255 27.2459 k =-0.5000-0.2887 0.0000 ( 1114 PWs) bands (ev): -17.9812 -16.9849 -9.3738 -4.5237 0.2582 6.7325 9.5162 9.5893 10.2745 10.3365 10.4944 10.5354 12.2362 12.5589 13.2003 13.2370 15.3277 16.5117 17.2875 17.3254 19.0265 20.5225 20.7686 21.9343 21.9384 22.3783 23.9285 25.1064 25.9320 26.3710 26.9440 26.9655 k =-0.0833 0.1443 0.0000 ( 1135 PWs) bands (ev): -23.2526 -10.0450 -7.4098 -6.9723 2.0496 2.7904 3.0124 5.0712 5.8197 7.8111 9.0524 9.7067 9.9124 10.1780 13.7751 14.4403 15.9186 20.6696 23.0516 23.1914 23.4357 25.5901 26.9724 27.1696 27.9248 27.9669 28.1567 28.1931 28.4710 30.1591 30.6167 30.6803 k =-0.0833 0.2406 0.0000 ( 1114 PWs) bands (ev): -22.5373 -9.3262 -9.1665 -8.0139 2.9644 3.7037 3.9250 5.9669 6.7168 7.9042 8.0575 9.9240 11.0689 11.3635 15.1648 15.3490 16.7989 19.3362 22.3602 22.4808 23.1783 23.2197 23.8929 24.3827 24.7477 25.4934 26.1550 26.1709 26.6727 27.0637 28.5454 29.0567 k = 0.2500 0.0481 0.0000 ( 1114 PWs) bands (ev): -22.5392 -9.4984 -9.1507 -7.8223 2.9647 3.7048 3.9255 5.9701 6.7212 7.8310 8.2927 9.9263 11.0125 11.1054 15.1804 15.3591 16.7962 19.3987 22.3859 22.4687 23.1734 23.2498 23.8843 24.4018 24.7523 25.5081 26.1604 26.1811 26.6911 27.0384 28.5456 29.0621 k =-0.0833 0.3368 0.0000 ( 1108 PWs) bands (ev): -21.4759 -11.6361 -8.9588 -7.8862 4.3350 5.0145 5.2925 5.4571 7.3342 7.8062 8.1722 11.1940 12.3981 13.5409 15.7433 16.8982 17.8392 18.0865 18.5485 19.3339 19.7270 21.3415 22.2717 23.2294 23.7222 24.1210 24.5822 24.8862 25.0164 26.2249 26.7792 27.2378 k = 0.3333 0.0962 0.0000 ( 1108 PWs) bands (ev): -21.4790 -11.7509 -8.8155 -7.8512 4.3352 5.0144 5.2929 5.3616 7.3312 7.9064 8.2009 11.2005 12.3973 13.3849 15.7920 16.8026 17.8486 18.0833 18.5524 19.3410 19.7655 21.3495 22.3261 23.2274 23.7208 24.1322 24.5749 24.8901 25.0103 26.2825 26.7946 27.2427 k =-0.0833 0.4330 0.0000 ( 1115 PWs) bands (ev): -20.0903 -13.9927 -9.6444 -6.2950 2.8268 6.1565 6.9068 7.1029 7.6420 9.0958 9.8981 12.7185 13.8633 14.1665 14.6606 15.0774 15.9780 16.7063 17.7812 18.3225 19.3751 19.7460 20.6364 21.4150 22.7875 23.3863 23.4298 23.8373 24.0971 25.8269 25.8537 26.3134 k = 0.4167 0.1443 0.0000 ( 1115 PWs) bands (ev): -20.0926 -14.0762 -9.5281 -6.2212 2.6903 6.1567 6.9057 7.1059 7.7148 9.0977 9.8964 12.7374 13.8500 14.1569 14.6753 15.0713 16.0015 16.6634 17.7968 18.2338 19.3625 19.7369 20.6249 21.4230 22.7968 23.4486 23.4717 23.8561 24.1010 25.7853 25.8368 26.3135 k =-0.0833 0.5292 0.0000 ( 1121 PWs) bands (ev): -18.4687 -16.1347 -10.0042 -4.7860 0.7848 7.4728 8.4299 9.1567 9.3855 11.1021 11.1875 11.8388 12.0592 12.1367 13.5078 14.6913 14.7824 16.2702 16.5859 18.2879 18.7815 20.0516 21.0285 21.6450 22.3502 22.5593 22.8733 23.2931 23.5125 25.1100 25.2934 25.8622 k = 0.5000 0.1925 0.0000 ( 1121 PWs) bands (ev): -18.4517 -16.2225 -9.8994 -4.6419 0.5813 7.5255 8.4281 9.1579 