Program PWSCF v.6.3 starts on 30Aug2018 at 23:35:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 16 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 16 Reading input from scf.in Warning: card &IONS ignored Warning: card / ignored Warning: card &CELL ignored Warning: card CELL_DOFREE='ALL' ignored Warning: card / ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 129 96 27 37165 24142 3675 Max 130 98 28 37184 24161 3698 Sum 2071 1551 435 594755 386405 58919 bravais-lattice index = 0 lattice parameter (alat) = 1.8897 a.u. unit-cell volume = 6152.6662 (a.u.)^3 number of atoms/cell = 52 number of atomic types = 2 number of electrons = 164.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 5.2E-07 mixing beta = 0.1000 number of iterations used = 12 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0 0) celldm(1)= 1.889726 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 3.541387 0.000000 0.000000 ) a(2) = ( 0.000000 6.401713 0.000000 ) a(3) = ( 0.000000 0.000000 40.215850 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.282375 0.000000 0.000000 ) b(2) = ( 0.000000 0.156208 0.000000 ) b(3) = ( 0.000000 0.000000 0.024866 ) PseudoPot. # 1 for Li read from file: ./Li.pbesol-s-rrkjus_psl.0.2.1.UPF MD5 check sum: 7d78e5abfb8299c9ad50f6162b1076c3 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1017 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.pbesol-n-rrkjus_psl.0.1.UPF MD5 check sum: b49f7a37b7f87894d8d24011e84fa945 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1085 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 Li 3.00 6.94000 Li( 1.00) N 5.00 14.00700 N ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Li tau( 1) = ( 2.6005210 4.2899476 -1.2671148 ) 2 Li tau( 2) = ( 2.6039061 1.0893069 -1.2531959 ) 3 Li tau( 3) = ( 0.8327108 5.8838673 0.4822060 ) 4 Li tau( 4) = ( 0.8364150 2.6975630 0.4829420 ) 5 Li tau( 5) = ( 2.6066204 1.0876338 2.2416041 ) 6 Li tau( 6) = ( 2.6029198 4.2907317 2.2594495 ) 7 Li tau( 7) = ( 0.8384840 2.6733824 4.0579204 ) 8 Li tau( 8) = ( 0.8349337 5.9011986 4.0628177 ) 9 Li tau( 9) = ( 2.6166126 4.2777345 5.8681004 ) 10 Li tau( 10) = ( 2.6198570 1.0795662 5.9528347 ) 11 Li tau( 11) = ( 0.8732743 5.8124855 7.7729488 ) 12 Li tau( 12) = ( 0.8790763 2.7359985 7.7752486 ) 13 Li tau( 13) = ( 2.6955880 1.0659332 9.4678145 ) 14 Li tau( 14) = ( 2.7096287 4.2619567 9.6159832 ) 15 Li tau( 15) = ( 0.9963391 5.8574878 11.1368804 ) 16 Li tau( 16) = ( 0.9651909 2.6385936 11.1508344 ) 17 Li tau( 17) = ( 2.4542677 4.2085477 13.2451038 ) 18 Li tau( 18) = ( 3.8308695 0.9939975 13.3138919 ) 19 Li tau( 19) = ( 0.6100368 5.2428483 15.0813374 ) 20 N tau( 20) = ( 2.3741407 4.2234768 15.1376070 ) 21 Li tau( 21) = ( 2.3397493 2.0524890 15.1384493 ) 22 Li tau( 22) = ( 0.6026060 3.1646572 15.1399213 ) 23 N tau( 23) = ( 0.5596738 1.0009526 15.1630343 ) 24 Li tau( 24) = ( 2.3421628 6.3638540 15.2345571 ) 25 Li tau( 25) = ( 0.5951980 1.0314111 17.0633565 ) 26 Li tau( 26) = ( 2.4082452 4.1986306 17.0732145 ) 27 Li tau( 27) = ( 2.3444151 6.3610214 18.8886636 ) 28 Li tau( 28) = ( 2.3428758 2.0508213 18.9726148 ) 29 N tau( 29) = ( 0.5625617 1.0009103 18.9742744 ) 30 N tau( 30) = ( 2.3790729 4.2239449 19.0048449 ) 31 Li tau( 31) = ( 0.6080802 3.1636499 19.0242575 ) 32 Li tau( 32) = ( 0.6153437 5.2432407 19.0697597 ) 33 Li tau( 33) = ( 3.7960798 0.9938925 20.8161898 ) 34 Li tau( 34) = ( 2.4517206 4.2075268 20.9085670 ) 35 Li tau( 35) = ( 0.9534599 2.6320444 23.0350189 ) 36 Li tau( 36) = ( 0.9821155 5.8641786 23.0471053 ) 37 Li tau( 37) = ( 2.6914991 4.2625931 24.6235153 ) 38 Li tau( 38) = ( 2.6795552 1.0635863 24.7831474 ) 39 Li tau( 39) = ( 0.8643335 2.7334165 26.4761569 ) 40 Li tau( 40) = ( 0.8593905 5.8118646 26.4804368 ) 41 Li tau( 41) = ( 2.6074389 1.0793393 28.2504136 ) 42 Li tau( 42) = ( 2.6047140 4.2770912 28.3323251 ) 43 Li tau( 43) = ( 0.8222579 5.8992422 30.1050900 ) 44 Li tau( 44) = ( 0.8258931 2.6734491 30.1093400 ) 45 Li tau( 45) = ( 2.5885638 4.2888679 31.9386944 ) 46 Li tau( 46) = ( 2.5924239 1.0863703 31.9527021 ) 47 Li tau( 47) = ( 0.8208796 2.6947813 33.7331172 ) 48 Li tau( 48) = ( 0.8171545 5.8831143 33.7335305 ) 49 Li tau( 49) = ( 2.5923993 1.0877332 35.4804677 ) 50 Li tau( 50) = ( 2.5889119 4.2885830 35.4934182 ) 51 Li tau( 51) = ( 0.8267902 2.6839072 37.2293732 ) 52 Li tau( 52) = ( 0.8237701 5.8956570 37.2294234 ) number of k points= 14 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0833333 k( 2) = ( 0.0000000 0.0390520 0.0000000), wk = 0.1666667 k( 3) = ( 0.0000000 -0.0781041 0.0000000), wk = 0.0833333 k( 4) = ( 0.0470625 0.0000000 0.0000000), wk = 0.1666667 k( 5) = ( 0.0470625 0.0390520 0.0000000), wk = 0.1666667 k( 6) = ( 0.0470625 -0.0781041 0.0000000), wk = 0.1666667 k( 7) = ( 0.0941251 0.0000000 0.0000000), wk = 0.1666667 k( 8) = ( 0.0941251 0.0390520 0.0000000), wk = 0.1666667 k( 9) = ( 0.0941251 -0.0781041 0.0000000), wk = 0.1666667 k( 10) = ( -0.1411876 0.0000000 0.0000000), wk = 0.0833333 k( 11) = ( -0.1411876 0.0390520 0.0000000), wk = 0.1666667 k( 12) = ( -0.1411876 -0.0781041 0.0000000), wk = 0.0833333 k( 13) = ( -0.0470625 0.0390520 0.0000000), wk = 0.1666667 k( 14) = ( -0.0941251 0.0390520 0.0000000), wk = 0.1666667 Dense grid: 594755 G-vectors FFT dimensions: ( 40, 72, 450) Smooth grid: 386405 G-vectors FFT dimensions: ( 36, 60, 375) Estimated max dynamical RAM per process > 225.91 MB Estimated total dynamical RAM > 3.53 GB Initial potential from superposition of free atoms starting charge 163.76932, renormalised to 164.00000 Starting wfcs are 112 randomized atomic wfcs total cpu time spent up to now is 9.2 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 total cpu time spent up to now is 38.5 secs total energy = -783.99020834 Ry Harris-Foulkes estimate = -790.04799122 Ry estimated scf accuracy < 32.51136785 Ry iteration # 2 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.6 total cpu time spent up to now is 73.7 secs total energy = -772.35818826 Ry Harris-Foulkes estimate = -806.93753192 Ry estimated scf accuracy < 1625.89433728 Ry iteration # 3 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.4 total cpu time spent up to now is 118.3 secs total energy = -786.13367699 Ry Harris-Foulkes estimate = -789.14543889 Ry estimated scf accuracy < 74.58423937 Ry iteration # 4 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 138.0 secs total energy = -788.27595829 Ry Harris-Foulkes estimate = -788.45739643 Ry estimated scf accuracy < 1.95131826 Ry iteration # 5 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 5.1 total cpu time spent up to now is 161.1 secs total energy = -788.65561163 Ry Harris-Foulkes estimate = -788.78175605 Ry estimated scf accuracy < 8.17383188 Ry iteration # 6 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 1.4 total cpu time spent up to now is 177.7 secs total energy = -787.94321830 Ry Harris-Foulkes estimate = -788.75844795 Ry estimated scf accuracy < 6.31727213 Ry iteration # 7 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 3.1 total cpu time spent up to now is 197.5 secs total energy = -788.25621806 Ry Harris-Foulkes estimate = -788.29692677 Ry estimated scf accuracy < 0.38919295 Ry iteration # 8 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 3.2 total cpu time