Program PWSCF v.6.1 (svn rev. 13369) starts on 22Oct2017 at 0: 6: 2 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); 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 & OpenMP), running on 32 processor cores Number of MPI processes: 32 Threads/MPI process: 1 R & G space division: proc/nbgrp/npool/nimage = 32 Reading input from PnP_new.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized file N.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 349 140 37 24267 6142 841 Max 350 141 38 24270 6145 844 Sum 11191 4483 1189 776583 196559 26939 bravais-lattice index = 4 lattice parameter (alat) = 23.2550 a.u. unit-cell volume = 8850.3624 (a.u.)^3 number of atoms/cell = 45 number of atomic types = 2 number of electrons = 182.00 number of Kohn-Sham states= 109 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 300.0000 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) nstep = 50 celldm(1)= 23.254970 celldm(2)= 0.000000 celldm(3)= 0.812612 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 0.812612 ) 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 1.230600 ) PseudoPot. # 1 for C read from file: ./C.pbe-rrkjus.UPF MD5 check sum: 00fb224312de0c5b6853bd333518df6f Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 627 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: ./N.pbe-rrkjus.UPF MD5 check sum: 0c3fbe5807a93f9ba59d5a7019aa238b Pseudo is Ultrasoft, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1257 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) N 5.00 14.00670 N ( 1.00) 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0511643 0.0282746 0.4063059 ) 2 C tau( 2) = ( -0.0380278 0.2141348 0.4063059 ) 3 C tau( 3) = ( -0.1226861 0.3898276 0.4063059 ) 4 C tau( 4) = ( -0.2257246 0.5616462 0.4063059 ) 5 C tau( 5) = ( -0.3479918 0.7204488 0.4063059 ) 6 C tau( 6) = ( 0.2515463 0.0315325 0.4063059 ) 7 C tau( 7) = ( 0.1525491 0.2004950 0.4063059 ) 8 C tau( 8) = ( 0.0842477 0.3876724 0.4063059 ) 9 C tau( 9) = ( -0.0223825 0.5639305 0.4063059 ) 10 C tau( 10) = ( -0.1400405 0.7361366 0.4063059 ) 11 C tau( 11) = ( 0.4501955 0.0580585 0.4063059 ) 12 C tau( 12) = ( 0.3354102 0.2240466 0.4063059 ) 13 C tau( 13) = ( 0.1787549 0.5803262 0.4063059 ) 14 C tau( 14) = ( 0.0539351 0.7492308 0.4063059 ) 15 C tau( 15) = ( 0.6510810 0.0584741 0.4063059 ) 16 C tau( 16) = ( 0.5493933 0.2386929 0.4063059 ) 17 C tau( 17) = ( 0.2496925 0.7505198 0.4063059 ) 18 C tau( 18) = ( 0.8566033 0.0427965 0.4063059 ) 19 C tau( 19) = ( 0.7608184 0.2197330 0.4063059 ) 20 C tau( 20) = ( 0.6773559 0.3915387 0.4063059 ) 21 C tau( 21) = ( 0.5655627 0.5381424 0.4063059 ) 22 C tau( 22) = ( 0.4459891 0.7162649 0.4063059 ) 23 C tau( 23) = ( 0.0538095 0.1457858 0.4063059 ) 24 C tau( 24) = ( -0.0224997 0.3310455 0.4063059 ) 25 C tau( 25) = ( -0.1226166 0.5052099 0.4063059 ) 26 C tau( 26) = ( -0.2389895 0.6753354 0.4063059 ) 27 C tau( 27) = ( -0.3488960 0.8365784 0.4063059 ) 28 C tau( 28) = ( 0.2495727 0.1444531 0.4063059 ) 29 C tau( 29) = ( 0.1787079 0.3146280 0.4063059 ) 30 C tau( 30) = ( 0.0842894 0.5072682 0.4063059 ) 31 C tau( 31) = ( -0.0378486 0.6808471 0.4063059 ) 32 C tau( 32) = ( -0.1433359 0.8522390 0.4063059 ) 33 C tau( 33) = ( 0.4458855 0.1787807 0.4063059 ) 34 C tau( 34) = ( 0.1526885 0.6944770 0.4063059 ) 35 C tau( 35) = ( 0.0511953 0.8667415 0.4063059 ) 36 C tau( 36) = ( 0.6518163 0.1746534 0.4063059 ) 37 C tau( 37) = ( 0.5654368 0.3570619 0.4063059 ) 38 N tau( 38) = ( 0.3355308 0.6708974 0.4063059 ) 39 C tau( 39) = ( 0.2515272 0.8634547 0.4063059 ) 40 C tau( 40) = ( 0.8597886 0.1588946 0.4063059 ) 41 C tau( 41) = ( 0.7741701 0.3334176 0.4063059 ) 42 C tau( 42) = ( 0.6774280 0.5035897 0.4063059 ) 43 C tau( 43) = ( 0.5495862 0.6564666 0.4063059 ) 44 C tau( 44) = ( 0.4501617 0.8369852 0.4063059 ) 45 N tau( 45) = ( 0.2907792 0.3276363 0.4063059 ) number of k points= 20 Marzari-Vanderbilt smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556 k( 2) = ( 0.0000000 0.1924501 0.0000000), wk = 0.1111111 k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.1111111 k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0555556 k( 5) = ( 0.1666667 0.2886751 0.0000000), wk = 0.1111111 k( 6) = ( 0.1666667 0.4811252 0.0000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.5773503 0.0000000), wk = 0.1111111 k( 8) = ( -0.1666667 0.0962250 0.0000000), wk = 0.1111111 k( 9) = ( 0.1666667 0.0962250 0.0000000), wk = 0.1111111 k( 10) = ( -0.3333333 0.1924501 0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.1924501 0.0000000), wk = 0.1111111 k( 12) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0555556 k( 13) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0555556 k( 14) = ( -0.1666667 0.2886751 0.0000000), wk = 0.1111111 k( 15) = ( 0.3333333 0.0000000 0.0000000), wk = 0.1111111 k( 16) = ( -0.1666667 0.4811252 0.0000000), wk = 0.1111111 k( 17) = ( -0.3333333 0.3849002 0.0000000), wk = 0.1111111 k( 18) = ( 0.5000000 0.0962250 0.0000000), wk = 0.1111111 k( 19) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.1111111 k( 20) = ( 0.5000000 -0.0962250 0.0000000), wk = 0.1111111 Dense grid: 776583 G-vectors FFT dimensions: ( 135, 135, 108) Smooth grid: 196559 G-vectors FFT dimensions: ( 81, 81, 72) Estimated max dynamical RAM per process > 57.13MB Estimated total allocated dynamical RAM > 1828.10MB Initial potential from superposition of free atoms starting charge 181.99772, renormalised to 182.00000 negative rho (up, down): 3.403E-06 0.000E+00 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 425.2 secs per-process dynamical memory: 58.6 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 2.794E-05 0.000E+00 total cpu time spent up to now is 1349.7 secs total energy = -527.57709038 Ry Harris-Foulkes estimate = -530.41244577 Ry estimated scf accuracy < 4.53334951 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 4.3 negative rho (up, down): 2.648E-03 0.000E+00 total cpu time spent up to now is 2366.1 secs total energy = -525.58540478 Ry Harris-Foulkes estimate = -529.58591773 Ry estimated scf accuracy < 10.02072519 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 6.2 negative rho (up, down): 1.777E-03 0.000E+00 total cpu time spent up to now is 3352.5 secs total energy = -528.02617105 Ry Harris-Foulkes estimate = -529.64348399 Ry estimated scf accuracy < 5.64761738 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 4.2 negative rho (up, down): 1.290E-03 0.000E+00 total cpu time spent up to now is 4116.7 secs total energy = -528.45616565 Ry Harris-Foulkes estimate = -528.81664964 Ry estimated scf accuracy < 1.15767083 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-04, avg # of iterations = 5.0 negative rho (up, down): 9.990E-04 0.000E+00 total cpu time spent up to now is 4893.6 secs total energy = -528.54447471 Ry Harris-Foulkes estimate = -528.67994774 Ry estimated scf accuracy < 0.83946190 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 2.4 negative rho (up, down): 6.806E-04 0.000E+00 total cpu time spent up to now is 5566.1 secs total energy = -528.57488365 Ry Harris-Foulkes estimate = -528.62030477 Ry estimated scf accuracy < 0.38787612 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 2.8 negative rho (up, down): 5.130E-04 0.000E+00 total cpu time spent up to now is 6251.9 secs total energy = -528.56803750 Ry Harris-Foulkes estimate = -528.59365566 Ry estimated scf accuracy < 0.18258987 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 4.8 negative rho (up, down): 3.833E-04 0.000E+00 total cpu time spent up to now is 7000.6 secs total energy = -528.55748432 Ry Harris-Foulkes estimate = -528.57713669 Ry estimated scf accuracy < 0.09250303 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-05, avg # of iterations = 5.7 negative rho (up, down): 2.612E-04 0.000E+00 total cpu time spent up to now is 7797.3 secs total energy = -528.55841313 Ry Harris-Foulkes estimate = -528.56394831 Ry estimated scf accuracy < 0.03409463 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-05, avg # of iterations = 4.5 negative rho (up, down): 1.461E-04 0.000E+00 total cpu time spent up to now is 8547.0 secs total energy = -528.55997178 Ry Harris-Foulkes estimate = -528.56145984 Ry estimated scf accuracy < 0.00552462 Ry iteration # 11 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-06, avg # of iterations = 5.3 negative rho (up, down): 1.101E-04 0.000E+00 total cpu time spent up to now is 9406.2 secs total energy = -528.56068669 Ry Harris-Foulkes estimate = -528.56087071 Ry estimated scf accuracy < 0.00059905 Ry iteration # 12 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 2.2 negative rho (up, down): 1.041E-04 0.000E+00 total cpu time spent up to now is 10159.8 secs total energy = -528.56077702 Ry Harris-Foulkes estimate = -528.56082337 Ry estimated scf accuracy < 0.00013102 Ry iteration # 13 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-08, avg # of iterations = 2.0 negative rho (up, down): 1.037E-04 0.000E+00 total cpu time spent up to now is 10887.9 secs total energy = -528.56079872 Ry Harris-Foulkes estimate = -528.56080611 Ry estimated scf accuracy < 0.00001988 Ry iteration # 14 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 2.4 negative rho (up, down): 1.037E-04 0.000E+00 total cpu time spent up to now is 11668.4 secs total energy = -528.56080174 Ry Harris-Foulkes estimate = -528.56080373 Ry estimated scf accuracy < 0.00000496 Ry iteration # 15 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-09, avg # of iterations = 3.0 negative rho (up, down): 1.037E-04 0.000E+00 total cpu time spent up to now is 12481.2 secs total energy = -528.56080258 Ry Harris-Foulkes estimate = -528.56080324 Ry estimated scf accuracy < 0.00000195 Ry iteration # 16 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.0 negative rho (up, down): 1.037E-04 0.000E+00 total cpu time spent up to now is 13194.