9.3841 11.0979 11.1948 11.8410 12.0634 12.1260 13.5235 14.6874 14.8034 16.2657 16.5947 18.2866 18.7940 19.9659 21.0068 21.5910 22.3526 22.5894 22.9087 23.2977 23.5181 25.1191 25.3749 25.8663 k =-0.1667 0.2887 0.0000 ( 1118 PWs) bands (ev): -21.6525 -10.7724 -9.5259 -8.0952 4.1071 4.8410 5.0656 5.9413 7.0770 7.8447 9.1718 10.9394 11.6468 12.1903 15.3782 17.5544 17.7550 17.8754 20.7495 20.9582 21.1847 21.6719 21.7434 22.0049 23.1407 23.3418 24.1761 24.7290 24.7371 24.9271 26.3388 27.2803 k =-0.1667 0.3849 0.0000 ( 1114 PWs) bands (ev): -20.4339 -12.7027 -10.6504 -6.6464 3.6937 5.7032 6.4249 6.6591 8.5914 9.3469 9.6713 12.0919 12.9030 13.7336 14.5172 16.9016 17.5787 17.7831 18.5645 19.3064 19.4520 19.7765 20.0318 20.6308 20.6708 21.7969 22.4959 23.4514 23.8949 24.9486 25.0772 25.8432 k = 0.4167 0.0481 0.0000 ( 1114 PWs) bands (ev): -20.4369 -12.8228 -10.5106 -6.5905 3.5696 5.7033 6.4270 6.6596 8.5995 9.3940 9.8118 12.1253 12.7559 13.7244 14.5449 16.8802 17.5831 17.7460 18.5526 19.3017 19.4239 19.7722 19.9942 20.6421 20.6745 21.8313 22.5076 23.4467 23.9039 25.0167 25.0614 25.7893 k =-0.1667 0.4811 0.0000 ( 1116 PWs) bands (ev): -18.9209 -14.8361 -11.2566 -4.9768 1.4528 7.7439 8.4184 8.6962 9.4830 10.3498 11.4489 12.3935 12.8221 13.9556 14.1818 15.2943 15.5753 15.8919 16.7996 17.8798 18.9484 19.5458 19.8933 20.1114 20.8109 20.8305 21.4460 22.4249 22.6322 23.8906 24.9741 25.1098 k = 0.5000 0.0962 0.0000 ( 1116 PWs) bands (ev): -18.9194 -14.9230 -11.1511 -4.8786 1.2909 7.7436 8.4245 8.6975 9.5743 10.3715 11.4465 12.4229 12.8048 13.9519 14.1888 15.2909 15.5870 15.8629 16.7985 17.8584 18.9498 19.5476 19.8919 20.1172 20.7755 20.7961 21.3936 22.4333 22.6422 23.8993 24.9892 25.0711 k = 0.5833 0.1443 0.0000 ( 1122 PWs) bands (ev): -17.5103 -16.5533 -11.3570 -3.7620 -0.0215 9.4771 10.1570 10.2430 10.3115 11.0251 11.1479 11.1919 11.9432 13.2424 13.7735 13.8414 14.4558 17.1861 17.3034 17.7308 18.0155 18.7328 19.5975 19.6386 19.6895 21.5527 21.7911 22.5302 22.5897 23.4891 23.6774 25.6837 k =-0.2500 0.4330 0.0000 ( 1120 PWs) bands (ev): -19.0828 -13.8259 -12.2990 -5.0753 1.8228 7.5174 8.1455 8.4727 9.9870 11.1423 11.5385 12.0245 12.6458 14.9459 15.4229 16.0710 16.0887 16.5060 16.9702 17.0434 17.1198 18.6505 19.2419 19.6818 19.8074 20.5672 20.7658 22.4425 23.1475 23.7305 23.8370 24.9023 k =-0.2500 0.5292 0.0000 ( 1120 PWs) bands (ev): -17.5233 -15.4172 -13.0381 -3.4321 0.0201 9.5322 9.7478 10.7099 11.0247 11.7511 12.1720 13.0309 13.2605 13.3975 13.7156 15.2426 15.6409 15.7102 16.2447 16.6694 17.0605 17.2334 17.6417 18.5974 19.3880 20.0171 20.5036 21.6179 22.0694 23.1958 23.6488 24.5840 k = 0.5833 0.0481 0.0000 ( 1120 PWs) bands (ev): -17.5005 -15.5254 -12.9430 -3.2684 -0.1866 9.5738 9.7470 10.7109 11.0280 11.8444 12.1524 13.0314 13.2667 13.3825 13.7108 15.2554 15.6409 15.7079 16.2521 