spent up to now is 216.1 secs total energy = -788.27054351 Ry Harris-Foulkes estimate = -788.28563490 Ry estimated scf accuracy < 0.36320393 Ry iteration # 9 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 1.3 total cpu time spent up to now is 232.5 secs total energy = -788.27596712 Ry Harris-Foulkes estimate = -788.28691521 Ry estimated scf accuracy < 0.33157157 Ry iteration # 10 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 1.1 total cpu time spent up to now is 248.6 secs total energy = -788.22123140 Ry Harris-Foulkes estimate = -788.28449764 Ry estimated scf accuracy < 0.21708499 Ry iteration # 11 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 5.4 total cpu time spent up to now is 269.9 secs total energy = -788.23782247 Ry Harris-Foulkes estimate = -788.24202637 Ry estimated scf accuracy < 0.05420696 Ry iteration # 12 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.31E-05, avg # of iterations = 4.3 total cpu time spent up to now is 289.7 secs total energy = -788.23591517 Ry Harris-Foulkes estimate = -788.24095850 Ry estimated scf accuracy < 0.02075541 Ry iteration # 13 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 5.2 total cpu time spent up to now is 310.9 secs total energy = -788.23797219 Ry Harris-Foulkes estimate = -788.23802077 Ry estimated scf accuracy < 0.00781397 Ry iteration # 14 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 4.76E-06, avg # of iterations = 2.9 total cpu time spent up to now is 329.2 secs total energy = -788.23757483 Ry Harris-Foulkes estimate = -788.23824994 Ry estimated scf accuracy < 0.01108787 Ry iteration # 15 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 4.76E-06, avg # of iterations = 2.0 total cpu time spent up to now is 346.0 secs total energy = -788.23750718 Ry Harris-Foulkes estimate = -788.23778408 Ry estimated scf accuracy < 0.00207223 Ry iteration # 16 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 5.4 total cpu time spent up to now is 367.8 secs total energy = -788.23763770 Ry Harris-Foulkes estimate = -788.23773177 Ry estimated scf accuracy < 0.00048340 Ry iteration # 17 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 2.5 total cpu time spent up to now is 386.4 secs total energy = -788.23767236 Ry Harris-Foulkes estimate = -788.23768876 Ry estimated scf accuracy < 0.00025507 Ry iteration # 18 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 1.4 total cpu time spent up to now is 402.8 secs total energy = -788.23767823 Ry Harris-Foulkes estimate = -788.23768214 Ry estimated scf accuracy < 0.00004055 Ry iteration # 19 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 2.47E-08, avg # of iterations = 3.0 total cpu time spent up to now is 422.6 secs total energy = -788.23768351 Ry Harris-Foulkes estimate = -788.23768522 Ry estimated scf accuracy < 0.00001633 Ry iteration # 20 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 9.96E-09, avg # of iterations = 1.6 total cpu time spent up to now is 439.2 secs total energy = -788.23768265 Ry Harris-Foulkes estimate = -788.23768449 Ry estimated scf accuracy < 0.00001898 Ry iteration # 21 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 9.96E-09, avg # of iterations = 2.1 total cpu time spent up to now is 457.1 secs total energy = -788.23768325 Ry Harris-Foulkes estimate = -788.23768432 Ry estimated scf accuracy < 0.00001393 Ry iteration # 22 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 8.50E-09, avg # of iterations = 1.0 total cpu time spent up to now is 473.2 secs total energy = -788.23768332 Ry Harris-Foulkes estimate = -788.23768370 Ry estimated scf accuracy < 0.00000189 Ry iteration # 23 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 2.7 total cpu time spent up to now is 492.0 secs total energy = -788.23768339 Ry Harris-Foulkes estimate = -788.23768354 Ry estimated scf accuracy < 0.00000211 Ry iteration # 24 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 1.4 total cpu time spent up to now is 508.5 secs total energy = -788.23768343 Ry Harris-Foulkes estimate = -788.23768352 Ry estimated scf accuracy < 0.00000176 Ry iteration # 25 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.1 total cpu time spent up to now is 524.6 secs total energy = -788.23768346 Ry Harris-Foulkes estimate = -788.23768350 Ry estimated scf accuracy < 0.00000060 Ry iteration # 26 ecut= 60.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.65E-10, avg # of iterations = 1.3 total cpu time spent up to now is 540.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 48223 PWs) bands (ev): -44.8157 -44.8072 -44.7896 -44.7799 -44.7352 -44.7064 -44.7047 -44.6792 -44.6663 -44.6654 -44.6624 -44.6610 -44.6603 -44.6580 -44.6523 -44.6490 -44.6483 -44.6423 -44.6366 -44.6319 -44.6310 -44.6282 -44.6243 -44.6182 -44.6150 -44.6106 -44.6068 -44.5995 -44.5944 -44.5942 -44.5911 -44.5856 -44.5797 -44.5784 -43.9766 -43.9587 -43.8554 -43.8086 -43.3677 -43.3646 -43.2143 -43.2092 -43.1217 -43.1190 -42.9718 -42.9678 -42.8683 -42.7589 -10.9972 -10.9595 -10.9276 -10.8717 -2.2459 -2.1857 -2.1593 -1.9974 -1.9339 -1.7529 -1.6565 -1.6047 -1.3189 -1.2467 -1.0333 -0.6148 -0.5746 -0.4352 -0.3435 -0.3306 -0.3024 0.1861 0.3065 0.3148 0.4133 0.4207 0.5147 0.5157 0.5863 0.6047 0.6066 0.6729 0.6760 0.8196 0.8385 1.0080 1.0150 1.2021 1.2126 1.2447 1.3748 1.4017 1.5606 1.5794 1.6469 1.6777 1.7120 2.1442 2.4962 2.6797 k = 0.0000 0.0391 0.0000 ( 48338 PWs) bands (ev): -44.8154 -44.8075 -44.7893 -44.7802 -44.7351 -44.7066 -44.7045 -44.6794 -44.6657 -44.6647 -44.6619 -44.6618 -44.6610 -44.6587 -44.6520 -44.6491 -44.6477 -44.6433 -44.6359 -44.6317 -44.6317 -44.6277 -44.6249 -44.6182 -44.6143 -44.6111 -44.6059 -44.5995 -44.5986 -44.5926 -44.5903 -44.5846 -44.5801 -44.5785 -43.9766 -43.9587 -43.8554 -43.8086 -43.3588 -43.3559 -43.2428 -43.2380 -43.0932 -43.0901 -42.9807 -42.9768 -42.8683 -42.7589 -10.9915 -10.9494 -10.9329 -10.8817 -2.0771 -2.0196 -1.9911 -1.8333 -1.7727 -1.5773 -1.5103 -1.4437 -1.2113 -1.0925 -0.8907 -0.8074 -0.6973 -0.6087 -0.5405 -0.5004 -0.4644 -0.4617 -0.3364 -0.3202 -0.3093 -0.1061 0.0430 0.0675 0.1504 0.1606 0.2732 0.3953 0.4463 0.7712 0.8103 1.0829 1.3764 1.4373 1.7321 1.9230 2.0479 2.0963 2.1868 2.1999 2.2558 2.2906 2.3594 2.6431 2.6768 2.9181 k = 0.0000-0.0781 0.0000 ( 48370 PWs) bands (ev): -44.8151 -44.8079 -44.7890 -44.7805 -44.7350 -44.7067 -44.7043 -44.6796 -44.6645 -44.6632 -44.6632 -44.6626 -44.6608 -44.6599 -44.6516 -44.6493 -44.6465 -44.6449 -44.6348 -44.6328 -44.6314 -44.6265 -44.6261 -44.6181 -44.6128 -44.6124 -44.6036 -44.6025 -44.5995 -44.5923 -44.5899 -44.5834 -44.5807 -44.5785 -43.9765 -43.9587 -43.8554 -43.8086 -43.3465 -43.3441 -43.2685 -43.2636 -43.0672 -43.0639 -42.9932 -42.9893 -42.8683 -42.7589 -10.9843 -10.9394 -10.9344 -10.8965 -1.5782 -1.5680 -1.5381 -1.5264 -1.4991 -1.4878 -1.3694 -1.3561 -1.3294 -1.3219 -1.1124 -1.0968 -1.0929 -1.0840 -0.8565 -0.8445 -0.6403 -0.6342 -0.5177 -0.4608 -0.3138 -0.3103 -0.1856 -0.1477 -0.0749 -0.0355 0.0425 0.0678 0.4041 0.4189 0.8153 0.8360 1.2580 1.2793 1.7812 1.7878 2.3061 2.3567 2.8936 2.9236 3.2138 3.2748 3.3973 3.4551 3.8035 3.8476 k = 0.0471 0.0000 0.0000 ( 48215 PWs) bands (ev): -44.8153 -44.8069 -44.7892 -44.7795 -44.7348 -44.7059 -44.7041 -44.6783 -44.6656 -44.6648 -44.6622 -44.6607 -44.6600 -44.6577 -44.6523 -44.6487 -44.6478 -44.6420 -44.6360 -44.6323 -44.6306 -44.6279 -44.6240 -44.6182 -44.6144 -44.6103 -44.6059 -44.5995 -44.5942 -44.5939 -44.5915 -44.5855 -44.5811 -44.5784 -43.9762 -43.9583 -43.8550 -43.8082 -43.3512 -43.3482 -43.1986 -43.1933 -43.1373 -43.1348 -42.9871 -42.9833 -42.8682 -42.7588 -10.9858 -10.9425 -10.9230 -10.8657 -2.0000 -1.9441 -1.9141 -1.7590 -1.6997 -1.6699 -1.4438 -1.3728 -1.2636 -1.0264 -0.8815 -0.8145 -0.6584 -0.3944 -0.3416 -0.2630 -0.1973 0.0057 0.0532 0.0629 0.1825 0.4347 0.7349 0.7359 0.8303 0.8337 0.8521 0.9024 0.9077 1.0587 1.0780 1.2613 1.2708 1.4047 1.4747 1.5146 1.6706 1.6918 1.8693 1.8992 1.9353 1.9611 2.0009 2.4161 2.6104 2.9033 k = 0.0471 0.0391 0.0000 ( 48297 PWs) bands (ev): -44.8151 -44.8072 -44.7889 -44.7798 -44.7347 -44.7060 -44.7039 -44.6784 -44.6650 -44.6641 -44.6616 -44.6614 -44.6607 -44.6584 -44.6520 -44.6489 -44.6471 -44.6430 -44.6354 -44.6321 -44.6313 -44.6274 -44.6246 -44.6182 -44.6138 -44.6108 -44.6049 -44.5995 -44.5978 -44.5928 -44.5906 -44.5850 -44.5813 -44.5784 -43.9762 -43.9583 -43.8550 -43.8082 -43.3428 -43.3399 -43.2308 -43.2261 -43.1051 -43.1019 -42.9955 -42.9918 -42.8682 -42.7589 -10.9811 -10.9340 -10.9269 -10.8738 -1.8320 -1.7807 -1.7472 -1.5973 -1.5434 -1.5349 -1.3022 -1.2168 -1.1713 -0.8698 -0.7757 -0.7493 -0.6130 -0.5749 -0.4582 -0.4311 -0.4210 -0.3537 -0.2990 -0.2609 -0.1097 -0.1048 -0.0861 0.0281 0.1420 0.1866 0.4050 0.5964 0.7021 1.0338 1.0341 1.3513 1.5741 1.7174 2.0172 2.1277 2.2564 2.3172 2.3933 2.4111 2.5393 2.5439 2.6207 2.7826 2.9125 3.1048 k = 0.0471-0.0781 0.0000 ( 48290 PWs) bands (ev): -44.8148 -44.8075 -44.7886 -44.7801 -44.7346 -44.7061 -44.7037 -44.6786 -44.6639 -44.6627 -44.6627 -44.6621 -44.6606 -44.6594 -44.6516 -44.6492 -44.6456 -44.6447 -44.6344 -44.6323 -44.6319 -44.6262 -44.6258 -44.6182 -44.6124 -44.6121 -44.6025 -44.6013 -44.5995 -44.5926 -44.5902 -44.5843 -44.5816 -44.5784 -43.9762 -43.9583 -43.8550 -43.8082 -43.3312 -43.3287 -43.2564 -43.2516 -43.0796 -43.0761 -43.0071 -43.0034 -42.8682 -42.7589 -10.9755 -10.9317 -10.9220 -10.8852 -1.3620 -1.3331 -1.3150 -1.3047 -1.2767 -1.2702 -1.2133 -1.1961 -1.1399 -1.1358 -1.0269 -1.0231 -0.8853 -0.8822 -0.6600 -0.6529 -0.5795 -0.5247 -0.4684 -0.4278 -0.3941 -0.3867 -0.2798 -0.2635 -0.0755 -0.0656 0.2726 0.2876 0.6435 0.6583 1.0500 1.0728 1.4969 1.5219 2.0169 2.0222 2.5538 2.5908 3.1477 3.1595 3.2555 3.3412 3.6671 3.7511 3.8907 3.9008 k = 0.0941 0.0000 0.0000 ( 48246 PWs) bands (ev): -44.8146 -44.8063 -44.7883 -44.7789 -44.7339 -44.7048 -44.7028 -44.6763 -44.6643 -44.6636 -44.6615 -44.6602 -44.6595 -44.6572 -44.6525 -44.6481 -44.6463 -44.6415 -44.6348 -44.6334 -44.6300 -44.6273 -44.6235 -44.6184 -44.6136 -44.6097 -44.6023 -44.5994 -44.5944 -44.5934 -44.5922 -44.5867 -44.5834 -44.5782 -43.9754 -43.9575 -43.8542 -43.8074 -43.3071 -43.3037 -43.1806 -43.1784 -43.1559 -43.1502 -43.0282 -43.0251 -42.8679 -42.7587 -10.9634 -10.9126 -10.9071 -10.8540 -1.4289 -1.3500 -1.2994 -1.2476 -1.2186 -1.1622 -1.1002 -1.0890 -1.0117 -0.9810 -0.8332 -0.6131 -0.5576 -0.4812 -0.3544 -0.3123 -0.1395 -0.0634 0.0182 0.2745 0.6112 0.9667 1.3121 1.3154 1.3201 1.4266 1.4360 1.5047 1.5255 1.6486 1.6965 1.7218 1.8144 1.8697 1.9097 1.9357 1.9683 1.9782 1.9854 2.2126 2.2619 2.4027 2.5123 2.5558 2.5652 2.7700 k = 0.0941 0.0391 0.0000 ( 48282 PWs) bands (ev): -44.8143 -44.8066 -44.7881 -44.7791 -44.7338 -44.7049 -44.7027 -44.6764 -44.6638 -44.6630 -44.6610 -44.6608 -44.6601 -44.6577 -44.6522 -44.6485 -44.6457 -44.6422 -44.6343 -44.6332 -44.6306 -44.6268 -44.6241 -44.6183 -44.6130 -44.6103 -44.6014 -44.5995 -44.5959 -44.5936 -44.5915 -44.5867 -44.5834 -44.5783 -43.9754 -43.9575 -43.8542 -43.8074 -43.3004 -43.2972 -43.2121 -43.2087 -43.1249 -43.1202 -43.0345 -43.0315 -42.8679 -42.7587 -10.9608 -10.9142 -10.9024 -10.8577 -1.5395 -1.3348 -1.1749 -1.1284 -1.1005 -1.0730 -1.0524 -0.9549 -0.8448 -0.8276 -0.6844 -0.5767 -0.5113 -0.4527 -0.3610 -0.2397 -0.2034 -0.1823 0.1152 0.2449 0.3519 0.4401 0.4487 0.6237 0.7892 0.8609 1.1427 1.1540 1.4303 1.5125 1.7943 1.8565 1.9655 2.0173 2.0723 2.0850 2.1752 2.1836 2.2977 2.4345 2.4900 2.5090 2.5494 2.7184 2.7789 2.8221 k = 0.0941-0.0781 0.0000 ( 48308 PWs) bands (ev): -44.8141 -44.8068 -44.7879 -44.7794 -44.7337 -44.7050 -44.7026 -44.6764 -44.6627 -44.6619 -44.6618 -44.6613 -44.6602 -44.6585 -44.6517 -44.6489 -44.6444 -44.6436 -44.6336 -44.6331 -44.6313 -44.6256 -44.6252 -44.6183 -44.6119 -44.6114 -44.5995 -44.5995 -44.5982 -44.5934 -44.5913 -44.5867 -44.5834 -44.5783 -43.9754 -43.9575 -43.8542 -43.8074 -43.2918 -43.2886 -43.2323 -43.2288 -43.1053 -43.1003 -43.0425 -43.0398 -42.8679 -42.7587 -10.9578 -10.9161 -10.8968 -10.8624 -1.5039 -1.4867 -1.1549 -1.1232 -0.7416 -0.7130 -0.6947 -0.6720 -0.5719 -0.5711 -0.5697 -0.5518 -0.4910 -0.4737 -0.4414 -0.4338 -0.3712 -0.3593 -0.1975 -0.1860 0.0368 0.0520 0.3046 0.3253 0.6128 0.6326 0.9550 0.9801 1.2892 1.3186 1.6762 1.7163 2.0184 2.0613 2.3345 2.3404 2.3984 2.4337 2.4968 2.5095 2.5189 2.5411 2.6901 2.6966 2.7095 2.7215 k =-0.1412 0.0000 0.0000 ( 48376 PWs) bands (ev): -44.8142 -44.8060 -44.7879 -44.7786 -44.7334 -44.7043 -44.7022 -44.6752 -44.6637 -44.6630 -44.6611 -44.6599 -44.6592 -44.6569 -44.6527 -44.6479 -44.6454 -44.6412 -44.6342 -44.6341 -44.6297 -44.6271 -44.6233 -44.6185 -44.6133 -44.6095 -44.5994 -44.5973 -44.5970 -44.5931 -44.5925 -44.5890 -44.5837 -44.5782 -43.9751 -43.9572 -43.8539 -43.8070 -43.2612 -43.2554 -43.2260 -43.2254 -43.1161 -43.1072 -43.0680 -43.0679 -42.8678 -42.7586 -10.9526 -10.9067 -10.8884 -10.8487 -1.5355 -1.4721 -1.1682 -1.1150 -1.0973 -0.9494 -0.8551 -0.7086 -0.3480 -0.3179 -0.3041 -0.2522 0.0193 0.0205 0.1077 0.1166 0.1816 0.1973 0.3337 0.3460 0.5239 0.5417 0.7224 0.7564 0.9101 0.9759 1.0843 1.1651 1.1920 1.7481 1.7563 1.7954 1.8686 1.9045 1.9681 1.9891 2.0139 2.2163 2.2444 2.4890 2.5621 2.8043 2.8766 2.9356 3.3116 3.3543 k =-0.1412 0.0391 0.0000 ( 48278 PWs) bands (ev): -44.8140 -44.8062 -44.7877 -44.7788 -44.7334 -44.7043 -44.7022 -44.6752 -44.6632 -44.6625 -44.6606 -44.6605 -44.6598 -44.6574 -44.6523 -44.6483 -44.6449 -44.6417 -44.6340 -44.6337 -44.6302 -44.6265 -44.6238 -44.6184 -44.6128 -44.6100 -44.5994 -44.5969 -44.5964 -44.5937 -44.5929 -44.5886 -44.5840 -44.5782 -43.9751 -43.9572 -43.8538 -43.8070 -43.2594 -43.2535 -43.2287 -43.2281 -43.1140 -43.1051 -43.0693 -43.0691 -42.8677 -42.7586 -10.9507 -10.9074 -10.8862 -10.8497 -1.6310 -1.5879 -1.2335 -1.1891 -0.9350 -0.8449 -0.7410 -0.6530 -0.3037 -0.2844 -0.2501 -0.2468 0.1836 0.1848 0.2745 0.2835 0.3478 0.3627 0.5069 0.5194 0.7000 0.7174 0.9123 0.9452 1.0955 1.1683 1.2918 1.3294 1.3297 1.3799 1.4047 1.4447 1.4649 1.5084 1.5549 1.7282 1.7376 1.7581 1.9789 2.0478 2.0499 2.3141 2.3388 2.3538 2.6531 2.7907 k =-0.1412-0.0781 0.0000 ( 48244 PWs) bands (ev): -44.8137 -44.8065 -44.7875 -44.7790 -44.7333 -44.7044 -44.7021 -44.6753 -44.6621 -44.6615 -44.6614 -44.6609 -44.6599 -44.6581 -44.6518 -44.6488 -44.6442 -44.6425 -44.6339 -44.6331 -44.6308 -44.6254 -44.6250 -44.6183 -44.6116 -44.6112 -44.5995 -44.5963 -44.5953 -44.5948 -44.5934 -44.5881 -44.5845 -44.5782 -43.9751 -43.9571 -43.8538 -43.8070 -43.2572 -43.2510 -43.2318 -43.2312 -43.1118 -43.1029 -43.0708 -43.0704 -42.8677 -42.7586 -10.9488 -10.9081 -10.8838 -10.8508 -1.6974 -1.6721 -1.2787 -1.2459 -0.7905 -0.7818 -0.6355 -0.6253 -0.2874 -0.2433 -0.2146 -0.1892 0.6528 0.6551 0.6578 0.6596 0.7493 0.7539 0.7565 0.7810 0.8165 0.8300 0.8325 0.8543 0.9984 1.0103 1.0129 1.0338 1.1574 1.1759 1.2563 1.2640 1.4394 1.4636 1.5032 1.5269 1.5677 1.5809 1.7608 1.7807 1.9014 1.9142 1.9219 2.0006 2.0173 2.0324 k =-0.0471 0.0391 0.0000 ( 48297 PWs) bands (ev): -44.8151 -44.8072 -44.7889 -44.7798 -44.7347 -44.7060 -44.7039 -44.6784 -44.6650 -44.6641 -44.6616 -44.6614 -44.6607 -44.6584 -44.6520 -44.6489 -44.6471 -44.6430 -44.6354 -44.6321 -44.6313 -44.6274 -44.6246 -44.6182 -44.6138 -44.6108 -44.6049 -44.5995 -44.5978 -44.5928 -44.5906 -44.5850 -44.5813 -44.5784 -43.9762 -43.9583 -43.8550 -43.8082 -43.3429 -43.3400 -43.2303 -43.2257 -43.1056 -43.1024 -42.9954 -42.9916 -42.8682 -42.7589 -10.9811 -10.9341 -10.9269 -10.8737 -1.8320 -1.7807 -1.7472 -1.5980 -1.5432 -1.5360 -1.3022 -1.2169 -1.1741 -0.8700 -0.7785 -0.7435 -0.6156 -0.5642 -0.4584 -0.4323 -0.4306 -0.3543 -0.2975 -0.2606 -0.1110 -0.1015 -0.0872 0.0315 0.1419 0.1863 0.4056 0.5961 0.7027 1.0333 1.0348 1.3524 1.5736 1.7185 2.0181 2.1273 2.2564 2.3178 2.3936 2.4115 2.5392 2.5443 2.6188 2.7802 2.9149 3.1017 k =-0.0941 0.0391 0.0000 ( 48282 PWs) bands (ev): -44.8143 -44.8066 -44.7881 -44.7791 -44.7338 -44.7049 -44.7027 -44.6764 -44.6638 -44.6630 -44.6610 -44.6608 -44.6601 -44.6577 -44.6522 -44.6485 -44.6457 -44.6423 -44.6343 -44.6332 -44.6306 -44.6268 -44.6241 -44.6183 -44.6130 -44.6103 -44.6014 -44.5995 -44.5959 -44.5936 -44.5915 -44.5867 -44.5834 -44.5783 -43.9754 -43.9575 -43.8542 -43.8074 -43.3008 -43.2975 -43.2109 -43.2076 -43.1260 -43.1212 -43.0341 -43.0312 -42.8679 -42.7587 -10.9607 -10.9142 -10.9025 -10.8576 -1.5442 -1.3307 -1.1775 -1.1296 -1.1028 -1.0722 -1.0519 -0.9550 -0.8446 -0.8230 -0.6867 -0.5732 -0.5097 -0.4526 -0.3614 -0.2415 -0.2033 -0.1824 0.1150 0.2449 0.3519 0.4401 0.4487 0.6238 0.7887 0.8613 1.1422 1.1544 1.4302 1.5124 1.7932 1.8573 1.9650 2.0174 2.0735 2.0869 2.1756 2.1841 2.2977 2.4348 2.4913 2.5055 2.5497 2.7212 2.7784 2.8370 the Fermi energy is 1.3004 ev ! total energy = -788.23768345 Ry Harris-Foulkes estimate = -788.23768348 Ry estimated scf accuracy < 0.00000010 Ry The total energy is the sum of the following terms: one-electron contribution = -1684.59886942 Ry hartree contribution = 804.06397690 Ry xc contribution = -189.28389287 Ry ewald contribution = 281.59258380 Ry smearing contrib. (-TS) = -0.01148184 Ry convergence has been achieved in 26 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00004550 0.00000490 0.00038433 atom 2 type 1 force = -0.00022587 0.00001086 0.00033823 atom 3 type 1 force = -0.00004073 0.00007125 0.00071884 atom 4 type 1 force = -0.00022049 -0.00013060 0.00073880 atom 5 type 1 force = -0.00004078 -0.00000464 0.00088157 atom 6 type 1 force = 0.00018389 -0.00002551 0.00096541 atom 7 type 1 force = 0.00011000 -0.00029636 0.00092037 atom 8 type 1 force = 0.00031067 0.00009183 0.00081288 atom 9 type 1 force = 0.00048406 0.00008543 -0.00040327 atom 10 type 1 force = 0.00040085 0.00005980 -0.00085804 atom 11 type 1 force = 0.00093341 0.00097398 -0.00203860 atom 12 type 1 force = 0.00085758 -0.00106615 -0.00213036 atom 13 type 1 force = 0.00044499 -0.00012695 0.00030221 atom 14 type 1 force = 0.00059824 -0.00038601 -0.00375357 atom 15 type 1 force = -0.00002078 -0.00145007 -0.00044711 atom 16 type 1 force = 0.00006232 0.00130128 -0.00021591 atom 17 type 1 force = 0.00017956 0.00082395 -0.00179426 atom 18 type 1 force = 0.00241550 -0.00017852 -0.00178013 atom 19 type 1 force = -0.00433343 0.00453344 0.00051375 atom 20 type 2 force = -0.00007560 -0.00550005 