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24495 PWs) bands (ev): -20.6798 -20.4666 -19.9935 -19.5809 -19.4507 -19.2671 -19.0274 -18.1121 -17.8257 -17.6120 -17.3817 -17.3138 -17.2725 -16.9811 -16.7377 -16.5286 -16.2828 -15.7183 -15.1752 -14.6484 -14.6371 -14.3993 -14.2500 -13.8871 -13.7334 -13.4600 -13.3040 -13.0794 -12.8790 -12.5000 -12.3088 -11.9183 -11.6515 -11.2628 -11.0137 -10.0860 -9.9766 -9.9055 -9.7925 -9.6619 -9.5842 -9.4299 -9.3240 -9.1423 -9.0807 -8.5423 -8.4843 -8.3954 -8.2104 -8.1595 -8.0155 -7.9035 -7.6597 -7.5472 -7.5078 -7.3719 -7.2460 -7.2459 -7.1024 -7.0504 -7.0355 -6.9745 -6.9101 -6.7068 -6.6341 -6.4230 -5.8785 -5.7912 -5.6246 -5.4970 -5.3915 -5.3389 -5.2407 -5.0230 -4.9981 -4.8700 -4.8047 -4.6304 -4.5012 -4.4163 -4.4113 -4.1134 -3.9494 -3.9169 -3.4834 -2.8539 -2.5044 -2.4544 -2.2493 -2.0485 -1.7712 -1.4457 -1.0008 -0.5591 -0.1856 0.1126 0.5992 0.8939 1.1214 1.6622 1.7652 2.3054 2.3239 2.3818 2.7525 3.1267 3.4242 3.4735 3.5316 k = 0.0000 0.1925 0.0000 ( 24571 PWs) bands (ev): -20.6704 -20.4713 -20.0217 -19.6069 -19.4687 -19.1714 -18.9624 -18.1725 -17.9266 -17.7082 -17.4730 -17.3948 -17.0393 -16.9130 -16.7046 -16.4701 -16.1762 -15.6446 -15.2036 -14.8432 -14.8172 -14.4618 -14.3918 -13.7987 -13.6187 -13.3671 -13.2271 -13.0324 -12.9451 -12.4572 -12.2194 -11.9841 -11.4840 -11.2187 -10.8972 -10.3695 -10.2625 -10.1396 -9.8983 -9.6413 -9.5407 -9.4193 -9.1087 -9.0373 -8.8725 -8.6150 -8.4598 -8.4279 -8.3107 -8.1098 -7.8738 -7.8167 -7.7433 -7.6475 -7.6165 -7.4263 -7.3840 -7.1610 -7.1008 -7.0304 -6.9367 -6.9207 -6.7932 -6.6296 -6.4574 -6.3998 -5.9699 -5.8365 -5.6749 -5.6267 -5.5142 -5.4821 -5.2596 -5.0567 -4.8317 -4.7860 -4.6780 -4.6451 -4.5974 -4.4395 -4.4237 -4.0292 -3.9839 -3.7576 -3.4451 -2.8387 -2.6834 -2.5268 -2.3611 -1.9735 -1.7946 -1.4479 -1.0002 -0.5425 -0.0926 0.2267 0.6311 0.8581 1.0140 1.5821 1.9041 2.0920 2.3574 2.4508 2.6824 3.1757 3.2378 3.3343 3.4211 k = 0.0000 0.3849 0.0000 ( 24565 PWs) bands (ev): -20.6489 -20.4826 -20.0761 -19.6309 -19.4965 -18.9881 -18.7895 -18.3306 -18.2176 -17.6770 -17.5843 -17.4065 -17.2117 -16.5567 -16.5053 -16.2584 -16.0135 -15.5410 -15.4778 -15.1649 -14.9831 -14.6054 -14.4482 -13.8451 -13.6148 -13.3910 -13.0892 -12.9291 -12.5772 -12.4968 -12.0719 -11.8678 -11.3016 -11.1572 -10.8509 -10.8088 -10.5751 -10.3772 -10.0368 -9.6852 -9.6007 -9.3373 -9.0821 -8.9112 -8.6770 -8.5908 -8.4113 -8.3917 -8.2394 -8.0390 -8.0322 -8.0187 -7.7262 -7.6679 -7.5715 -7.4557 -7.3614 -7.0685 -7.0099 -6.9368 -6.9212 -6.8032 -6.6879 -6.5098 -6.3990 -6.2722 -6.1599 -6.0127 -5.8060 -5.7501 -5.6363 -5.4321 -5.2497 -5.0717 -4.9740 -4.9479 -4.7574 -4.6768 -4.4480 -4.2850 -4.1343 -4.0495 -3.8756 -3.5182 -3.4138 -3.0464 -2.8061 -2.7769 -2.4604 -1.9960 -1.7395 -1.4552 -0.9978 -0.5378 0.0843 0.3909 0.7239 0.8256 0.9976 1.3660 1.7971 2.0417 2.3379 2.4553 2.7366 2.8892 3.1734 3.3214 3.4339 k = 0.0000-0.5774 0.0000 ( 24604 PWs) bands (ev): -20.6361 -20.4898 -20.1024 -19.6369 -19.5079 -18.8770 -18.5822 -18.4844 -18.4254 -17.6731 -17.5621 -17.4160 -17.3284 -16.5493 -16.0963 -16.0056 -15.9303 -15.8382 -15.7461 -15.1983 -14.9201 -14.7632 -14.4320 -13.9596 -13.6038 -13.3782 -13.0964 -12.8861 -12.5140 -12.1087 -12.0284 -11.8612 -11.3281 -11.1761 -11.0967 -10.8390 -10.6174 -10.3783 -10.1492 -9.7215 -9.5749 -9.2939 -9.1115 -8.9101 -8.7854 -8.5998 -8.3302 -8.3179 -8.1637 -8.1272 -8.0008 -7.9028 -7.7466 -7.6881 -7.5992 -7.5435 -7.3628 -7.0605 -6.9621 -6.8597 -6.7714 -6.6489 -6.5375 -6.4962 -6.4139 -6.4050 -6.2855 -6.2710 -5.8960 -5.6980 -5.4116 -5.3545 -5.2472 -5.2385 -5.1235 -5.0151 -4.7826 -4.6851 -4.4667 -4.2336 -4.0794 -3.7221 -3.6180 -3.5949 -3.5041 -3.2979 -2.8934 -2.7889 -2.4967 -2.0397 -1.6906 -1.4602 -0.9960 -0.5535 0.2422 0.3289 0.7291 0.9283 1.1261 1.3004 1.5246 1.9799 2.3262 2.5664 2.7134 2.8757 3.0808 3.2871 3.3983 k = 0.1667 0.2887 0.0000 ( 24560 PWs) bands (ev): -20.6492 -20.4875 -20.0615 -19.6713 -19.4017 -19.0883 -18.8309 -18.2665 -18.1384 -17.8612 -17.5403 -17.2568 -17.0104 -16.8479 -16.5016 -16.3539 -16.0739 -15.5735 -15.3001 -15.1475 -14.9470 -14.6977 -14.2526 -13.9512 -13.4955 -13.4207 -13.1313 -12.8588 -12.7819 -12.3187 -12.2255 -12.0078 -11.3351 -11.0594 -10.9156 -10.6664 -10.6215 -10.2300 -9.9604 -9.7880 -9.6537 -9.1947 -9.0328 -8.9561 -8.7691 -8.5251 -8.4299 -8.4097 -8.3244 -8.1628 -7.9786 -7.9032 -7.6953 -7.6800 -7.6127 -7.3352 -7.2492 -7.1937 -7.1116 -7.0430 -6.9342 -6.8122 -6.7282 -6.5509 -6.4162 -6.1908 -6.0626 -5.9046 -5.8943 -5.6142 -5.5815 -5.5426 -5.5040 -4.9578 -4.9335 -4.8251 -4.7153 -4.5701 -4.4927 -4.4542 -4.2044 -4.0182 -3.8513 -3.7173 -3.4120 -2.8761 -2.8092 -2.6231 -2.5906 -1.9814 -1.6770 -1.4544 -1.0030 -0.6097 0.1558 0.2725 0.7051 0.8095 0.9417 1.6399 1.7385 1.9999 2.4239 2.4272 2.5532 2.9851 3.2056 3.2858 3.4638 k = 0.1667 0.4811 0.0000 ( 24577 PWs) bands (ev): -20.6297 -20.4972 -20.1082 -19.6657 -19.4355 -18.9471 -18.5988 -18.4790 -18.2999 -17.9113 -17.6226 -17.3404 -17.0517 -16.5174 -16.3680 -16.0711 -15.9426 -15.8643 -15.4570 -15.1618 -15.0471 -14.8278 -14.3279 -14.0078 -13.5736 -13.4846 -13.0312 -12.7462 -12.4076 -12.2963 -12.0352 -11.8657 -11.5208 -11.2216 -10.9806 -10.7333 -10.5411 -10.3519 -10.0621 -10.0110 -9.5484 -9.3063 -9.0675 -8.9163 -8.6583 -8.5633 -8.3874 -8.3292 -8.2443 -8.1198 -8.0759 -7.9080 -7.7440 -7.6542 -7.5760 -7.3462 -7.2211 -7.1888 -7.0050 -6.9323 -6.9062 -6.7413 -6.5510 -6.5203 -6.4429 -6.4019 -6.0691 -6.0310 -5.8620 -5.7616 -5.5738 -5.4889 -5.4080 -5.1806 -5.1744 -4.7887 -4.7722 -4.5755 -4.4565 -4.1480 -4.0748 -3.9651 -3.6509 -3.6098 -3.5343 -3.1087 -2.8318 -2.7910 -2.6585 -2.0873 -1.5124 -1.4617 -0.9957 -0.6627 0.1953 0.4113 0.7294 0.8422 1.1857 1.3160 1.6243 2.0042 2.3116 2.5168 2.5474 2.7748 3.0917 3.3519 3.6460 k = 0.3333 0.5774 0.0000 ( 24594 PWs) bands (ev): -20.6013 -20.5246 -20.1333 -19.6952 -19.3194 -18.9523 -18.6645 -18.4080 -18.2454 -18.1343 -17.7104 -17.3247 -16.6155 -16.4850 -16.4578 -16.2867 -15.9193 -15.6913 -15.4788 -15.3907 -15.0320 -14.9254 -14.2200 -13.9988 -13.6699 -13.3998 -13.1405 -12.5540 -12.3533 -12.0656 -11.9932 -11.8605 -11.7476 -11.4792 -10.9489 -10.6599 -10.4624 -10.3709 -10.1195 -9.8880 -9.7079 -9.5312 -9.0715 -8.8157 -8.5612 -8.4553 -8.3160 -8.2782 -8.2637 -8.1939 -8.1913 -7.8989 -7.8029 -7.6117 -7.4432 -7.3564 -7.1930 -7.0735 -7.0725 -6.9465 -6.8696 -6.7353 -6.6915 -6.6212 -6.5082 -6.0954 -6.0489 -5.9873 -5.8134 -5.7736 -5.7588 -5.5686 -5.4350 -5.3775 -5.1901 -4.8093 -4.7714 -4.4163 -4.1654 -4.1378 -4.0924 -3.9858 -3.7579 -3.5222 -3.3960 -3.1562 -3.0907 -2.8092 -2.7501 -2.1384 -1.4656 -1.1589 -0.9815 -0.8629 0.0290 0.5449 0.7719 0.8814 1.2203 1.3408 1.7753 1.8204 2.2782 2.3871 2.6585 2.6853 2.9691 3.2931 3.7982 k =-0.1667 0.0962 0.0000 ( 24571 PWs) bands (ev): -20.6656 -20.4772 -20.0287 -19.6426 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-17.3975 -17.2348 -17.1541 -16.9248 -16.7078 -16.4966 -16.1222 -15.6587 -15.2049 -15.0223 -14.7812 -14.5050 -14.1527 -13.8360 -13.5808 -13.3615 -13.3234 -13.0204 -12.9396 -12.4616 -12.2535 -11.9185 -11.4971 -11.1937 -10.9532 -10.3820 -10.2743 -10.1847 -9.8723 -9.6016 -9.5310 -9.3752 -9.1348 -9.0044 -8.8962 -8.6275 -8.4583 -8.4330 -8.3138 -8.1041 -7.8596 -7.8321 -7.7506 -7.6760 -7.6021 -7.3858 -7.3732 -7.1450 -7.1168 -7.0656 -6.9506 -6.8760 -6.8114 -6.6376 -6.4535 -6.3939 -5.9580 -5.8615 -5.6954 -5.6084 -5.5339 -5.5086 -5.2474 -5.0048 -4.8325 -4.7997 -4.6996 -4.6532 -4.5774 -4.4455 -4.4291 -3.9688 -3.9567 -3.8115 -3.4472 -2.8408 -2.6926 -2.5349 -2.4063 -1.9806 -1.7126 -1.4493 -1.0001 -0.5413 -0.1355 0.2305 0.6296 0.8506 1.0512 1.5882 1.8793 2.1018 2.3575 2.4400 2.6965 3.1746 3.2195 3.3371 3.4151 k =-0.3333 0.1925 0.0000 ( 24565 PWs) bands (ev): -20.6285 -20.5060 -20.0971 -19.6835 -19.2914 -19.0746 -18.8445 -18.3365 -18.2312 -17.8521 -17.4590 -17.2837 -17.1818 -16.6498 -16.3692 -16.2883 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-9.4481 -9.2358 -8.9997 -8.8766 -8.8374 -8.6196 -8.4385 -8.4136 -8.3234 -8.0552 -7.9434 -7.9204 -7.7240 -7.7192 -7.5715 -7.3873 -7.2824 -7.1534 -7.0603 -7.0591 -6.9559 -6.8192 -6.7441 -6.4265 -6.3587 -6.3034 -6.0790 -5.9474 -5.9323 -5.6222 -5.5787 -5.5097 -5.4608 -5.0701 -4.8704 -4.7811 -4.7091 -4.6287 -4.5307 -4.4134 -4.1515 -4.0344 -3.8666 -3.5468 -3.4308 -2.9573 -2.8398 -2.7519 -2.5255 -2.0778 -1.5242 -1.4532 -0.9853 -0.5621 -0.0713 0.3754 0.6873 0.8630 1.0468 1.4045 1.8833 2.0088 2.4228 2.4832 2.6183 2.9946 3.1461 3.1968 3.5377 k = 0.3333 0.0000 0.0000 ( 24560 PWs) bands (ev): -20.6354 -20.5045 -20.0706 -19.7034 -19.2646 -19.0761 -18.9487 -18.3277 -18.1251 -17.7860 -17.6063 -17.2176 -16.9228 -16.8731 -16.5324 -16.3839 -15.8301 -15.6599 -15.4879 -15.3229 -14.8863 -14.7323 -13.9956 -13.7637 -13.6164 -13.3656 -13.2090 -13.0885 -12.7434 -12.3962 -12.1236 -11.8319 -11.4366 -11.1125 -10.8011 -10.7261 -10.6073 -10.3076 -10.0603 -9.8430 -9.4636 -9.1978 -8.9672 -8.9142 -8.7967 -8.6082 -8.4665 -8.4091 -8.3284 -8.0585 -7.9676 -7.9326 -7.7221 -7.7013 -7.5314 -7.3448 -7.3098 -7.2380 -7.0723 -6.9901 -6.9505 -6.7878 -6.7847 -6.4281 -6.3562 -6.3227 -6.0518 -5.9803 -5.9420 -5.6306 -5.5872 -5.5001 -5.4597 -5.1341 -4.8947 -4.7109 -4.6974 -4.5972 -4.5068 -4.4563 -4.1490 -4.0008 -3.8306 -3.5552 -3.4424 -3.0183 -2.8442 -2.7829 -2.5244 -2.0726 -1.4558 -1.4339 -0.9851 -0.5422 -0.1745 0.3509 0.7550 0.8502 1.0839 1.3831 1.8954 2.0109 2.4230 2.4572 2.6123 2.9932 3.1643 3.1970 3.5109 k =-0.1667 0.4811 0.0000 ( 24577 PWs) bands (ev): -20.6298 -20.4958 -20.1137 -19.6572 -19.4387 -18.9268 -18.6754 -18.4433 -18.2579 -17.9214 -17.6433 -17.3494 -17.0340 -16.5039 -16.4240 -16.0143 -15.9416 -15.7955 -15.5136 -15.2170 -15.0956 -14.7956 -14.2914 -13.9317 -13.6047 -13.5081 -13.0279 -12.8140 -12.4413 -12.2479 -12.0214 -11.7886 -11.5744 -11.1924 -10.9696 -10.7821 -10.5572 -10.3267 -10.0752 -9.9611 -9.6336 -9.2829 -9.0664 -8.9093 -8.6753 -8.5179 -8.3822 -8.3344 -8.2355 -8.1175 -8.1057 -7.8725 -7.7555 -7.6985 -7.5752 -7.3154 -7.2356 -7.1570 -7.0052 -6.9194 -6.9169 -6.8334 -6.5351 -6.4766 -6.3929 -6.3615 -6.1214 -6.0972 -5.8514 -5.7054 -5.5604 -5.5513 -5.4209 -5.2360 -5.0994 -4.8074 -4.7378 -4.6020 -4.4276 -4.1736 -4.0879 -3.9668 -3.6551 -3.5140 -3.4418 -3.2336 -2.8800 -2.8061 -2.6505 -2.1047 -1.4642 -1.4608 -0.9870 -0.6425 0.0783 0.4765 0.7604 0.8793 1.1104 1.3003 1.6887 2.0289 2.2231 2.5455 2.6500 2.7790 3.0893 3.1883 3.6881 k =-0.3333 0.3849 0.0000 ( 24577 PWs) bands (ev): -20.6121 -20.5153 -20.1272 -19.6827 -19.3144 -19.0110 -18.6816 -18.4615 -18.2263 -17.9993 -17.6466 -17.3028 -16.9056 -16.5916 -16.3593 -16.0151 -15.9439 -15.7744 -15.5859 -15.4179 -15.0572 -14.7385 -14.2282 -13.7746 -13.6768 -13.4856 -13.1700 -12.7084 -12.4852 -12.1865 -12.0643 -11.8620 -11.4579 -11.3155 -10.9218 -10.7553 -10.5765 -10.2496 -10.1713 -10.0384 -9.5814 -9.2560 -9.0487 -8.8846 -8.7619 -8.4986 -8.3543 -8.3354 -8.2135 -8.0913 -8.0549 -7.8061 -7.7868 -7.7550 -7.6057 -7.4503 -7.2243 -7.0533 -6.9899 -6.9498 -6.8843 -6.7825 -6.5708 -6.5005 -6.4159 -6.3727 -6.0943 -5.9892 -5.8709 -5.7990 -5.5936 -5.5152 -5.4667 -5.3547 -5.0359 -4.8388 -4.7378 -4.5714 -4.3675 -4.1360 -4.0934 -3.7737 -3.6677 -3.5443 -3.4506 -3.1634 -3.0896 -2.8431 -2.7705 -2.0668 -1.4595 -1.2190 -0.9707 -0.7419 -0.0444 0.3843 0.8104 0.9597 1.1483 1.4193 1.6221 2.0080 2.3238 2.5427 2.5480 2.7862 3.0837 3.1280 3.6084 k = 0.5000 0.0962 0.0000 ( 24577 PWs) bands (ev): -20.5934 -20.5414 -20.1079 -19.7275 -19.2488 -18.9718 -18.7748 -18.4657 -18.2497 -17.9665 -17.6470 -17.2728 -16.8653 -16.5583 -16.4055 -16.1106 -16.0117 -15.6883 -15.5842 -15.3193 -15.0710 -14.8512 -14.1671 -13.8847 -13.5716 -13.3652 -13.2135 -12.7828 -12.4570 -12.2948 -11.9796 -11.7412 -11.6189 -11.2862 -10.9047 -10.7716 -10.6344 -10.3457 -10.0499 -9.9478 -9.6575 -9.2091 -9.0962 -8.8367 -8.7292 -8.5256 -8.3170 -8.2888 -8.2331 -8.1386 -8.0984 -7.9382 -7.7448 -7.7381 -7.5246 -7.3128 -7.2358 -7.1797 -6.9962 -6.9584 -6.8600 -6.7969 -6.5656 -6.5522 -6.4344 -6.3304 -6.0931 -6.0669 -5.8313 -5.7188 -5.5727 -5.5516 -5.4702 -5.3132 -5.1078 -4.7631 -4.7288 -4.5193 -4.4639 -4.1584 -4.0378 -3.8876 -3.6706 -3.5606 -3.4359 -3.3191 -2.9386 -2.8122 -2.6277 -2.0987 -1.4648 -1.3490 -0.9866 -0.6685 -0.0240 0.4807 0.7989 0.9648 1.0655 1.2825 1.6823 2.0784 2.1869 2.5464 2.6175 2.7769 3.0902 3.2384 3.7032 k =-0.3333-0.3849 0.0000 ( 24577 PWs) bands (ev): -20.6099 -20.5229 -20.1054 -19.7156 -19.3015 -19.0174 -18.6076 -18.4844 -18.3267 -17.9560 -17.6171 -17.2955 -16.8535 -16.6399 -16.4270 -16.0385 -15.9402 -15.8480 -15.5204 -15.2608 -14.9926 -14.8377 -14.3014 -13.9644 -13.4984 -13.4423 -13.1333 -12.6724 -12.4497 -12.3594 -11.9872 -11.8867 -11.5281 -11.2588 -10.9388 -10.7280 -10.5300 -10.4328 -10.0825 -9.9686 -9.5507 -9.3127 -9.0374 -8.8273 -8.7204 -8.5705 -8.3519 -8.3174 -8.2670 -8.1406 -8.0674 -7.8890 -7.7413 -7.6656 -7.5762 -7.3169 -7.2571 -7.2021 -6.9755 -6.9295 -6.8941 -6.7750 -6.5691 -6.5576 -6.4024 -6.3944 -6.0702 -6.0034 -5.8768 -5.7826 -5.5601 -5.5285 -5.3949 -5.2356 -5.1837 -4.7747 -4.7587 -4.5065 -4.4704 -4.1207 -4.0441 -3.9561 -3.6807 -3.6116 -3.5476 -3.1438 -2.8736 -2.7950 -2.6464 -2.0754 -1.4644 -1.4413 -0.9954 -0.6899 0.1203 0.4642 0.7704 0.8147 1.1541 1.3625 1.6071 2.0129 2.2837 2.5292 2.5480 2.7733 3.0923 3.3929 3.6145 k = 0.5000-0.0962 0.0000 ( 24577 PWs) bands (ev): -20.5973 -20.5336 -20.1242 -19.7033 -19.2558 -18.9876 -18.7783 -18.4407 -18.2559 -17.9401 -17.6916 -17.2706 -16.9108 -16.5191 -16.2984 -16.1425 -16.0091 -15.7465 -15.5323 -15.4229 -15.1308 -14.7367 -14.1436 -13.8020 -13.6691 -13.3853 -13.2696 -12.6824 -12.5559 -12.1823 -12.0232 -11.7909 -11.5217 -11.3466 -10.9136 -10.7929 -10.5618 -10.2451 -10.1820 -10.0152 -9.5485 -9.2771 -9.0988 -8.8483 -8.7506 -8.5160 -8.3300 -8.2619 -8.2032 -8.1040 -8.0743 -7.8780 -7.7783 -7.7449 -7.6680 -7.3638 -7.2398 -7.0495 -6.9978 -6.9451 -6.8303 -6.8021 -6.5814 -6.5302 -6.4345 -6.3897 -6.0631 -6.0059 -5.8241 -5.7983 -5.5694 -5.5427 -5.4915 -5.3948 -5.0444 -4.8069 -4.7231 -4.5797 -4.3905 -4.1025 -4.0710 -3.7207 -3.6724 -3.5945 -3.4315 -3.2471 -3.0720 -2.8453 -2.7611 -2.0671 -1.4607 -1.1667 -0.9707 -0.7512 -0.0964 0.3859 0.8155 1.0110 1.1237 1.4185 1.6101 2.0474 2.2887 2.5391 2.5430 2.7856 3.0838 3.1432 3.5941 the Fermi energy is -1.4562 ev ! total energy = -528.56080270 Ry Harris-Foulkes estimate = -528.56080295 Ry estimated scf accuracy < 0.00000029 Ry The total energy is the sum of the following terms: one-electron contribution = -1997.45319616 Ry hartree contribution = 1035.44384003 Ry xc contribution = -159.17296999 Ry ewald contribution = 592.62323637 Ry smearing contrib. (-TS) = -0.00171294 Ry convergence has been achieved in 16 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00325081 0.00793247 0.00000000 atom 2 type 1 force = -0.00576760 -0.01329435 0.00000000 atom 3 type 1 force = -0.00172721 -0.00034200 0.00000000 atom 4 type 1 force = 0.00083079 0.02475805 0.00000000 atom 5 type 1 force = 0.02390391 0.00906628 0.00000000 atom 6 type 1 force = 0.00344162 0.00160313 0.00000000 atom 7 type 1 force = 0.01217398 -0.00261714 0.00000000 atom 8 type 1 force = -0.00197647 -0.01534173 0.00000000 atom 9 type 1 force = -0.02311598 0.01485503 0.00000000 atom 10 type 1 force = -0.00017418 0.01658859 0.00000000 atom 11 type 1 force = 0.00629145 0.00054169 0.00000000 atom 12 type 1 force = 0.01561530 -0.01267383 0.00000000 atom 13 type 1 force = -0.17445664 -0.00539613 0.00000000 atom 14 type 1 force = -0.02166577 -0.00206842 0.00000000 atom 15 type 1 force = -0.00506716 -0.00082662 0.00000000 atom 16 type 1 force = -0.02460418 0.04511240 0.00000000 atom 17 type 1 force = 0.09113381 -0.07425713 0.00000000 atom 18 type 1 force = -0.00818830 -0.00930402 0.00000000 atom 19 type 1 force = -0.00545600 0.00896658 0.00000000 atom 20 type 1 force = -0.06904707 -0.00400908 0.00000000 atom 21 type 1 force = 0.08378818 0.05527231 0.00000000 atom 22 type 1 force = -0.10172891 0.02979918 0.00000000 atom 23 type 1 force = -0.00014282 -0.00015114 0.00000000 atom 24 type 1 force = -0.00227249 0.00448505 0.00000000 atom 25 type 1 force = -0.00148332 -0.00161659 0.00000000 atom 26 type 1 force = -0.00789102 -0.01201885 0.00000000 atom 27 type 1 force = 0.00134773 0.00225611 0.00000000 atom 28 type 1 force = -0.00924288 0.00586473 0.00000000 atom 29 type 1 force = -0.01706916 0.00685749 0.00000000 atom 30 type 1 force = 0.03467866 0.01781402 0.00000000 atom 31 type 1 force = 0.01159509 0.00069692 0.00000000 atom 32 type 1 force = -0.00804108 -0.01334886 0.00000000 atom 33 type 1 force = -0.01456979 -0.01115242 0.00000000 atom 34 type 1 force = 0.05351106 -0.08738329 0.00000000 atom 35 type 1 force = -0.00136401 -0.00436652 0.00000000 atom 36 type 1 force = 0.02941952 -0.00768151 0.00000000 atom 37 type 1 force = 0.08872443 -0.05931840 0.00000000 atom 38 type 2 force = 0.09924983 0.14729011 0.00000000 atom 39 type 1 force = 0.02352506 0.00791257 0.00000000 atom 40 type 1 force = 0.01199407 0.00470199 0.00000000 atom 41 type 1 force = 0.00160510 -0.02315717 0.00000000 atom 42 type 1 force = -0.06482261 0.00491609 0.00000000 atom 43 type 1 force = -0.02531283 -0.05853630 0.00000000 atom 44 type 1 force = 0.00612825 0.01004992 0.00000000 atom 45 type 2 force = -0.00702118 -0.00847922 0.00000000 Total force = 0.380015 Total SCF correction = 0.001301 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -25.77 -0.00026284 0.00005020 0.00000000 -38.67 7.39 0.00 0.00005020 -0.00025896 0.00000000 7.39 -38.09 0.00 0.00000000 0.00000000 -0.00000364 0.00 0.00 -0.54 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -528.5608026971 Ry new trust radius = 0.1776088578 bohr new conv_thr = 0.0000010000 Ry new unit-cell volume = 8735.27080 a.u.^3 ( 1294.43357 Ang^3 ) density = 0.69847 g/cm^3 CELL_PARAMETERS (alat= 23.25496969) 0.993428955 0.001255081 0.000000000 -0.495627546 0.859791138 0.000000000 0.000000000 0.000000000 0.812611734 ATOMIC_POSITIONS (crystal) C 0.067825417 0.033042603 0.500000000 C 0.085024929 0.246601443 0.500000000 C 0.102298189 0.450117152 0.500000000 C 0.099192367 0.649762482 0.500000000 C 0.069212516 0.832352787 0.500000000 C 0.269939397 0.036490248 0.500000000 C 0.268763513 0.231381744 0.500000000 C 0.307604533 0.446883721 0.500000000 C 0.302577768 0.651908512 0.500000000 C 0.285372455 0.850840988 0.500000000 C 0.483999628 0.067067124 0.500000000 C 0.465120428 0.258077433 0.500000000 C 0.506170457 0.669835020 0.500000000 C 0.485520732 0.865034543 0.500000000 C 0.684602684 0.067479069 0.500000000 C 0.687264755 0.277858854 0.500000000 C 0.685080652 0.862938512 0.500000000 C 0.880728806 0.048955135 0.500000000 C 0.887669308 0.254171021 0.500000000 C 0.900342226 0.451910855 0.500000000 C 0.881234636 0.624137797 0.500000000 C 0.855890150 0.828551151 0.500000000 C 0.137969032 0.168331421 0.500000000 C 0.168643209 0.382481162 0.500000000 C 0.168962551 0.583285866 0.500000000 C 0.150277901 0.779213408 0.500000000 C 0.134216692 0.966109540 0.500000000 C 0.332720840 0.167091248 0.500000000 C 0.359794684 0.363641590 0.500000000 C 0.379094383 0.586627397 0.500000000 C 0.355754574 0.786209069 0.500000000 C 0.348027395 0.983418049 0.500000000 C 0.548201126 0.205884390 0.500000000 C 0.553776602 0.797574047 0.500000000 C 0.551441734 1.000610090 0.500000000 C 0.753726818 0.201290915 0.500000000 C 0.773929126 0.409354125 0.500000000 N 0.730798260 0.781999163 0.500000000 C 0.751251052 0.997424472 0.500000000 C 0.952158918 0.183709173 0.500000000 C 0.966162949 0.383847631 0.500000000 C 0.965510213 0.581739397 0.500000000 C 0.926055619 0.755115813 0.500000000 C 0.933908361 0.966966278 0.500000000 N 0.479427735 0.377900838 0.500000000 Writing output data file PnPnew.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 9.129E-05 0.000E+00 extrapolated charge 179.60209, renormalised to 182.00000 total cpu time spent up to now is 13375.1 secs per-process dynamical memory: 102.0 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 15.1 negative rho (up, down): 1.142E-04 0.000E+00 total cpu time spent up to now is 15714.0 secs total energy = -528.49471837 Ry Harris-Foulkes estimate = -553.52598677 Ry estimated scf accuracy < 0.14905001 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.19E-05, avg # of iterations = 13.7 negative rho (up, down): 1.206E-03 0.000E+00 total cpu time spent up to now is 17585.9 secs WARNING: integrated charge= 181.97965806, expected= 182.00000000 total energy = -529.02575818 Ry Harris-Foulkes estimate = -529.27623210 Ry estimated scf accuracy < 0.84282147 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-05, avg # of iterations = 5.5 negative rho (up, down): 6.773E-04 0.000E+00 total cpu time spent up to now is 18576.4 secs WARNING: integrated charge= 181.97887356, expected= 182.00000000 total energy = -528.60359601 Ry Harris-Foulkes estimate = -528.71637323 Ry estimated scf accuracy < 0.51247080 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.19E-05, avg # of iterations = 4.3 negative rho (up, down): 5.125E-04 0.000E+00 total cpu time spent up to now is 19347.8 secs WARNING: integrated charge= 181.98672623, expected= 182.00000000 total energy = -528.63972076 Ry Harris-Foulkes estimate = -528.66463748 Ry estimated scf accuracy < 0.19124633 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-05, avg # of iterations = 1.0 negative rho (up, down): 2.855E-04 0.000E+00 total cpu time spent up to now is 19983.3 secs WARNING: integrated charge= 181.99239866, expected= 182.00000000 total energy = -528.64894343 Ry Harris-Foulkes estimate = -528.65268745 Ry estimated scf accuracy < 0.01487542 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-06, avg # of iterations = 6.2 negative rho (up, down): 1.624E-04 0.000E+00 total cpu time spent up to now is 20789.5 secs WARNING: integrated charge= 182.00067374, expected= 182.00000000 total energy = -528.64878899 Ry Harris-Foulkes estimate = -528.65100494 Ry estimated scf accuracy < 0.00648674 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.56E-06, avg # of iterations = 5.4 negative rho (up, down): 1.061E-04 0.000E+00 total cpu time spent up to now is 21565.1 secs WARNING: integrated charge= 182.00547291, expected= 182.00000000 total energy = -528.64885293 Ry Harris-Foulkes estimate = -528.64977486 Ry estimated scf accuracy < 0.00307900 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 5.0 negative rho (up, down): 9.081E-05 0.000E+00 total cpu time spent up to now is 22341.3 secs WARNING: integrated charge= 182.00398914, expected= 182.00000000 total energy = -528.64918477 Ry Harris-Foulkes estimate = -528.64930767 Ry estimated scf accuracy < 0.00048665 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 2.0 negative rho (up, down): 8.626E-05 0.000E+00 total cpu time spent up to now is 23031.0 secs WARNING: integrated charge= 182.00259455, expected= 182.00000000 total energy = -528.64925073 Ry Harris-Foulkes estimate = -528.64926815 Ry estimated scf accuracy < 0.00004663 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 2.0 negative rho (up, down): 8.589E-05 0.000E+00 total cpu time spent up to now is 23801.5 secs WARNING: integrated charge= 182.00110988, expected= 182.00000000 total energy = -528.64925889 Ry Harris-Foulkes estimate = -528.64926366 Ry estimated scf accuracy < 0.00001215 Ry iteration # 11 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-09, avg # of iterations = 2.0 negative rho (up, down): 8.587E-05 0.000E+00 total cpu time spent up to now is 24557.0 secs WARNING: integrated charge= 182.00043783, expected= 182.00000000 total energy = -528.64926067 Ry Harris-Foulkes estimate = -528.64926140 Ry estimated scf accuracy < 0.00000206 Ry iteration # 12 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 3.0 negative rho (up, down): 8.590E-05 0.000E+00 total cpu time spent up to now is 25364.1 secs WARNING: integrated charge= 182.00016230, expected= 182.00000000 total energy = -528.64926093 Ry Harris-Foulkes estimate = -528.64926131 Ry estimated scf accuracy < 0.00000104 Ry iteration # 13 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-10, avg # of iterations = 2.0 negative rho (up, down): 8.592E-05 0.000E+00 total cpu time spent up to now is 26089.