16.6663 17.0731 17.2220 17.6146 18.6020 19.3880 20.0198 20.4574 21.5395 22.0689 23.1957 23.6483 24.5197 highest occupied, lowest unoccupied level (ev): -1.7785 -1.5732 ! total energy = -33.33224841 Ry estimated scf accuracy < 0.00000013 Ry convergence has been achieved in 1 iterations Using ACE for calculation of exact exchange !! total energy = -33.33224844 Ry Harris-Foulkes estimate = -33.33224855 Ry est. exchange err (dexx) = 0.00000003 Ry - averaged Fock potential = 2.65160086 Ry + Fock energy (ACE) = -1.32577237 Ry EXX self-consistency reached Writing output data file ./outdir/graphene.save/ init_run : 0.48s CPU 0.51s WALL ( 1 calls) electrons : 16.12s CPU 16.98s WALL ( 4 calls) Called by init_run: wfcinit : 0.27s CPU 0.29s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) hinit0 : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 13.08s CPU 13.78s WALL ( 15 calls) sum_band : 1.94s CPU 2.06s WALL ( 15 calls) v_of_rho : 0.34s CPU 0.35s WALL ( 16 calls) newd : 0.06s CPU 0.06s WALL ( 15 calls) PAW_pot : 0.55s CPU 0.56s WALL ( 16 calls) mix_rho : 0.01s CPU 0.01s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.45s WALL ( 7009 calls) cegterg : 12.89s CPU 13.57s WALL ( 645 calls) Called by *egterg: cdiaghg : 3.16s CPU 3.21s WALL ( 2341 calls) h_psi : 8.46s CPU 9.08s WALL ( 2556 calls) s_psi : 0.08s CPU 0.09s WALL ( 2556 calls) g_psi : 0.08s CPU 0.08s WALL ( 1868 calls) Called by h_psi: h_psi:calbec : 0.14s CPU 0.15s WALL ( 2556 calls) vloc_psi : 7.93s CPU 8.51s WALL ( 2556 calls) add_vuspsi : 0.09s CPU 0.10s WALL ( 2556 calls) General routines calbec : 0.42s CPU 0.45s WALL ( 5670 calls) fft : 0.09s CPU 0.10s WALL ( 197 calls) ffts : 0.00s CPU 0.00s WALL ( 31 calls) fftw : 8.73s CPU 9.38s WALL ( 127228 calls) fftc : 5875.32s CPU 6098.06s WALL (50724864 calls) fftcw : 1.15s CPU 1.22s WALL ( 16512 calls) interpolate : 0.01s CPU 0.01s WALL ( 16 calls) Parallel routines fft_scatt_xy : 630.51s CPU 640.64s WALL (50868832 calls) fft_scatt_yz : 2213.99s CPU 2282.50s WALL (50868832 calls) EXX routines exx_grid : 0.01s CPU 0.01s WALL ( 1 calls) exxinit : 4.29s CPU 4.50s WALL ( 4 calls) vexx : 34550.49s CPU 35042.89s WALL ( 172 calls) matcalc : 0.23s CPU 0.25s WALL ( 2297 calls) aceupdate : 0.02s CPU 0.02s WALL ( 172 calls) vexxace : 0.35s CPU 0.37s WALL ( 1824 calls) aceinit : 34550.55s CPU 35042.95s WALL ( 172 calls) EXX+US routines becxx : 0.00s CPU 0.00s WALL ( 4 calls) addusxx : 11651.99s CPU 11833.04s WALL (25362432 calls) newdxx : 15342.96s CPU 15426.50s WALL (25362432 calls) qvan_init : 23.20s CPU 23.77s WALL ( 24768 calls) nlxx_pot : 0.38s CPU 0.41s WALL ( 5504 calls) EXX+PAW routines PAW_newdxx : 441.05s CPU 464.68s WALL (25362432 calls) PWSCF : 9h36m CPU 9h44m WALL This run was terminated on: 5:29:39 22Jul2021 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=