0.00182418 atom 21 type 1 force = -0.00023612 0.00196553 -0.00001730 atom 22 type 1 force = -0.00329076 -0.00068612 0.00068643 atom 23 type 2 force = 0.00229313 0.00360903 0.00232492 atom 24 type 1 force = 0.00106309 -0.00376979 -0.00056011 atom 25 type 1 force = -0.00204028 -0.00090776 0.00149255 atom 26 type 1 force = -0.00186522 0.00098579 -0.00042198 atom 27 type 1 force = 0.00115684 -0.00383092 0.00083786 atom 28 type 1 force = -0.00029582 0.00242935 0.00010004 atom 29 type 2 force = 0.00221219 0.00342623 -0.00497070 atom 30 type 2 force = -0.00001964 -0.00569411 0.00118528 atom 31 type 1 force = -0.00374434 -0.00053287 -0.00099909 atom 32 type 1 force = -0.00491437 0.00445076 -0.00081235 atom 33 type 1 force = 0.00363833 -0.00017887 0.00394153 atom 34 type 1 force = -0.00011752 0.00082701 0.00059137 atom 35 type 1 force = -0.00007181 0.00115476 0.00059531 atom 36 type 1 force = -0.00007988 -0.00137149 0.00073648 atom 37 type 1 force = 0.00072306 -0.00039122 0.00282758 atom 38 type 1 force = 0.00050755 -0.00005613 -0.00117978 atom 39 type 1 force = 0.00078663 -0.00089381 0.00057066 atom 40 type 1 force = 0.00087165 0.00086012 0.00042706 atom 41 type 1 force = 0.00035026 0.00003601 0.00108327 atom 42 type 1 force = 0.00044337 0.00005629 0.00067421 atom 43 type 1 force = 0.00027713 0.00010833 0.00056615 atom 44 type 1 force = 0.00007525 -0.00032514 0.00048528 atom 45 type 1 force = 0.00016576 -0.00001030 -0.00112092 atom 46 type 1 force = -0.00005282 -0.00000322 -0.00093606 atom 47 type 1 force = -0.00008126 -0.00011824 -0.00085251 atom 48 type 1 force = 0.00009636 0.00006759 -0.00083525 atom 49 type 1 force = -0.00000171 0.00003021 -0.00025696 atom 50 type 1 force = 0.00017731 0.00002228 -0.00032267 atom 51 type 1 force = -0.00009448 -0.00000206 -0.00040946 atom 52 type 1 force = 0.00009024 -0.00004909 -0.00041016 Total force = 0.020075 Total SCF correction = 0.000423 Writing output data file 100-Li3N-001-3N-17Li.save/ init_run : 8.17s CPU 8.51s WALL ( 1 calls) electrons : 517.95s CPU 531.88s WALL ( 1 calls) forces : 5.23s CPU 5.34s WALL ( 1 calls) Called by init_run: wfcinit : 6.64s CPU 6.90s WALL ( 1 calls) potinit : 0.51s CPU 0.52s WALL ( 1 calls) hinit0 : 0.80s CPU 0.82s WALL ( 1 calls) Called by electrons: c_bands : 450.48s CPU 461.08s WALL ( 26 calls) sum_band : 62.49s CPU 65.18s WALL ( 26 calls) v_of_rho : 1.88s CPU 1.95s WALL ( 27 calls) newd : 2.23s CPU 2.59s WALL ( 27 calls) mix_rho : 0.78s CPU 0.81s WALL ( 26 calls) Called by c_bands: init_us_2 : 8.27s CPU 8.30s WALL ( 756 calls) cegterg : 426.88s CPU 437.38s WALL ( 364 calls) Called by sum_band: sum_band:bec : 0.13s CPU 0.14s WALL ( 364 calls) addusdens : 2.04s CPU 2.64s WALL ( 26 calls) Called by *egterg: h_psi : 244.24s CPU 253.33s WALL ( 1622 calls) s_psi : 50.00s CPU 50.07s WALL ( 1622 calls) g_psi : 1.60s CPU 1.61s WALL ( 1244 calls) cdiaghg : 48.89s CPU 49.61s WALL ( 1608 calls) Called by h_psi: h_psi:pot : 241.89s CPU 250.86s WALL ( 1622 calls) h_psi:calbec : 54.91s CPU 55.40s WALL ( 1622 calls) vloc_psi : 137.35s CPU 145.78s WALL ( 1622 calls) add_vuspsi : 49.61s CPU 49.68s WALL ( 1622 calls) General routines calbec : 79.63s CPU 80.34s WALL ( 2042 calls) fft : 1.10s CPU 1.21s WALL ( 361 calls) ffts : 0.10s CPU 0.10s WALL ( 53 calls) fftw : 154.73s CPU 164.16s WALL ( 200606 calls) interpolate : 0.16s CPU 0.17s WALL ( 27 calls) Parallel routines fft_scatt_xy : 14.43s CPU 15.06s WALL ( 201020 calls) fft_scatt_yz : 66.57s CPU 71.74s WALL ( 201020 calls) PWSCF : 8m52.75s CPU 9m18.10s WALL This run was terminated on: 23:45: 9 30Aug2018 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=