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24495 PWs) bands (ev): -21.1889 -20.6469 -20.1519 -19.6841 -19.5223 -19.3577 -19.1799 -18.2443 -18.0179 -17.5725 -17.5204 -17.3883 -17.2997 -16.9688 -16.8934 -16.6609 -16.3914 -15.7725 -15.2258 -14.7487 -14.5795 -14.4835 -14.4199 -13.8757 -13.7905 -13.5646 -13.2916 -13.1141 -12.9003 -12.5245 -12.3649 -11.9349 -11.6365 -11.2759 -11.0191 -10.1581 -10.0452 -9.9033 -9.8368 -9.6903 -9.5893 -9.4774 -9.3898 -9.1713 -9.0768 -8.5942 -8.5572 -8.3757 -8.2507 -8.1981 -7.9287 -7.7865 -7.7478 -7.5894 -7.5614 -7.5065 -7.3639 -7.3271 -7.2128 -7.1321 -7.0655 -6.9889 -6.8882 -6.7338 -6.6775 -6.5712 -5.9657 -5.7985 -5.6741 -5.5612 -5.4451 -5.4207 -5.2329 -5.0915 -5.0195 -4.8377 -4.7863 -4.5527 -4.5250 -4.4523 -4.2163 -3.9329 -3.7996 -3.4984 -3.3345 -2.7295 -2.4787 -2.3562 -2.3005 -1.9921 -1.8063 -1.4036 -0.7139 -0.2211 0.0039 0.1670 0.6875 1.0507 1.2902 1.8981 1.9539 2.3489 2.5023 2.6355 2.9278 3.3672 3.5081 3.5490 3.5771 k =-0.0002 0.1937 0.0000 ( 24571 PWs) bands (ev): -21.1876 -20.6445 -20.1580 -19.7606 -19.5232 -19.2590 -19.1051 -18.2978 -18.0767 -17.7948 -17.5308 -17.4051 -17.1396 -17.0109 -16.7490 -16.6062 -16.2658 -15.7009 -15.2548 -14.9382 -14.8072 -14.5991 -14.4716 -13.8021 -13.6597 -13.4055 -13.2831 -13.0689 -12.9904 -12.4572 -12.2582 -12.0156 -11.4463 -11.2203 -10.9152 -10.5027 -10.2854 -10.1688 -9.9143 -9.7119 -9.5299 -9.4487 -9.1571 -9.0739 -8.8481 -8.6818 -8.5328 -8.4317 -8.2873 -8.0838 -7.9388 -7.8777 -7.7402 -7.6784 -7.6111 -7.5235 -7.4874 -7.2193 -7.1842 -7.0139 -7.0083 -6.9297 -6.8359 -6.6804 -6.5406 -6.5342 -6.0571 -5.8391 -5.7055 -5.6761 -5.5730 -5.5425 -5.3177 -5.1109 -4.8531 -4.7678 -4.7230 -4.6083 -4.5931 -4.4482 -4.0931 -3.7878 -3.7778 -3.4556 -3.3613 -2.7066 -2.6578 -2.4987 -2.3519 -1.9654 -1.7876 -1.4024 -0.7190 -0.2167 0.1022 0.3182 0.7200 1.0080 1.1635 1.7733 2.1221 2.2596 2.3828 2.7595 2.8698 3.2116 3.4193 3.4613 3.5738 k =-0.0005 0.3874 0.0000 ( 24565 PWs) bands (ev): -21.1849 -20.6393 -20.1719 -19.8477 -19.5453 -19.0722 -18.9151 -18.4492 -18.3164 -17.8202 -17.6383 -17.4317 -17.3286 -16.6941 -16.5783 -16.2928 -16.0821 -15.6009 -15.4899 -15.3023 -15.0414 -14.7485 -14.4719 -13.8448 -13.6409 -13.4699 -13.1490 -12.9659 -12.5902 -12.4939 -12.0820 -11.8961 -11.2906 -11.1365 -10.9795 -10.8414 -10.6300 -10.4044 -10.0220 -9.7544 -9.6109 -9.4013 -9.1558 -8.9159 -8.6775 -8.5460 -8.4657 -8.4314 -8.2285 -8.1281 -8.0735 -8.0182 -7.7813 -7.7304 -7.5748 -7.4964 -7.4101 -7.1691 -7.0451 -6.9925 -6.9292 -6.8087 -6.7509 -6.5611 -6.4902 -6.3203 -6.2456 -6.0731 -5.8505 -5.8171 -5.6831 -5.4753 -5.3649 -5.1194 -5.0542 -4.9836 -4.6822 -4.6702 -4.3842 -4.1148 -3.8480 -3.7559 -3.5401 -3.4244 -3.3844 -3.0325 -2.8602 -2.6579 -2.4245 -2.0052 -1.6918 -1.4021 -0.7287 -0.2351 0.2545 0.6453 0.8292 0.9298 1.0812 1.5266 1.9593 2.2646 2.4815 2.4999 2.9222 3.0439 3.3272 3.3602 3.4741 k = 0.0007-0.5811 0.0000 ( 24604 PWs) bands (ev): -21.1836 -20.6364 -20.1800 -19.8787 -19.5552 -18.9593 -18.7171 -18.5863 -18.5148 -17.7951 -17.6549 -17.4776 -17.4041 -16.7001 -16.1107 -16.0706 -16.0115 -15.8668 -15.7842 -15.3289 -15.0326 -14.8622 -14.4524 -13.9759 -13.5984 -13.5011 -13.1436 -12.9065 -12.5114 -12.0609 -12.0364 -11.8882 -11.3907 -11.2494 -11.1835 -10.9050 -10.5583 -10.3749 -10.1363 -9.8126 -9.6266 -9.3868 -9.1853 -8.9539 -8.7379 -8.4581 -8.4080 -8.3956 -8.1780 -8.1472 -8.0552 -7.9059 -7.8351 -7.7503 -7.6189 -7.5039 -7.5005 -7.1514 -6.9498 -6.8475 -6.8431 -6.6991 -6.6417 -6.5342 -6.4849 -6.4563 -6.3139 -6.2804 -5.9918 -5.7726 -5.4962 -5.4059 -5.4001 -5.3140 -5.1338 -5.0535 -4.7327 -4.6748 -4.3600 -3.7334 -3.6510 -3.5535 -3.5209 -3.4837 -3.4631 -3.3753 -3.0476 -2.6324 -2.4605 -2.0413 -1.6372 -1.4031 -0.7333 -0.2651 0.3611 0.6686 0.8847 0.9903 1.2356 1.4424 1.6301 2.1887 2.4968 2.5925 2.7458 3.1902 3.2372 3.3254 3.4382 k = 0.1674 0.2903 0.0000 ( 24560 PWs) bands (ev): -21.1845 -20.6463 -20.1551 -19.8650 -19.4604 -19.2014 -18.9448 -18.3603 -18.2997 -17.9188 -17.5752 -17.3728 -17.1289 -16.8952 -16.6346 -16.3955 -16.1436 -15.6273 -15.3589 -15.2276 -14.9974 -14.8272 -14.3332 -13.9387 -13.5186 -13.4364 -13.1765 -12.9810 -12.8064 -12.3076 -12.2154 -12.0331 -11.2771 -11.1197 -10.9359 -10.8076 -10.6941 -10.2296 -10.0082 -9.7746 -9.6118 -9.3598 -9.0506 -8.8948 -8.7666 -8.5473 -8.4825 -8.4217 -8.3734 -8.1499 -8.0358 -7.9997 -7.7573 -7.7222 -7.5882 -7.3938 -7.3727 -7.1596 -7.1575 -7.1159 -6.9719 -6.8080 -6.7863 -6.5660 -6.5201 -6.3160 -6.1711 -5.9681 -5.8781 -5.7128 -5.6516 -5.5615 -5.5383 -5.0747 -4.9808 -4.7999 -4.6436 -4.6105 -4.4909 -4.2741 -3.8657 -3.7867 -3.7133 -3.3931 -3.3809 -2.9136 -2.6684 -2.6169 -2.5539 -2.0069 -1.6406 -1.4045 -0.7296 -0.2946 0.3784 0.4358 0.8197 0.9087 1.0388 1.8243 1.9353 2.1699 2.4499 2.6796 2.7415 3.0170 3.2449 3.5197 3.6540 k = 0.1672 0.4840 0.0000 ( 24577 PWs) bands (ev): -21.1826 -20.6397 -20.1825 -19.8850 -19.5064 -19.0461 -18.7034 -18.5824 -18.4283 -17.9684 -17.6767 -17.4961 -17.1271 -16.6506 -16.4166 -16.1302 -15.9823 -15.9187 -15.4811 -15.3132 -15.0974 -14.9539 -14.3612 -14.0343 -13.6402 -13.5034 -13.0546 -12.8208 -12.4016 -12.2732 -12.0652 -11.8737 -11.5507 -11.3118 -11.0366 -10.7421 -10.5838 -10.3809 -10.0966 -9.9611 -9.5683 -9.4467 -9.1671 -8.8890 -8.6898 -8.4893 -8.4054 -8.3835 -8.2058 -8.1709 -8.0491 -7.9707 -7.8259 -7.8013 -7.6072 -7.3516 -7.2989 -7.1893 -7.0563 -6.9924 -6.9397 -6.7716 -6.6054 -6.5697 -6.5095 -6.4416 -6.1559 -6.0561 -5.9294 -5.8351 -5.6218 -5.5454 -5.5020 -5.3107 -5.2147 -4.7859 -4.7338 -4.5966 -4.2398 -3.9512 -3.7434 -3.6491 -3.5453 -3.5061 -3.4422 -3.1196 -2.9497 -2.6385 -2.6176 -2.1073 -1.4478 -1.4043 -0.7336 -0.4203 0.4479 0.7042 0.8414 0.9192 1.2608 1.4615 1.7633 2.1672 2.5019 2.5742 2.7541 2.8060 3.1285 3.6343 3.7335 k = 0.3348 0.5807 0.0000 ( 24594 PWs) bands (ev): -21.1803 -20.6386 -20.2216 -19.8638 -19.4409 -19.0522 -18.7935 -18.5115 -18.3417 -18.1687 -17.7791 -17.4768 -16.7692 -16.5392 -16.5190 -16.3443 -15.9451 -15.8198 -15.5269 -15.3997 -15.1073 -15.0436 -14.2246 -14.1025 -13.7449 -13.4231 -13.1491 -12.5153 -12.3626 -12.1780 -12.0780 -11.8541 -11.7874 -11.4691 -10.9591 -10.6320 -10.5461 -10.4046 -10.0789 -9.9552 -9.7797 -9.6140 -9.1105 -8.8097 -8.5822 -8.4313 -8.3652 -8.3396 -8.2812 -8.2459 -8.1868 -7.8896 -7.8294 -7.6877 -7.5194 -7.3763 -7.2542 -7.1985 -7.0873 -7.0211 -6.9072 -6.7436 -6.7207 -6.6227 -6.5828 -6.1916 -6.0923 -6.0210 -5.9211 -5.8806 -5.8252 -5.5627 -5.4980 -5.3605 -5.3033 -4.8271 -4.8069 -4.1864 -4.1234 -4.0085 -3.7807 -3.7044 -3.5359 -3.4493 -3.3639 -3.1613 -3.0926 -2.7838 -2.6645 -2.1547 -1.4021 -1.0588 -0.7354 -0.7286 0.4347 0.6724 0.8824 1.0719 1.3543 1.4899 1.8593 1.9046 2.4984 2.6056 2.6879 2.7128 3.0054 3.6555 4.1293 k =-0.1679 0.0971 0.0000 ( 24571 PWs) bands (ev): -21.1868 -20.6441 -20.1792 -19.7268 -19.4926 -19.2857 -19.1277 -18.3132 -18.1127 -17.7066 -17.5423 -17.3655 -17.2408 -16.9768 -16.7596 -16.5533 -16.2510 -15.7358 -15.3083 -15.0534 -14.8196 -14.5206 -14.2986 -13.8293 -13.5777 -13.5316 -13.2941 -13.1245 -12.9398 -12.5022 -12.2786 -11.9265 -11.4536 -11.2333 -10.9052 -10.4581 -10.2557 -10.2158 -10.0381 -9.7275 -9.5257 -9.3153 -9.1339 -9.0284 -8.9153 -8.7404 -8.5506 -8.5316 -8.1735 -8.0114 -7.8826 -7.8647 -7.7903 -7.7296 -7.6681 -7.4408 -7.4338 -7.2674 -7.2098 -7.0639 -7.0370 -6.9351 -6.7982 -6.6617 -6.5444 -6.5180 -5.9895 -5.9468 -5.7483 -5.6124 -5.6091 -5.5552 -5.2343 -5.0609 -4.9244 -4.8236 -4.6985 -4.6308 -4.5975 -4.4278 -3.9698 -3.8190 -3.7728 -3.4777 -3.3514 -2.7328 -2.6918 -2.5728 -2.2869 -2.1084 -1.5848 -1.4002 -0.7142 -0.2585 0.0657 0.2854 0.7299 1.0366 1.2630 1.6852 2.0819 2.3272 2.3825 2.7332 3.0135 3.2206 3.3510 3.4366 3.4702 k = 0.1676 0.0966 0.0000 ( 24571 PWs) bands (ev): -21.1866 -20.6482 -20.1563 -19.7861 -19.4100 -19.3329 -19.1211 -18.2958 -18.1270 -17.8008 -17.4417 -17.3173 -17.2284 -17.0251 -16.7755 -16.5963 -16.2315 -15.7247 -15.2592 -15.0881 -14.7980 -14.5609 -14.3307 -13.8066 -13.5875 -13.4622 -13.3586 -13.0582 -12.9665 -12.4872 -12.2885 -11.9159 -11.4817 -11.2233 -10.9744 -10.4619 -10.3473 -10.1802 -9.8639 -9.7137 -9.5450 -9.3892 -9.1503 -9.0287 -8.8854 -8.6504 -8.5306 -8.4776 -8.3007 -8.0916 -7.9533 -7.9014 -7.7216 -7.6616 -7.6563 -7.4739 -7.4155 -7.2295 -7.2070 -7.0747 -7.0354 -6.8922 -6.8277 -6.6674 -6.5408 -6.5305 -6.0495 -5.8614 -5.7635 -5.6595 -5.5879 -5.5585 -5.2829 -4.9753 -4.8414 -4.8402 -4.7874 -4.5966 -4.5907 -4.4576 -3.9962 -3.8414 -3.7956 -3.4643 -3.3428 -2.7135 -2.6784 -2.5131 -2.3667 -1.9598 -1.7310 -1.4035 -0.7195 -0.1983 0.0667 0.2882 0.7269 1.0019 1.2025 1.8038 2.0599 2.3067 2.3828 2.7068 2.8821 3.2081 3.4162 3.4558 3.5917 k =-0.3358 0.1941 0.0000 ( 24565 PWs) bands (ev): -21.1826 -20.6372 -20.2333 -19.7704 -19.4528 -19.1869 -18.9538 -18.4488 -18.3032 -17.9051 -17.5512 -17.4066 -17.2799 -16.7077 -16.4487 -16.3938 -16.0265 -15.7320 -15.4869 -15.4067 -15.2286 -14.5354 -14.2771 -13.7641 -13.6411 -13.5273 -13.2490 -12.9785 -12.7998 -12.3049 -12.1129 -11.8738 -11.2954 -11.0866 -10.9733 -10.7586 -10.6604 -10.4474 -10.1848 -9.7201 -9.5895 -9.3546 -9.1242 -8.9224 -8.6992 -8.5683 -8.4605 -8.4462 -8.3011 -8.0874 -8.0671 -7.8496 -7.8039 -7.7080 -7.6161 -7.4930 -7.4116 -7.1879 -7.0723 -7.0004 -6.9572 -6.8111 -6.7610 -6.5502 -6.4696 -6.3084 -6.2178 -6.0505 -5.9508 -5.9029 -5.5579 -5.4876 -5.4050 -5.1365 -5.0081 -4.9084 -4.8418 -4.7136 -4.1912 -4.0757 -3.7363 -3.7081 -3.5926 -3.4343 -3.3958 -3.0725 -2.9156 -2.7392 -2.6566 -2.0046 -1.3935 -1.3116 -0.7146 -0.4098 0.1792 0.4666 0.8782 1.0114 1.2108 1.7055 1.9490 2.1208 2.4802 2.6414 2.9299 3.0060 3.3231 3.3360 3.4911 k = 0.3353 0.1933 0.0000 ( 24565 PWs) bands (ev): -21.1820 -20.6506 -20.1666 -19.8858 -19.3405 -19.2444 -18.9275 -18.4539 -18.3182 -17.9835 -17.4464 -17.4045 -17.1905 -16.8249 -16.5285 -16.4061 -15.9645 -15.7101 -15.5319 -15.3411 -15.1046 -14.7046 -14.3900 -13.7586 -13.5861 -13.3845 -13.1660 -13.0443 -12.6859 -12.5192 -12.0954 -11.7925 -11.3961 -11.1546 -10.9266 -10.8492 -10.6656 -10.4456 -10.0471 -9.7596 -9.6076 -9.2883 -9.0343 -8.8833 -8.6858 -8.6141 -8.4538 -8.4285 -8.2768 -8.1247 -8.1095 -8.0275 -7.7574 -7.7381 -7.5606 -7.4318 -7.4025 -7.2665 -7.1081 -7.0024 -6.8437 -6.7843 -6.7662 -6.5524 -6.4787 -6.3813 -6.1924 -6.0979 -5.8983 -5.8116 -5.7189 -5.4941 -5.3885 -5.0655 -5.0305 -4.9458 -4.6825 -4.6733 -4.2723 -4.1546 -3.8598 -3.7827 -3.5923 -3.4037 -3.3654 -3.0944 -2.8599 -2.6770 -2.4335 -1.9888 -1.5982 -1.4056 -0.7299 -0.2489 0.2094 0.5959 0.8319 0.9416 1.1378 1.5639 1.9564 2.2486 2.4516 2.4822 2.9179 3.0798 3.3103 3.3545 3.4915 k = 0.5037-0.2912 0.0000 ( 24604 PWs) bands (ev): -21.1805 -20.6328 -20.2601 -19.7844 -19.4313 -19.1537 -18.7803 -18.5701 -18.4094 -17.9954 -17.5471 -17.4317 -17.3098 -16.4566 -16.3586 -16.1620 -15.9764 -15.8745 -15.6822 -15.5742 -15.2266 -14.6214 -14.2681 -13.8205 -13.6234 -13.5645 -13.2512 -12.9540 -12.5830 -12.1543 -11.8616 -11.8551 -11.5147 -11.1692 -11.0388 -10.9015 -10.6836 -10.4434 -10.0876 -9.7469 -9.7024 -9.5102 -9.0125 -8.8982 -8.8396 -8.5691 -8.3971 -8.2827 -8.1790 -8.1430 -7.9969 -7.8459 -7.8292 -7.7945 -7.6824 -7.5738 -7.4126 -7.0904 -7.0191 -6.8475 -6.8185 -6.7767 -6.5975 -6.5515 -6.4989 -6.4695 -6.2868 -6.2852 -5.8705 -5.8613 -5.6463 -5.5358 -5.3370 -5.1421 -5.0688 -4.9986 -4.9380 -4.7704 -3.8750 -3.7398 -3.6656 -3.6229 -3.5137 -3.4606 -3.4281 -3.3940 -3.0999 -2.8645 -2.7424 -1.9649 -1.3902 -1.1755 -0.7148 -0.5031 0.1912 0.4935 0.9454 1.1101 1.3459 1.5246 1.8783 2.2397 2.3151 2.5858 2.7580 2.9929 3.3014 3.4075 3.4560 k =-0.5029-0.2899 0.0000 ( 24604 PWs) bands (ev): -21.1796 -20.6517 -20.1726 -19.9202 -19.3243 -19.1942 -18.6818 -18.6228 -18.4870 -18.0202 -17.4853 -17.4292 -17.1911 -16.7348 -16.2125 -16.1961 -15.9869 -15.9491 -15.6936 -15.3177 -15.1333 -14.8432 -14.4740 -13.7786 -13.5727 -13.3566 -13.1076 -13.0412 -12.5666 -12.2438 -12.0365 -11.7705 -11.5121 -11.2680 -11.0588 -10.8905 -10.5358 -10.4317 -10.2809 -9.8305 -9.6038 -9.2096 -9.1009 -8.8795 -8.7693 -8.5939 -8.3713 -8.2945 -8.2392 -8.0902 -8.0236 -7.9799 -7.9034 -7.7652 -7.6657 -7.4775 -7.4279 -7.2405 -6.8963 -6.8371 -6.7938 -6.7431 -6.6575 -6.6175 -6.4777 -6.4247 -6.3401 -6.2132 -6.0141 -5.8059 -5.5204 -5.4955 -5.4327 -5.2808 -5.1159 -4.9449 -4.7242 -4.6819 -4.1515 -3.7741 -3.7148 -3.6964 -3.5423 -3.5299 -3.4020 -3.3795 -3.0231 -2.6570 -2.4598 -2.0220 -1.5416 -1.4079 -0.7348 -0.2944 0.3011 0.6537 0.8993 1.0728 1.2220 1.3887 1.6713 2.2370 2.4098 2.5965 2.7382 3.2205 3.2420 3.3197 3.4556 k =-0.1681 0.2908 0.0000 ( 24560 PWs) bands (ev): -21.1849 -20.6377 -20.2026 -19.7741 -19.5311 -19.1564 -18.9845 -18.4411 -18.1119 -17.9671 -17.6428 -17.4205 -17.0156 -16.9724 -16.5975 -16.3995 -16.0876 -15.6310 -15.4453 -15.2653 -14.9796 -14.7925 -14.2698 -13.8345 -13.6888 -13.4262 -13.2023 -12.9760 -12.7754 -12.4758 -12.1629 -11.9144 -11.3503 -11.0471 -10.8798 -10.7497 -10.5630 -10.3426 -10.0978 -9.9756 -9.4692 -9.3153 -9.0427 -8.9420 -8.8235 -8.6644 -8.4856 -8.4094 -8.2906 -8.0616 -8.0023 -7.8980 -7.8020 -7.7558 -7.6031 -7.3915 -7.3781 -7.2217 -7.1431 -7.0871 -6.9947 -6.8759 -6.7918 -6.4895 -6.4663 -6.3627 -6.1084 -6.0106 -5.9756 -5.6992 -5.5846 -5.5247 -5.5066 -5.1997 -4.9463 -4.7531 -4.7176 -4.6163 -4.5340 -4.1652 -3.9139 -3.7341 -3.5736 -3.4163 -3.4070 -2.9624 -2.7572 -2.7052 -2.4891 -2.0839 -1.4793 -1.3978 -0.7188 -0.3623 0.2685 0.4762 0.8223 0.9792 1.1502 1.5689 2.1034 2.2042 2.4489 2.6415 2.9003 3.0290 3.2334 3.3320 3.7589 k = 0.3355-0.0004 0.0000 ( 24560 PWs) bands (ev): -21.1829 -20.6456 -20.1978 -19.8148 -19.3871 -19.2026 -19.0611 -18.4314 -18.2146 -17.8653 -17.6463 -17.3838 -17.0018 -16.9310 -16.6042 -16.4702 -15.9739 -15.7374 -15.5059 -15.3722 -14.9131 -14.7738 -14.1754 -13.7485 -13.6715 -13.4022 -13.2586 -13.1079 -12.7694 -12.4283 -12.1830 -11.7912 -11.4639 -11.1246 -10.9107 -10.6921 -10.6001 -10.3327 -10.0738 -9.9496 -9.5332 -9.2048 -9.0099 -8.9532 -8.7634 -8.5914 -8.5146 -8.4790 -8.3460 -8.0984 -8.0403 -7.9052 -7.7682 -7.7263 -7.5573 -7.4004 -7.3727 -7.2964 -7.0793 -7.0602 -7.0464 -6.8586 -6.7960 -6.4636 -6.4594 -6.4080 -6.0726 -6.0679 -6.0262 -5.6776 -5.5991 -5.5255 -5.4719 -5.2025 -4.9189 -4.7850 -4.7248 -4.5927 -4.4980 -4.1637 -3.8741 -3.7548 -3.5878 -3.4615 -3.3649 -3.0219 -2.7650 -2.7189 -2.4802 -2.0675 -1.4164 -1.4001 -0.7197 -0.3358 0.1869 0.4000 0.8708 0.9907 1.2189 1.5834 2.0729 2.2178 2.4492 2.5827 2.9135 3.0248 3.2358 3.3380 3.7656 k =-0.1684 0.4845 0.0000 ( 24577 PWs) bands (ev): -21.1828 -20.6352 -20.2064 -19.8469 -19.5294 -19.0031 -18.8150 -18.5550 -18.3406 -17.9900 -17.7244 -17.4986 -17.0809 -16.6458 -16.4970 -16.0780 -15.9617 -15.8252 -15.6076 -15.3243 -15.1363 -14.8968 -14.3431 -13.9673 -13.7112 -13.5065 -13.0606 -12.8205 -12.4709 -12.2622 -12.0772 -11.7743 -11.5848 -11.2692 -11.0168 -10.7666 -10.5749 -10.3395 -10.0868 -9.9948 -9.7517 -9.3691 -9.1120 -8.8849 -8.6809 -8.4800 -8.4092 -8.3941 -8.3089 -8.1585 -8.0845 -7.8493 -7.8373 -7.7633 -7.5623 -7.3729 -7.3580 -7.1662 -7.0479 -6.9881 -6.9849 -6.8535 -6.5748 -6.4873 -6.4658 -6.4480 -6.1504 -6.1289 -5.9190 -5.8785 -5.6073 -5.5221 -5.4334 -5.3731 -5.2072 -4.7745 -4.7575 -4.6101 -4.2447 -3.9662 -3.7098 -3.5831 -3.4931 -3.4634 -3.4429 -3.2497 -2.9938 -2.6561 -2.6084 -2.1182 -1.4009 -1.3913 -0.7282 -0.4509 0.4047 0.6887 0.8682 1.0165 1.1804 1.4465 1.8356 2.1838 2.4074 2.5724 2.8108 2.8730 3.1255 3.5051 3.7313 k =-0.3360 0.3878 0.0000 ( 24577 PWs) bands (ev): -21.1813 -20.6333 -20.2451 -19.8014 -19.4668 -19.1101 -18.8090 -18.5654 -18.2838 -18.0612 -17.7339 -17.4498 -16.9818 -16.6684 -16.4887 -16.1175 -15.9577 -15.8178 -15.6678 -15.4354 -15.1464 -14.8315 -14.2344 -13.8422 -13.7800 -13.4964 -13.2192 -12.7149 -12.5898 -12.1701 -12.1251 -11.7912 -11.4782 -11.3731 -10.9277 -10.7533 -10.5664 -10.3457 -10.1824 -10.0917 -9.6340 -9.3043 -9.1379 -8.9138 -8.7430 -8.5393 -8.4041 -8.3292 -8.2635 -8.1575 -8.0159 -7.8670 -7.8166 -7.7281 -7.6077 -7.5078 -7.3153 -7.1126 -7.0614 -6.9900 -6.9528 -6.8584 -6.6087 -6.4960 -6.4591 -6.4473 -6.1333 -6.1243 -5.9164 -5.8999 -5.6280 -5.5403 -5.4485 -5.3984 -5.0930 -4.8774 -4.7898 -4.5708 -4.1517 -3.8562 -3.6750 -3.6294 -3.5141 -3.4474 -3.4457 -3.2339 -3.0484 -2.7912 -2.7106 -2.0661 -1.3944 -1.1384 -0.7190 -0.6143 0.3522 0.5254 0.9210 1.0778 1.2382 1.6188 1.8160 2.1637 2.4679 2.5700 2.7384 2.8175 3.1193 3.4638 3.7324 k = 0.5032 0.0962 0.0000 ( 24577 PWs) bands (ev): -21.1798 -20.6471 -20.1996 -19.8842 -19.3591 -19.1363 -18.8607 -18.5448 -18.3261 -18.0734 -17.6829 -17.4179 -16.9548 -16.6699 -16.4708 -16.2190 -16.0644 -15.7166 -15.6632 -15.3780 -15.1038 -14.9324 -14.3082 -13.8818 -13.6443 -13.3738 -13.2191 -12.8088 -12.5051 -12.3058 -12.0321 -11.7961 -11.6307 -11.3111 -10.9074 -10.8089 -10.6550 -10.3216 -10.0807 -10.0059 -9.7984 -9.2233 -9.0774 -8.8273 -8.7310 -8.5066 -8.3844 -8.3677 -8.2577 -8.2081 -8.0820 -7.9295 -7.8236 -7.8092 -7.5428 -7.3694 -7.3335 -7.2365 -7.0478 -6.9484 -6.9410 -6.8035 -6.6443 -6.5568 -6.4538 -6.4344 -6.1914 -6.0826 -5.9118 -5.8939 -5.6071 -5.5474 -5.4612 -5.3779 -5.1795 -4.7686 -4.7672 -4.5304 -4.1700 -3.8892 -3.7465 -3.7102 -3.5829 -3.4535 -3.3949 -3.2828 -2.9898 -2.6749 -2.5782 -2.1110 -1.4044 -1.3097 -0.7294 -0.4685 0.3248 0.6422 0.8695 1.1343 1.1933 1.4500 1.8110 2.1867 2.3831 2.5742 2.8052 2.8621 3.1284 3.5348 3.7405 k =-0.3350-0.3870 0.0000 ( 24577 PWs) bands (ev): -21.1806 -20.6474 -20.1788 -19.9058 -19.3929 -19.1555 -18.6923 -18.5840 -18.4372 -18.0345 -17.6566 -17.4340 -16.9634 -16.7298 -16.5009 -16.1445 -15.9724 -15.9075 -15.5665 -15.2664 -15.1104 -14.9577 -14.3957 -13.9569 -13.5628 -13.4456 -13.1445 -12.7235 -12.4796 -12.4157 -11.9668 -11.8857 -11.5637 -11.3533 -10.9486 -10.8110 -10.5304 -10.4289 -10.1304 -9.9842 -9.5826 -9.3900 -9.0810 -8.7974 -8.7308 -8.5622 -8.3894 -8.3322 -8.2586 -8.2011 -8.0467 -7.9710 -7.8245 -7.7518 -7.6187 -7.3970 -7.3072 -7.2143 -7.0136 -7.0102 -6.9133 -6.7731 -6.6200 -6.5887 -6.4910 -6.4413 -6.0976 -6.0561 -6.0327 -5.8318 -5.5933 -5.5568 -5.5174 -5.3263 -5.2053 -4.7867 -4.7298 -4.5230 -4.1236 -4.0415 -3.7639 -3.7177 -3.5381 -3.5128 -3.4003 -3.1818 -2.9349 -2.6508 -2.5958 -2.0983 -1.4067 -1.3994 -0.7344 -0.4430 0.4034 0.7212 0.8710 0.9388 1.1817 1.5318 1.7612 2.1673 2.4622 2.5755 2.7705 2.8020 3.1306 3.6663 3.7422 k = 0.5034-0.0975 0.0000 ( 24577 PWs) bands (ev): -21.1803 -20.6377 -20.2421 -19.8184 -19.4072 -19.1168 -18.8881 -18.5180 -18.3354 -18.0027 -17.7596 -17.4325 -16.9857 -16.6404 -16.3559 -16.2459 -16.0605 -15.8105 -15.5885 -15.4549 -15.2120 -14.7900 -14.1923 -13.8635 -13.7427 -13.4336 -13.2969 -12.7664 -12.5521 -12.2028 -12.0366 -11.7809 -11.5865 -11.3596 -10.9134 -10.7474 -10.6196 -10.3230 -10.1508 -10.1062 -9.5659 -9.4076 -9.0829 -8.8805 -8.7762 -8.5142 -8.3958 -8.2840 -8.2265 -8.1773 -8.0823 -7.8801 -7.8542 -7.7162 -7.6707 -7.4219 -7.3316 -7.1121 -7.0688 -6.9780 -6.9284 -6.8088 -6.6384 -6.5206 -6.4853 -6.4774 -6.1364 -6.1171 -5.8998 -5.8884 -5.6040 -5.5399 -5.4633 -5.4316 -5.0699 -4.8797 -4.7994 -4.5674 -4.1044 -3.7549 -3.7068 -3.6916 -3.5982 -3.4340 -3.4200 -3.2664 -3.0252 -2.7864 -2.7174 -2.0617 -1.3956 -1.1021 -0.7194 -0.6177 0.3139 0.4945 0.9085 1.1284 1.2735 1.6685 1.7519 2.1492 2.4669 2.5705 2.7353 2.8159 3.1200 3.4721 3.7334 the Fermi energy is -1.4010 ev ! total energy = -528.64926099 Ry Harris-Foulkes estimate = -528.64926114 Ry estimated scf accuracy < 0.00000017 Ry The total energy is the sum of the following terms: one-electron contribution = -2029.45153695 Ry hartree contribution = 1051.80480922 Ry xc contribution = -160.07888296 Ry ewald contribution = 609.07822026 Ry smearing contrib. (-TS) = -0.00187055 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00203130 0.00307520 0.00000000 atom 2 type 1 force = 0.00066123 0.00743795 0.00000000 atom 3 type 1 force = -0.01132482 -0.00859227 0.00000000 atom 4 type 1 force = -0.02894244 -0.03404130 0.00000000 atom 5 type 1 force = -0.02525631 -0.00939653 0.00000000 atom 6 type 1 force = -0.01187268 0.00146292 0.00000000 atom 7 type 1 force = -0.02352799 0.00831932 0.00000000 atom 8 type 1 force = -0.00364948 0.00564016 0.00000000 atom 9 type 1 force = -0.00503807 -0.00502074 0.00000000 atom 10 type 1 force = -0.00318271 -0.01109493 0.00000000 atom 11 type 1 force = -0.00566511 -0.00526661 0.00000000 atom 12 type 1 force = -0.01081832 0.00029893 0.00000000 atom 13 type 1 force = -0.05097536 -0.03202342 0.00000000 atom 14 type 1 force = 0.05666493 -0.01916374 0.00000000 atom 15 type 1 force = 0.01843258 -0.00756340 0.00000000 atom 16 type 1 force = 0.00764319 -0.02423792 0.00000000 atom 17 type 1 force = 0.00374989 0.01810704 0.00000000 atom 18 type 1 force = 0.01956901 0.01553613 0.00000000 atom 19 type 1 force = 0.01594590 -0.01343247 0.00000000 atom 20 type 1 force = 0.06708536 0.00408493 0.00000000 atom 21 type 1 force = -0.03999375 0.03644110 0.00000000 atom 22 type 1 force = 0.04272280 0.04248301 0.00000000 atom 23 type 1 force = 0.01094427 -0.00307316 0.00000000 atom 24 type 1 force = 0.00024182 -0.00423556 0.00000000 atom 25 type 1 force = -0.01227526 0.01071364 0.00000000 atom 26 type 1 force = 0.01163874 0.02256393 0.00000000 atom 27 type 1 force = 0.01048892 0.00396454 0.00000000 atom 28 type 1 force = 0.02016343 -0.01159415 0.00000000 atom 29 type 1 force = 0.00254382 -0.00401538 0.00000000 atom 30 type 1 force = -0.06500546 -0.04149391 0.00000000 atom 31 type 1 force = -0.01476241 0.00518105 0.00000000 atom 32 type 1 force = 0.00848460 0.00907452 0.00000000 atom 33 type 1 force = 0.00849691 0.00655835 0.00000000 atom 34 type 1 force = 0.00322065 0.03377194 0.00000000 atom 35 type 1 force = 0.00074117 -0.00816161 0.00000000 atom 36 type 1 force = -0.01785840 0.00186135 0.00000000 atom 37 type 1 force = -0.03705738 -0.03606640 0.00000000 atom 38 type 2 force = 0.04308303 0.01637163 0.00000000 atom 39 type 1 force = -0.01270634 -0.04975839 0.00000000 atom 40 type 1 force = -0.00561019 -0.00395468 0.00000000 atom 41 type 1 force = -0.02458070 0.02959999 0.00000000 atom 42 type 1 force = 0.06848841 -0.00444972 0.00000000 atom 43 type 1 force = -0.01499959 0.02811672 0.00000000 atom 44 type 1 force = 0.00330206 0.01925708 0.00000000 atom 45 type 2 force = 0.00282134 0.00671487 0.00000000 Total force = 0.223067 Total SCF correction = 0.001020 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -4.29 -0.00003786 0.00004756 0.00000000 -5.57 7.00 0.00 0.00004756 -0.00004626 0.00000000 7.00 -6.81 0.00 0.00000000 0.00000000 -0.00000341 0.00 0.00 -0.50 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -528.5608026971 Ry enthalpy new = -528.6492609851 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0977513827 bohr new conv_thr = 0.0000006849 Ry new unit-cell volume = 8688.23041 a.u.^3 ( 1287.46290 Ang^3 ) density = 0.70225 g/cm^3 CELL_PARAMETERS (alat= 23.25496969) 0.990839644 0.002700868 0.000000000 -0.493081113 0.856676181 0.000000000 0.000000000 0.000000000 0.812611734 ATOMIC_POSITIONS (crystal) C 0.067902064 0.033288029 0.500000000 C 0.085076932 0.246779129 0.500000000 C 0.101616190 0.449710070 0.500000000 C 0.097388578 0.648485276 0.500000000 C 0.068291538 0.832027822 0.500000000 C 0.269540768 0.036578541 0.500000000 C 0.268122930 0.231736072 0.500000000 C 0.307468557 0.446950795 0.500000000 C 0.302094409 0.651863669 0.500000000 C 0.285087637 0.850534261 0.500000000 C 0.483719742 0.066827308 0.500000000 C 0.464780886 0.257928359 0.500000000 C 0.501381971 0.668264488 0.500000000 C 0.487115280 0.864114719 0.500000000 C 0.685111197 0.067115676 0.500000000 C 0.687022376 0.277303357 0.500000000 C 0.686192865 0.862834318 0.500000000 C 0.881736029 0.049563987 0.500000000 C 0.887997825 0.253658374 0.500000000 C 0.902366080 0.452054575 0.500000000 C 0.881751516 0.626548839 0.500000000 C 0.857680381 0.830923332 0.500000000 C 0.138338179 0.168186338 0.500000000 C 0.168557225 0.382340474 0.500000000 C 0.168689201 0.583765711 0.500000000 C 0.151114256 0.780115828 0.500000000 C 0.134764349 0.966324572 0.500000000 C 0.333201560 0.166625112 0.500000000 C 0.359658181 0.363541744 0.500000000 C 0.375984791 0.584910363 0.500000000 C 0.355410637 0.786459547 0.500000000 C 0.348409399 0.983672073 0.500000000 C 0.548466250 0.206048832 0.500000000 C 0.554732971 0.798034560 0.500000000 C 0.551237310 1.000172296 0.500000000 C 0.753323653 0.201278509 0.500000000 C 0.772185572 0.406904207 0.500000000 N 0.734974301 0.784655321 0.500000000 C 0.749881011 0.995196945 0.500000000 C 0.952001968 0.183584061 0.500000000 C 0.965729716 0.384934383 0.500000000 C 0.967494927 0.581598246 0.500000000 C 0.925450643 0.755680330 0.500000000 C 0.934626162 0.967996300 0.500000000 N 0.479567311 0.378106527 0.500000000 Writing output data file PnPnew.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 8.214E-05 0.000E+00 extrapolated charge 181.01462, renormalised to 182.00000 total cpu time spent up to now is 26263.7 secs per-process dynamical memory: 102.0 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 12.8 negative rho (up, down): 9.264E-05 0.000E+00 total cpu time spent up to now is 28165.5 secs total energy = -528.60601828 Ry Harris-Foulkes estimate = -538.99417856 Ry estimated scf accuracy < 0.07561153 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-05, avg # of iterations = 7.9 negative rho (up, down): 1.173E-03 0.000E+00 total cpu time spent up to now is 29564.4 secs total energy = -528.59996990 Ry Harris-Foulkes estimate = -528.88196294 Ry estimated scf accuracy < 1.37261411 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-05, avg # of iterations = 5.5 negative rho (up, down): 4.510E-04 0.000E+00 total cpu time spent up to now is 30602.6 secs total energy = -528.66105592 Ry Harris-Foulkes estimate = -528.68320214 Ry estimated scf accuracy < 0.06460382 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-05, avg # of iterations = 3.5 negative rho (up, down): 4.089E-04 0.000E+00 total cpu time spent up to now is 31325.1 secs total energy = -528.66860306 Ry Harris-Foulkes estimate = -528.67714848 Ry estimated scf accuracy < 0.10119848 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-05, avg # of iterations = 1.0 negative rho (up, down): 2.161E-04 0.000E+00 total cpu time spent up to now is 31968.0 secs total energy = -528.67087774 Ry Harris-Foulkes estimate = -528.67233503 Ry estimated scf accuracy < 0.00805023 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-06, avg # of iterations = 4.2 negative rho (up, down): 1.295E-04 0.000E+00 total cpu time spent up to now is 32723.7 secs total energy = -528.67110558 Ry Harris-Foulkes estimate = -528.67151852 Ry estimated scf accuracy < 0.00124994 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-07, avg # of iterations = 4.2 negative rho (up, down): 9.822E-05 0.000E+00 total cpu time spent up to now is 33486.8 secs total energy = -528.67103139 Ry Harris-Foulkes estimate = -528.67149576 Ry estimated scf accuracy < 0.00252091 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-07, avg # of iterations = 2.0 negative rho (up, down): 8.162E-05 0.000E+00 total cpu time spent up to now is 34156.8 secs total energy = -528.67120572 Ry Harris-Foulkes estimate = -528.67129327 Ry estimated scf accuracy < 0.00024688 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 2.0 negative rho (up, down): 8.026E-05 0.000E+00 total cpu time spent up to now is 34864.3 secs total energy = -528.67123909 Ry Harris-Foulkes estimate = -528.67126742 Ry estimated scf accuracy < 0.00011789 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-08, avg # of iterations = 2.0 negative rho (up, down): 7.974E-05 0.000E+00 total cpu time spent up to now is 35535.8 secs total energy = -528.67125286 Ry Harris-Foulkes estimate = -528.67125663 Ry estimated scf accuracy < 0.00002827 Ry iteration # 11 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 1.1 negative rho (up, down): 7.965E-05 0.000E+00 total cpu time spent up to now is 36174.3 secs total energy = -528.67125462 Ry Harris-Foulkes estimate = -528.67125504 Ry estimated scf accuracy < 0.00000143 Ry iteration # 12 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-10, avg # of iterations = 2.8 negative rho (up, down): 7.962E-05 0.000E+00 total cpu time spent up to now is 36990.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24495 PWs) bands (ev): -21.3160 -20.6651 -20.1939 -19.7079 -19.5604 -19.3992 -19.2153 -18.2699 -18.0029 -17.6706 -17.5527 -17.3850 -17.3274 -17.0163 -16.8913 -16.6449 -16.4225 -15.8137 -15.1864 -14.7319 -14.6648 -14.5300 -14.3963 -13.8654 -13.8178 -13.5738 -13.3249 -13.1157 -12.9401 -12.5652 -12.3949 -11.9266 -11.6638 -11.2772 -11.0700 -10.2132 -10.0233 -9.8749 -9.8248 -9.7740 -9.6192 -9.4792 -9.3660 -9.1889 -9.1170 -8.6254 -8.5951 -8.4031 -8.2744 -8.2366 -7.9750 -7.8209 -7.8002 -7.6097 -7.5766 -7.5147 -7.3637 -7.3132 -7.1967 -7.1639 -7.0856 -6.9537 -6.8519 -6.7184 -6.6482 -6.5662 -6.0292 -5.8173 -5.6337 -5.5503 -5.4444 -5.4139 -5.2884 -5.0940 -5.0143 -4.8527 -4.6837 -4.4902 -4.4661 -4.4385 -4.2124 -3.9337 -3.6073 -3.4961 -3.2435 -2.7285 -2.4482 -2.4123 -2.2323 -2.0128 -1.7455 -1.3871 -0.7268 -0.1559 -0.0124 0.2394 0.7753 1.1099 1.3078 1.9471 1.9951 2.3568 2.5402 2.7026 3.0259 3.3993 3.5212 3.5610 3.5915 k =-0.0005 0.1942 0.0000 ( 24571 PWs) bands (ev): -21.3150 -20.6616 -20.2016 -19.7882 -19.5610 -19.2930 -19.1430 -18.3233 -18.0704 -17.8544 -17.5652 -17.4418 -17.1343 -17.0613 -16.7683 -16.5931 -16.2845 -15.7471 -15.2163 -14.9444 -14.8765 -14.6030 -14.4747 -13.8219 -13.6629 -13.4203 -13.3320 -13.0981 -12.9925 -12.4578 -12.3112 -12.0054 -11.4964 -11.2434 -10.9342 -10.5365 -10.2680 -10.1761 -9.8970 -9.7642 -9.5708 -9.4643 -9.1775 -9.0964 -8.8558 -8.6977 -8.5707 -8.4393 -8.3231 -8.1146 -7.9374 -7.9202 -7.7543 -7.6989 -7.6312 -7.5252 -7.5241 -7.2427 -7.1977 -7.0450 -7.0323 -6.9234 -6.7920 -6.6449 -6.5378 -6.4884 -6.1129 -5.8490 -5.7305 -5.6467 -5.5623 -5.5263 -5.3298 -5.1324 -4.7641 -4.7525 -4.7249 -4.6107 -4.4798 -4.4353 -4.0942 -3.7744 -3.5975 -3.4567 -3.2711 -2.7028 -2.6323 -2.5333 -2.3182 -1.9329 -1.7627 -1.3846 -0.7326 -0.1555 0.1049 0.3709 0.8065 1.0673 1.1920 1.8458 2.1380 2.3050 2.3909 2.8236 2.9512 3.2226 3.4751 3.4888 3.5502 k =-0.0011 0.3885 0.0000 ( 24565 PWs) bands (ev): -21.3131 -20.6539 -20.2187 -19.8780 -19.5800 -19.1024 -18.9533 -18.4813 -18.3296 -17.8612 -17.6722 -17.4574 -17.3489 -16.6962 -16.6093 -16.2985 -16.0845 -15.6469 -15.5161 -15.2907 -15.0707 -14.7592 -14.4737 -13.8854 -13.6510 -13.4927 -13.1802 -12.9574 -12.6125 -12.5038 -12.0957 -11.9244 -11.3159 -11.1645 -11.0119 -10.8459 -10.6469 -10.4189 -10.0374 -9.7880 -9.6505 -9.4276 -9.1498 -8.9194 -8.6605 -8.5994 -8.5037 -8.4522 -8.2541 -8.1436 -8.1114 -7.9739 -7.7870 -7.7532 -7.6010 -7.5393 -7.4302 -7.1895 -7.0415 -7.0060 -6.9839 -6.7950 -6.7835 -6.5166 -6.4920 -6.3653 -6.2167 -6.1045 -5.8449 -5.8090 -5.6351 -5.4578 -5.3709 -5.1333 -4.9803 -4.9599 -4.6700 -4.5694 -4.3663 -4.1169 -3.8626 -3.5657 -3.5197 -3.4059 -3.3390 -3.0170 -2.8573 -2.6492 -2.4131 -1.9545 -1.6841 -1.3815 -0.7439 -0.1806 0.2850 0.6627 0.8920 0.9840 1.1597 1.6076 1.9885 2.2884 2.4902 2.5799 2.9320 3.1099 3.3734 3.3916 3.4939 k = 0.0016-0.5827 0.0000 ( 24604 PWs) bands (ev): -21.3121 -20.6496 -20.2284 -19.9099 -19.5883 -18.9873 -18.7631 -18.6135 -18.5327 -17.8429 -17.6733 -17.4887 -17.4459 -16.6948 -16.1318 -16.0895 -16.0230 -15.8810 -15.8079 -15.3515 -15.0551 -14.8727 -14.4587 -14.0061 -13.6243 -13.5198 -13.1729 -12.8783 -12.5278 -12.1058 -12.0604 -11.9182 -11.3784 -11.2367 -11.1924 -10.9414 -10.6163 -10.4165 -10.1939 -9.7878 -9.6657 -9.4186 -9.1352 -8.9526 -8.7434 -8.5374 -8.4463 -8.4097 -8.2147 -8.1576 -8.0910 -7.9163 -7.7886 -7.7735 -7.6015 -7.5475 -7.4938 -7.1808 -7.0126 -6.8735 -6.8531 -6.7362 -6.6386 -6.5545 -6.5221 -6.4225 -6.3271 -6.2574 -5.9961 -5.7790 -5.4530 -5.3957 -5.3395 -5.2370 -5.1360 -5.0683 -4.6726 -4.6188 -4.3376 -3.6460 -3.5876 -3.5445 -3.5367 -3.4726 -3.3862 -3.3544 -3.0254 -2.6216 -2.4522 -1.9943 -1.6281 -1.3812 -0.7493 -0.2116 0.4078 0.6546 0.9597 1.0645 1.2978 1.5225 1.6782 2.2193 2.5547 2.6021 2.7545 3.2513 3.3107 3.3385 3.4580 k = 0.1674 0.2909 0.0000 ( 24560 PWs) bands (ev): -21.3128 -20.6623 -20.1986 -19.8948 -19.4968 -19.2387 -18.9781 -18.3767 -18.3305 -17.9491 -17.6126 -17.4016 -17.1402 -16.9173 -16.6428 -16.4137 -16.1574 -15.6800 -15.3978 -15.1872 -15.0197 -14.8308 -14.3433 -13.9685 -13.5327 -13.4480 -13.2051 -13.0130 -12.8108 -12.3285 -12.2262 -12.0533 -11.3194 -11.1467 -10.9344 -10.8428 -10.7181 -10.2439 -10.0335 -9.7780 -9.6228 -9.3894 -9.0527 -8.9089 -8.7919 -8.5561 -8.5211 -8.4483 -8.3521 -8.1612 -8.0717 -8.0328 -7.7876 -7.7509 -7.6020 -7.4096 -7.4070 -7.1797 -7.1642 -7.1297 -6.9698 -6.8145 -6.7835 -6.5664 -6.5288 -6.3520 -6.1112 -5.9887 -5.9019 -5.7148 -5.6185 -5.5373 -5.5218 -5.0829 -4.9058 -4.8188 -4.6052 -4.5183 -4.4601 -4.2737 -3.8713 -3.7216 -3.6060 -3.4060 -3.2844 -2.9113 -2.6614 -2.5935 -2.5506 -1.9536 -1.6270 -1.3849 -0.7445 -0.2465 0.4029 0.4662 0.8852 0.9780 1.0988 1.9027 1.9836 2.1739 2.4580 2.7566 2.8177 3.0273 3.2600 3.5643 3.7105 k = 0.1669 0.4852 0.0000 ( 24577 PWs) bands (ev): -21.3114 -20.6534 -20.2292 -19.9153 -19.5409 -19.0824 -18.7350 -18.6103 -18.4510 -18.0108 -17.7095 -17.5025 -17.1623 -16.6341 -16.4503 -16.1293 -16.0209 -15.9557 -15.4806 -15.3413 -15.1130 -14.9504 -14.3718 -14.0811 -13.6511 -13.5173 -13.0629 -12.8408 -12.3923 -12.3071 -12.0846 -11.9218 -11.5579 -11.3025 -11.0651 -10.7661 -10.6120 -10.4279 -10.1434 -9.9938 -9.5582 -9.4339 -9.1514 -8.9108 -8.6904 -8.5338 -8.4445 -8.4347 -8.2058 -8.2055 -8.0620 -7.9674 -7.8563 -7.8065 -7.5893 -7.3898 -7.3056 -7.1772 -7.1180 -7.0021 -6.9636 -6.7881 -6.6353 -6.5757 -6.5241 -6.4627 -6.1691 -6.0214 -5.9315 -5.8332 -5.6360 -5.5027 -5.4389 -5.3056 -5.1491 -4.7882 -4.6112 -4.5929 -4.2107 -3.9608 -3.6391 -3.5781 -3.5585 -3.5241 -3.3533 -3.1078 -2.9193 -2.6284 -2.6216 -2.0523 -1.4369 -1.3826 -0.7501 -0.3743 0.5016 0.6989 0.9175 0.9692 1.3384 1.5334 1.8228 2.2005 2.5580 2.5829 2.8077 2.8153 3.1436 3.7037 3.7526 k = 0.3348 0.5818 0.0000 ( 24594 PWs) bands (ev): -21.3096 -20.6513 -20.2686 -19.8922 -19.4769 -19.0888 -18.8286 -18.5385 -18.3508 -18.2219 -17.8135 -17.4757 -16.7911 -16.5727 -16.5199 -16.3783 -15.9920 -15.8026 -15.5327 -15.4302 -15.1308 -15.0392 -14.2347 -14.1406 -13.7605 -13.4349 -13.1667 -12.5302 -12.3730 -12.1715 -12.0984 -11.9353 -11.7882 -11.4610 -10.9971 -10.6429 -10.5865 -10.4320 -10.1464 -9.9685 -9.7910 -9.5632 -9.1156 -8.8300 -8.6135 -8.4904 -8.3816 -8.3694 -8.2964 -8.2765 -8.1705 -7.9242 -7.8192 -7.7088 -7.5379 -7.3546 -7.2677 -7.2334 -7.0941 -7.0355 -6.9384 -6.7939 -6.7436 -6.6084 -6.5956 -6.2219 -6.0903 -6.0235 -5.8993 -5.8565 -5.8445 -5.5738 -5.4927 -5.3211 -5.2011 -4.7895 -4.6900 -4.1688 -4.1158 -4.0263 -3.7960 -3.5391 -3.5145 -3.3646 -3.3515 -3.1713 -3.0751 -2.7889 -2.6562 -2.0984 -1.3799 -1.0376 -0.7467 -0.7086 0.4770 0.7527 0.9379 1.1167 1.3632 1.5679 1.9450 1.9733 2.5128 2.6526 2.6970 2.7215 3.0209 3.7354 4.1488 k =-0.1685 0.0976 0.0000 ( 24571 PWs) bands (ev): -21.3144 -20.6610 -20.2229 -19.7523 -19.5293 -19.3265 -19.1615 -18.3468 -18.1166 -17.7441 -17.5436 -17.4294 -17.2746 -17.0059 -16.7728 -16.5286 -16.2817 -15.7786 -15.2882 -15.0655 -14.8326 -14.5632 -14.2987 -13.8537 -13.5776 -13.5393 -13.3181 -13.1753 -12.9422 -12.5097 -12.3400 -11.9204 -11.4888 -11.2348 -10.9454 -10.4950 -10.2633 -10.2192 -10.0201 -9.7349 -9.5728 -9.3485 -9.1703 -9.0294 -8.9036 -8.7844 -8.5693 -8.5629 -8.2149 -8.0475 -7.9083 -7.9059 -7.7705 -7.7604 -7.6845 -7.4612 -7.4315 -7.2786 -7.2453 -7.0637 -7.0307 -6.9627 -6.7507 -6.6537 -6.5106 -6.4988 -6.0492 -5.9333 -5.7797 -5.6104 -5.6046 -5.5374 -5.2241 -5.0750 -4.9537 -4.7159 -4.7020 -4.5762 -4.5172 -4.4326 -3.9585 -3.8135 -3.5800 -3.4788 -3.2608 -2.7319 -2.6626 -2.6031 -2.2750 -2.0726 -1.5506 -1.3825 -0.7285 -0.2301 0.0844 0.3735 0.7986 1.0866 1.3028 1.7420 2.0991 2.3793 2.3907 2.7774 3.1179 3.2339 3.4153 3.4478 3.6052 k = 0.1679 0.0967 0.0000 ( 24571 PWs) bands (ev): -21.3143 -20.6657 -20.1982 -19.8146 -19.4440 -19.3746 -19.1558 -18.3288 -18.1238 -17.8427 -17.4866 -17.3274 -17.2792 -17.0294 -16.7913 -16.6011 -16.2543 -15.7672 -15.2392 -15.0859 -14.8528 -14.5693 -14.3221 -13.8225 -13.6151 -13.4484 -13.4050 -13.0872 -12.9793 -12.5305 -12.3116 -11.9080 -11.5205 -11.2205 -11.0245 -10.5055 -10.3553 -10.1802 -9.8536 -9.7460 -9.5504 -9.3986 -9.1782 -9.0495 -8.8940 -8.6711 -8.5687 -8.5141 -8.3186 -8.1145 -7.9535 -7.9402 -7.7726 -7.6923 -7.6711 -7.4977 -7.4013 -7.2397 -7.2262 -7.1157 -7.0622 -6.8549 -6.7949 -6.6435 -6.5290 -6.4957 -6.1079 -5.8680 -5.7968 -5.6494 -5.5766 -5.5244 -5.2714 -5.0020 -4.8737 -4.7846 -4.7509 -4.5749 -4.4740 -4.4318 -4.0033 -3.8426 -3.6088 -3.4646 -3.2476 -2.7110 -2.6725 -2.5242 -2.3345 -1.9463 -1.6832 -1.3860 -0.7335 -0.1638 0.0859 0.3545 0.8120 1.0560 1.2319 1.8462 2.1101 2.3367 2.3908 2.7888 2.9717 3.2193 3.4606 3.4701 3.6105 k =-0.3369 0.1952 0.0000 ( 24565 PWs) bands (ev): -21.3113 -20.6507 -20.2806 -19.7953 -19.4901 -19.2236 -18.9877 -18.4855 -18.3324 -17.9115 -17.5494 -17.4550 -17.3318 -16.7445 -16.4581 -16.3540 -16.0662 -15.7884 -15.4983 -15.3977 -15.2372 -14.5456 -14.2976 -13.7940 -13.6711 -13.5353 -13.2690 -13.0027 -12.7914 -12.3070 -12.1675 -11.8876 -11.3280 -11.1106 -10.9792 -10.7617 -10.6963 -10.4597 -10.1997 -9.7207 -9.6360 -9.3727 -9.1404 -8.9500 -8.7140 -8.5746 -8.4977 -8.4635 -8.3279 -8.1037 -8.1028 -7.8557 -7.8418 -7.7199 -7.6355 -7.4990 -7.4353 -7.2017 -7.0432 -7.0329 -6.9675 -6.7827 -6.7787 -6.5579 -6.4606 -6.3335 -6.1940 -6.0776 -5.9497 -5.9188 -5.5444 -5.4824 -5.3896 -5.1425 -5.0501 -4.7939 -4.7204 -4.6933 -4.2020 -4.0526 -3.7272 -3.5795 -3.5100 -3.4402 -3.3110 -3.0690 -2.9239 -2.7384 -2.6530 -1.9557 -1.3735 -1.2913 -0.7321 -0.3955 0.2433 0.5219 0.9347 1.0757 1.2720 1.7563 2.0245 2.0949 2.4889 2.6779 2.9421 3.1381 3.3466 3.3994 3.5080 k = 0.3359 0.1933 0.0000 ( 24565 PWs) bands (ev): -21.3109 -20.6665 -20.2083 -19.9155 -19.3737 -19.2899 -18.9567 -18.4926 -18.3269 -18.0240 -17.4772 -17.4030 -17.2151 -16.8590 -16.5451 -16.4233 -15.9747 -15.7534 -15.5674 -15.3329 -15.1152 -14.7122 -14.3819 -13.7777 -13.5960 -13.4165 -13.1903 -13.0655 -12.7080 -12.5300 -12.1342 -11.8046 -11.3927 -11.1906 -10.9328 -10.8981 -10.7199 -10.4431 -10.0697 -9.7779 -9.6088 -9.2663 -9.0607 -8.8870 -8.7239 -8.6200 -8.4931 -8.4543 -8.2849 -8.1691 -8.1430 -7.9857 -7.7912 -7.7736 -7.5846 -7.4558 -7.4152 -7.2646 -7.1656 -7.0343 -6.8460 -6.7852 -6.7497 -6.5363 -6.4899 -6.4019 -6.1860 -6.1304 -5.8947 -5.7643 -5.7167 -5.4599 -5.3821 -5.0655 -4.9699 -4.9662 -4.6520 -4.5401 -4.2694 -4.1461 -3.8743 -3.6065 -3.5883 -3.4189 -3.2633 -3.1079 -2.8403 -2.6712 -2.4127 -1.9562 -1.5570 -1.3858 -0.7462 -0.2365 0.2598 0.6496 0.9047 0.9771 1.2134 1.6148 1.9955 2.2516 2.4900 2.5552 2.9287 3.1464 3.3692 3.3848 3.5117 k = 0.5054-0.2927 0.0000 ( 24604 PWs) bands (ev): -21.3097 -20.6441 -20.3095 -19.8089 -19.4686 -19.1887 -18.8192 -18.5885 -18.4607 -17.9997 -17.5367 -17.4591 -17.3875 -16.4356 -16.3895 -16.1532 -16.0280 -15.8987 -15.7270 -15.5730 -15.2161 -14.6219 -14.3053 -13.8645 -13.6473 -13.5630 -13.2668 -12.9858 -12.5543 -12.1467 -11.9778 -11.8462 -11.5254 -11.1822 -11.0407 -10.9045 -10.7311 -10.4860 -10.1038 -9.7667 -9.6934 -9.5379 -9.0381 -8.8974 -8.8332 -8.6448 -8.4339 -8.3063 -8.2145 -8.1153 -8.0163 -7.8964 -7.8682 -7.8111 -7.6748 -7.5743 -7.4371 -7.0874 -7.0158 -6.8511 -6.8078 -6.7818 -6.6016 -6.5508 -6.5210 -6.4649 -6.3440 -6.2924 -5.8962 -5.8465 -5.6398 -5.5000 -5.3659 -5.1344 -5.0492 -4.9255 -4.8094 -4.7484 -3.8306 -3.7216 -3.6194 -3.5513 -3.4643 -3.4497 -3.3789 -3.3614 -3.1096 -2.8601 -2.7417 -1.9139 -1.3689 -1.1617 -0.7339 -0.4884 0.2778 0.5166 1.0066 1.1801 1.4481 1.5707 1.8694 2.2821 2.3420 2.5949 2.7696 3.1158 3.3118 3.4606 3.4727 k =-0.5038-0.2900 0.0000 ( 24604 PWs) bands (ev): -21.3092 -20.6668 -20.2143 -19.9501 -19.3569 -19.2426 -18.7019 -18.6493 -18.5248 -18.0551 -17.5183 -17.4163 -17.2104 -16.7697 -16.2523 -16.2185 -15.9965 -15.9588 -15.7218 -15.3498 -15.1351 -14.8473 -14.4611 -13.7973 -13.5916 -13.3701 -13.1415 -13.0650 -12.5770 -12.2394 -12.0766 -11.8392 -11.5018 -11.2497 -11.0708 -10.9472 -10.5736 -10.4829 -10.3178 -9.8164 -9.5928 -9.2040 -9.0872 -8.8788 -8.8107 -8.6411 -8.4150 -8.2778 -8.2675 -8.1203 -8.0580 -7.9770 -7.9270 -7.8018 -7.6526 -7.4937 -7.4514 -7.2516 -6.9616 -6.8624 -6.7950 -6.7510 -6.6498 -6.6466 -6.4992 -6.4406 -6.3586 -6.1795 -6.0234 -5.7831 -5.4892 -5.4356 -5.3797 -5.2865 -5.1085 -4.9663 -4.6546 -4.5719 -4.1344 -3.7272 -3.6859 -3.6031 -3.5730 -3.5317 -3.4290 -3.2745 -2.9945 -2.6494 -2.4377 -1.9867 -1.4989 -1.3868 -0.7523 -0.2870 0.3647 0.6774 0.9649 1.1444 1.2971 1.4531 1.7078 2.2187 2.5060 2.6027 2.7504 3.2758 3.3330 3.3345 3.4759 k =-0.1690 0.2918 0.0000 ( 24560 PWs) bands (ev): -21.3130 -20.6522 -20.2496 -19.8000 -19.5702 -19.1849 -19.0243 -18.4728 -18.1104 -18.0201 -17.6696 -17.4354 -17.0632 -17.0059 -16.6111 -16.3748 -16.0992 -15.6892 -15.4393 -15.2710 -15.0172 -14.7922 -14.2800 -13.8679 -13.6940 -13.4638 -13.2344 -12.9692 -12.7854 -12.4848 -12.1974 -11.9243 -11.3945 -11.0691 -10.9171 -10.7499 -10.5778 -10.3531 -10.0627 -10.0103 -9.5349 -9.3600 -9.0686 -8.9437 -8.8345 -8.6632 -8.5231 -8.4258 -8.3104 -8.0885 -8.0412 -7.8869 -7.8320 -7.7457 -7.6149 -7.4180 -7.4107 -7.2460 -7.1684 -7.0860 -6.9950 -6.8751 -6.8176 -6.4816 -6.4528 -6.3331 -6.1229 -6.0039 -5.9920 -5.6973 -5.5907 -5.5482 -5.4851 -5.1964 -4.8290 -4.7494 -4.6157 -4.6098 -4.5415 -4.1765 -3.8936 -3.5540 -3.5361 -3.4291 -3.3260 -2.9455 -2.7687 -2.7004 -2.4924 -2.0264 -1.4662 -1.3780 -0.7345 -0.3217 0.2933 0.5432 0.8798 1.0294 1.2227 1.6305 2.1150 2.2436 2.4576 2.7095 2.9621 3.0387 3.2497 3.4249 3.7727 k = 0.3364-0.0009 0.0000 ( 24560 PWs) bands (ev): -21.3116 -20.6612 -20.2414 -19.8429 -19.4182 -19.2530 -19.0876 -18.4757 -18.2128 -17.9043 -17.6728 -17.3957 -17.0318 -16.9730 -16.6226 -16.4583 -16.0055 -15.7798 -15.5210 -15.3520 -14.9368 -14.7907 -14.1671 -13.7863 -13.6682 -13.4336 -13.2917 -13.1112 -12.7828 -12.4644 -12.2179 -11.7851 -11.4815 -11.1537 -10.9491 -10.7311 -10.6063 -10.3444 -10.0442 -9.9778 -9.5916 -9.2166 -9.0267 -8.9380 -8.7763 -8.6133 -8.5445 -8.5171 -8.3589 -8.1166 -8.0756 -7.9413 -7.8040 -7.7080 -7.5715 -7.4243 -7.3813 -7.3390 -7.1122 -7.0937 -7.0115 -6.8795 -6.7656 -6.4537 -6.4420 -6.3942 -6.1097 -6.1077 -5.9910 -5.6690 -5.6132 -5.4908 -5.4858 -5.2063 -4.8329 -4.7831 -4.5884 -4.5846 -4.5142 -4.1573 -3.8613 -3.5826 -3.5695 -3.4690 -3.2682 -3.0255 -2.7579 -2.7168 -2.4780 -2.0257 -1.3808 -1.3746 -0.7362 -0.3411 0.2482 0.4835 0.9342 1.0321 1.2662 1.6228 2.0999 2.2760 2.4574 2.6626 2.9595 3.0365 3.2499 3.4372 3.7830 k =-0.1695 0.4861 0.0000 ( 24577 PWs) bands (ev): -21.3115 -20.6480 -20.2549 -19.8759 -19.5652 -19.0270 -18.8615 -18.5834 -18.3543 -18.0399 -17.7527 -17.5040 -17.1207 -16.6322 -16.5459 -16.0593 -15.9789 -15.8457 -15.6486 -15.3228 -15.1816 -14.8914 -14.3610 -13.9915 -13.7327 -13.5321 -13.0742 -12.8205 -12.4739 -12.2937 -12.0985 -11.8036 -11.5998 -11.2568 -11.0628 -10.7807 -10.6121 -10.3695 -10.1150 -10.0231 -9.7579 -9.3846 -9.0913 -8.9032 -8.7174 -8.5040 -8.4471 -8.4184 -8.3233 -8.1953 -8.0983 -7.8672 -7.8481 -7.7347 -7.5512 -7.3960 -7.3799 -7.1946 -7.0852 -7.0044 -6.9981 -6.8818 -6.5879 -6.5168 -6.4861 -6.4236 -6.1749 -6.0966 -5.9162 -5.8570 -5.6347 -5.5359 -5.3806 -5.3620 -5.0964 -4.7497 -4.6591 -4.6128 -4.2249 -3.9973 -3.5735 -3.5033 -3.4836 -3.4333 -3.3955 -3.2612 -2.9804 -2.6468 -2.6146 -2.0615 -1.3818 -1.3790 -0.7450 -0.4064 0.4461 0.7184 0.9283 1.0827 1.2498 1.5015 1.8860 2.2421 2.4507 2.5820 2.8189 2.9168 3.1414 3.5908 3.7489 k =-0.3375 0.3894 0.0000 ( 24577 PWs) bands (ev): -21.3103 -20.6452 -20.2942 -19.8270 -19.5054 -19.1396 -18.8512 -18.5896 -18.3264 -18.0694 -17.7713 -17.4558 -17.0285 -16.7052 -16.4784 -16.1011 -15.9713 -15.8678 -15.7013 -15.4445 -15.1455 -14.8428 -14.2637 -13.8688 -13.7884 -13.5341 -13.2289 -12.7146 -12.5988 -12.1971 -12.1273 -11.8406 -11.4911 -11.3774 -10.9663 -10.7835 -10.5832 -10.3721 -10.1927 -10.1004 -9.6496 -9.3227 -9.1772 -8.9149 -8.7500 -8.5674 -8.4413 -8.3776 -8.2440 -8.1934 -8.0513 -7.9027 -7.8116 -7.7173 -7.6036 -7.5467 -7.3438 -7.1079 -7.0453 -7.0171 -6.9464 -6.8952 -6.6202 -6.5148 -6.4617 -6.4575 -6.1404 -6.1176 -5.9274 -5.8904 -5.6272 -5.5438 -5.4615 -5.3848 -4.9629 -4.7745 -4.7551 -4.5840 -4.1452 -3.8561 -3.5953 -3.5266 -3.4510 -3.4380 -3.3928 -3.2320 -3.0589 -2.7937 -2.7060 -2.0118 -1.3729 -1.1277 -0.7373 -0.5828 0.4135 0.5643 0.9754 1.1454 1.3275 1.6452 1.8556 2.2041 2.5151 2.5795 2.8000 2.8275 3.1333 3.5482 3.7468 k = 0.5044 0.0957 0.0000 ( 24577 PWs) bands (ev): -21.3093 -20.6615 -20.2431 -19.9133 -19.3924 -19.1838 -18.8852 -18.5851 -18.3300 -18.1231 -17.7123 -17.4131 -16.9682 -16.7025 -16.5152 -16.2259 -16.0899 -15.7571 -15.6489 -15.3943 -15.1341 -14.9286 -14.3042 -13.9039 -13.6676 -13.3868 -13.2380 -12.8402 -12.5177 -12.3092 -12.0638 -11.8473 -11.6255 -11.3126 -10.9471 -10.8420 -10.6878 -10.3480 -10.1009 -10.0223 -9.7953 -9.2337 -9.0502 -8.8596 -8.7575 -8.5153 -8.4253 -8.3813 -8.2586 -8.2393 -8.1115 -7.9745 -7.8595 -7.7991 -7.5265 -7.3988 -7.3584 -7.2326 -7.0856 -6.9870 -6.9693 -6.7820 -6.6631 -6.5640 -6.4698 -6.4475 -6.2166 -6.0590 -5.9125 -5.8580 -5.6198 -5.5273 -5.4313 -5.3765 -5.1166 -4.7465 -4.6186 -4.5298 -4.1666 -3.9043 -3.6958 -3.5844 -3.5705 -3.4485 -3.3223 -3.2940 -2.9625 -2.6684 -2.5739 -2.0629 -1.3833 -1.2670 -0.7473 -0.4679 0.3871 0.7090 0.9258 1.1915 1.2357 1.4923 1.8703 2.2601 2.4091 2.5818 2.8161 2.9146 3.1437 3.6255 3.7608 k =-0.3354-0.3876 0.0000 ( 24577 PWs) bands (ev): -21.3099 -20.6620 -20.2223 -19.9355 -19.4283 -19.1985 -18.7182 -18.6043 -18.4754 -18.0675 -17.6927 -17.4298 -16.9709 -16.7814 -16.5032 -16.1581 -16.0092 -15.9388 -15.5887 -15.2759 -15.1149 -14.9588 -14.3992 -13.9896 -13.5901 -13.4380 -13.1733 -12.7491 -12.4803 -12.4332 -11.9974 -11.9291 -11.5661 -11.3555 -10.9791 -10.8310 -10.5776 -10.4805 -10.1620 -9.9757 -9.5782 -9.3845 -9.0742 -8.8083 -8.7530 -8.5781 -8.4307 -8.3707 -8.2555 -8.2321 -8.0933 -7.9687 -7.8593 -7.7719 -7.6099 -7.3725 -7.3343 -7.2459 -7.0657 -7.0324 -6.9047 -6.7889 -6.6474 -6.5844 -6.5300 -6.4631 -6.1021 -6.0509 -6.0258 -5.8018 -5.5916 -5.5338 -5.4406 -5.3318 -5.1690 -4.7752 -4.5871 -4.5129 -4.1167 -4.0333 -3.7112 -3.5901 -3.5712 -3.5383 -3.2990 -3.1888 -2.8956 -2.6423 -2.5919 -2.0465 -1.3854 -1.3722 -0.7516 -0.4177 0.4581 0.7444 0.9358 0.9686 1.3031 1.5697 1.8184 2.1929 2.5187 2.5830 2.8127 2.8343 3.1459 3.7423 3.7631 k = 0.5049-0.0985 0.0000 ( 24577 PWs) bands (ev): -21.3095 -20.6502 -20.2894 -19.8450 -19.4420 -19.1564 -18.9212 -18.5546 -18.3602 -18.0169 -17.7997 -17.4361 -17.0304 -16.6496 -16.3809 -16.2364 -16.1046 -15.8431 -15.6021 -15.4513 -15.2199 -14.8070 -14.2115 -13.8807 -13.7625 -13.4663 -13.3064 -12.7916 -12.5325 -12.2084 -12.0981 -11.8162 -11.5908 -11.3571 -10.9408 -10.7913 -10.6622 -10.3084 -10.1638 -10.1284 -9.5802 -9.4471 -9.0800 -8.8815 -8.7902 -8.5610 -8.4338 -8.3060 -8.2142 -8.2117 -8.0893 -7.9180 -7.8913 -7.7363 -7.6816 -7.4185 -7.3578 -7.1038 -7.0686 -6.9842 -6.9565 -6.8143 -6.6528 -6.5325 -6.5006 -6.4774 -6.1478 -6.1191 -5.9061 -5.8757 -5.6020 -5.5319 -5.4799 -5.4191 -4.9699 -4.7838 -4.7346 -4.5804 -4.0899 -3.7482 -3.7062 -3.5895 -3.4967 -3.4297 -3.3349 -3.2774 -3.0265 -2.7847 -2.7142 -2.0120 -1.3743 -1.0677 -0.7381 -0.6154 0.3836 0.5523 0.9692 1.1880 1.3246 1.6815 1.8218 2.2196 2.4861 2.5792 2.8015 2.8273 3.1331 3.5590 3.7485 the Fermi energy is -1.3805 ev ! total energy = -528.67125480 Ry Harris-Foulkes estimate = -528.67125498 Ry estimated scf accuracy < 0.00000022 Ry The total energy is the sum of the following terms: one-electron contribution = -2043.01372997 Ry hartree contribution = 1058.74392119 Ry xc contribution = -160.40000847 Ry ewald contribution = 616.00036382 Ry smearing contrib. (-TS) = -0.00180136 Ry convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.01315551 0.00539389 0.00000000 atom 2 type 1 force = 0.00457753 0.00162790 0.00000000 atom 3 type 1 force = -0.00450240 0.01160066 0.00000000 atom 4 type 1 force = 0.02254658 0.02415464 0.00000000 atom 5 type 1 force = 0.00044904 0.00546750 0.00000000 atom 6 type 1 force = 0.01163445 -0.00764161 0.00000000 atom 7 type 1 force = 0.02338223 -0.00262793 0.00000000 atom 8 type 1 force = -0.01362855 -0.01324177 0.00000000 atom 9 type 1 force = -0.02434591 -0.00156067 0.00000000 atom 10 type 1 force = 0.00304016 0.00610846 0.00000000 atom 11 type 1 force = -0.00022184 -0.00163085 0.00000000 atom 12 type 1 force = 0.00459973 0.00228530 0.00000000 atom 13 type 1 force = -0.00950271 0.00174638 0.00000000 atom 14 type 1 force = -0.00254071 -0.00009972 0.00000000 atom 15 type 1 force = -0.00291044 -0.01327607 0.00000000 atom 16 type 1 force = 0.00356862 -0.03203583 0.00000000 atom 17 type 1 force = -0.00375288 -0.00337130 0.00000000 atom 18 type 1 force = -0.01527548 -0.00997486 0.00000000 atom 19 type 1 force = -0.01510962 0.00674005 0.00000000 atom 20 type 1 force = -0.03064821 0.00195866 0.00000000 atom 21 type 1 force = 0.00443643 -0.00733741 0.00000000 atom 22 type 1 force = 0.05896161 0.04049436 0.00000000 atom 23 type 1 force = -0.01169359 0.00238125 0.00000000 atom 24 type 1 force = -0.00503636 -0.00635673 0.00000000 atom 25 type 1 force = -0.01208827 -0.01266408 0.00000000 atom 26 type 1 force = -0.01706967 -0.01321542 0.00000000 atom 27 type 1 force = -0.01124552 -0.00431817 0.00000000 atom 28 type 1 force = -0.01782211 0.01417654 0.00000000 atom 29 type 1 force = 0.00165833 0.00394781 0.00000000 atom 30 type 1 force = -0.05913637 -0.02550113 0.00000000 atom 31 type 1 force = 0.02145714 -0.00195856 0.00000000 atom 32 type 1 force = -0.00345325 0.00220029 0.00000000 atom 33 type 1 force = -0.00284981 -0.00372282 0.00000000 atom 34 type 1 force = 0.01722495 -0.01335129 0.00000000 atom 35 type 1 force = 0.01770533 -0.00749090 0.00000000 atom 36 type 1 force = 0.01084447 -0.00926035 0.00000000 atom 37 type 1 force = 0.01219581 0.01353813 0.00000000 atom 38 type 2 force = 0.00311720 -0.02125133 0.00000000 atom 39 type 1 force = 0.02052498 0.01016244 0.00000000 atom 40 type 1 force = 0.00344778 0.00224078 0.00000000 atom 41 type 1 force = 0.02752499 -0.01939992 0.00000000 atom 42 type 1 force = -0.03257393 -0.00240991 0.00000000 atom 43 type 1 force = -0.00084877 0.04278385 0.00000000 atom 44 type 1 force = 0.01225882 0.02838946 0.00000000 atom 45 type 2 force = -0.00205527 0.00630029 0.00000000 Total force = 0.158425 Total SCF correction = 0.001160 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 3.67 0.00003718 0.00003574 0.00000000 5.47 5.26 0.00 0.00003574 0.00004094 0.00000000 5.26 6.02 0.00 0.00000000 0.00000000 -0.00000328 0.00 0.00 -0.48 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -528.6492609851 Ry enthalpy new = -528.6712547956 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0909342530 bohr new conv_thr = 0.0000005914 Ry new unit-cell volume = 8682.14573 a.u.^3 ( 1286.56124 Ang^3 ) density = 0.70274 g/cm^3 CELL_PARAMETERS (alat= 23.25496969) 0.990496033 0.004240043 0.000000000 -0.491576229 0.855612479 0.000000000 0.000000000 0.000000000 0.812611734 ATOMIC_POSITIONS (crystal) C 0.068599678 0.033659925 0.500000000 C 0.085330976 0.246947435 0.500000000 C 0.101373801 0.450055002 0.500000000 C 0.097989825 0.648988996 0.500000000 C 0.067980153 0.832122541 0.500000000 C 0.269638134 0.036264107 0.500000000 C 0.268696489 0.231789749 0.500000000 C 0.306538645 0.446365846 0.500000000 C 0.300835057 0.651760343 0.500000000 C 0.285213407 0.850665713 0.500000000 C 0.483533603 0.066633441 0.500000000 C 0.464853618 0.257967686 0.500000000 C 0.498750091 0.667579898 0.500000000 C 0.487795203 0.863661121 0.500000000 C 0.684929903 0.066315245 0.500000000 C 0.686293765 0.275514072 0.500000000 C 0.686489640 0.862650230 0.500000000 C 0.881375313 0.049394664 0.500000000 C 0.887702325 0.253719161 0.500000000 C 0.902174751 0.452214121 0.500000000 C 0.881977271 0.627363951 0.500000000 C 0.861933805 0.833979156 0.500000000 C 0.138098802 0.168225741 0.500000000 C 0.168160356 0.381971351 0.500000000 C 0.167765986 0.583404982 0.500000000 C 0.150521064 0.779938576 0.500000000 C 0.134471658 0.966224814 0.500000000 C 0.333046938 0.167058212 0.500000000 C 0.359755924 0.363676043 0.500000000 C 0.371444889 0.582861613 0.500000000 C 0.356066133 0.786492519 0.500000000 C 0.348511992 0.983903514 0.500000000 C 0.548398275 0.205957961 0.500000000 C 0.555585543 0.797665291 0.500000000 C 0.551682600 0.999610778 0.500000000 C 0.753342383 0.200842027 0.500000000 C 0.772133118 0.406364522 0.500000000 N 0.736585473 0.784905697 0.500000000 C 0.750278242 0.994585546 0.500000000 C 0.952114058 0.183626902 0.500000000 C 0.966184528 0.384566550 0.500000000 C 0.967100370 0.581410389 0.500000000 C 0.926146458 0.757983203 0.500000000 C 0.936141207 0.969829426 0.500000000 N 0.479703870 0.378505215 0.500000000 Writing output data file PnPnew.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 7.884E-05 0.000E+00 extrapolated charge 181.87245, renormalised to 182.00000 total cpu time spent up to now is 37164.8 secs per-process dynamical memory: 102.0 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap application called MPI_Abort(MPI_COMM_WORLD, 1) - process 30 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (275): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6