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<div><span></span>Dear QE community</div><div><br></div><div>I am running QE6.8 on a Centos 7 system. The QE was compiled based on the compilers from the Intel oneAPI Base Toolkit and HPC Toolkit. </div><div><br></div><div>When I optimized a 50-atom graphene supercell with norm-conservative pseudopotential (downloaded from pseudo-dojo.org), wierd things appeared.</div><div><br></div><div>Without <span style="background-color: rgba(0, 0, 0, 0); font-size: 10.5pt; line-height: 1.5;"> dispersion correctoin "vdw_corr = 'dft-d3'</span><span style="background-color: rgba(0, 0, 0, 0); font-size: 10.5pt; line-height: 1.5;"> dftd3_version = 4", the calculation ended normally, otherwise, the atom forces contributed by dispersion correction were NaN.</span></div><div><span style="background-color: rgba(0, 0, 0, 0); font-size: 10.5pt; line-height: 1.5;"><br></span></div><div>Could anyone help me on this?</div><div><br></div><div>Thanks!</div><div><br></div><div>Here are the input and output files.</div><div><br></div><div>----------------------Input File-----------------------</div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);">&CONTROL<br> prefix='gr'<br> calculation = "relax"<br> forc_conv_thr = 1e-3<br> etot_conv_thr = 1e-4<br> nstep=2000<br> pseudo_dir = "/home/win/qe-6.8/pseudopotentials"<br> verbosity = "high"<br>/<br><br>&SYSTEM<br> ibrav = 0<br>celldm(1)=23.3231888<br><br> nat = 50<br> ntyp = 1<br> <br> ecutrho = 500<br> ecutwfc = 90<br><br> occupations = "smearing"<br> smearing = "m-p"<br> degauss = 0.01<br><br> vdw_corr = 'dft-d3'<br> dftd3_version = 4<br>/<br><br>&ELECTRONS<br> conv_thr = 1.00000e-06<br> electron_maxstep = 200<br> mixing_mode = 'local-TF'<br> mixing_beta = 7.00000e-01<br>/<br><br>&IONS<br> ion_dynamics = "bfgs"<br>/<br><br>&CELL<br> cell_dynamics = "bfgs"<br> press_conv_thr = 5.00000e-01<br>/<br><br>CELL_PARAMETERS (alat= 23.3231888)<br> 0.998953238 -0.000000000 0.000000000<br> -0.499476619 0.865118882 0.000000000<br> 0.000000000 0.000000000 2.430443733<br><br>K_POINTS {automatic}<br>5 5 1 0 0 0<br><br>ATOMIC_SPECIES<br>C 12.01070 C.upf<br><br>ATOMIC_POSITIONS {angstrom}<br>C 1.2342080000 0.7125700000 15.2669040000<br>C 0.0000000000 1.4251410000 15.2669040000<br>C -0.0000020000 2.8502840000 15.2669040000<br>C -1.2342100000 3.5628550000 15.2669040000<br>C -1.2342120000 4.9879990000 15.2669040000<br>C -2.4684200000 5.7005700000 15.2669040000<br>C -2.4684220000 7.1257130000 15.2669040000<br>C -3.7026300000 7.8382840000 15.2669040000<br>C -3.7026320000 9.2634280000 15.2669040000<br>C -4.9368400000 9.9759990000 15.2669040000<br>C 3.7026280000 0.7125700000 15.2669040000<br>C 2.4684200000 1.4251410000 15.2669040000<br>C 2.4684180000 2.8502840000 15.2669040000<br>C 1.2342100000 3.5628550000 15.2669040000<br>C 1.2342080000 4.9879990000 15.2669040000<br>C 0.0000000000 5.7005700000 15.2669040000<br>C -0.0000020000 7.1257130000 15.2669040000<br>C -1.2342100000 7.8382840000 15.2669040000<br>C -1.2342120000 9.2634280000 15.2669040000<br>C -2.4684200000 9.9759990000 15.2669040000<br>C 6.1710480000 0.7125700000 15.2669040000<br>C 4.9368400000 1.4251410000 15.2669040000<br>C 4.9368380000 2.8502840000 15.2669040000<br>C 3.7026300000 3.5628550000 15.2669040000<br>C 3.7026280000 4.9879990000 15.2669040000<br>C 2.4684200000 5.7005700000 15.2669040000<br>C 2.4684180000 7.1257130000 15.2669040000<br>C 1.2342100000 7.8382840000 15.2669040000<br>C 1.2342080000 9.2634280000 15.2669040000<br>C 0.0000000000 9.9759990000 15.2669040000<br>C 8.6394680000 0.7125700000 15.2669040000<br>C 7.4052600000 1.4251410000 15.2669040000<br>C 7.4052580000 2.8502840000 15.2669040000<br>C 6.1710500000 3.5628550000 15.2669040000<br>C 6.1710480000 4.9879990000 15.2669040000<br>C 4.9368400000 5.7005700000 15.2669040000<br>C 4.9368380000 7.1257130000 15.2669040000<br>C 3.7026300000 7.8382840000 15.2669040000<br>C 3.7026280000 9.2634280000 15.2669040000<br>C 2.4684200000 9.9759990000 15.2669040000<br>C 11.1078880000 0.7125700000 15.2669040000<br>C 9.8736800000 1.4251410000 15.2669040000<br>C 9.8736780000 2.8502840000 15.2669040000<br>C 8.6394700000 3.5628550000 15.2669040000<br>C 8.6394680000 4.9879990000 15.2669040000<br>C 7.4052600000 5.7005700000 15.2669040000<br>C 7.4052580000 7.1257130000 15.2669040000<br>C 6.1710500000 7.8382840000 15.2669040000<br>C 6.1710480000 9.2634280000 15.2669040000<br>C 4.9368400000 9.9759990000 15.2669040000</span></div><div>----------------------Input File End------------------</div><div><br></div><div>---------------------Output File----------------------</div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);"><br> Program PWSCF v.6.8 starts on 6Aug2021 at 6:20: 4 <br><br>......</span></div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);"><br> --------------------------------------------<br> DFT-D3 Dispersion Correction (3-body terms):<br> --------------------------------------------<br> Reference C6 values for interpolation: <br><br> atom Coordination number C6<br> C 0.000 98.23<br> C 0.987 86.49<br> C 1.998 58.72<br> C 2.999 51.56<br> C 3.984 36.41<br><br>......<br><br> bravais-lattice index = 0<br> lattice parameter (alat) = 23.3232 a.u.<br> unit-cell volume = 26648.3488 (a.u.)^3<br> number of atoms/cell = 50<br> number of atomic types = 1<br> number of electrons = 200.00<br> number of Kohn-Sham states= 120<br> kinetic-energy cutoff = 90.0000 Ry<br> charge density cutoff = 500.0000 Ry<br> scf convergence threshold = 1.0E-06<br> mixing beta = 0.7000<br> number of iterations used = 8 local-TF mixing<br> energy convergence thresh.= 1.0E-04<br> force convergence thresh. = 1.0E-03<br> Exchange-correlation= PBE<br> ( 1 4 3 4 0 0 0)<br> nstep = 2000<br><br><br>......<br><br> iteration # 14 ecut= 90.00 Ry beta= 0.70<br> Davidson diagonalization with overlap<br><br>---- Real-time Memory Report at c_bands before calling an iterative solver<br> 453 MiB given to the printing process from OS<br> 0 MiB allocation reported by mallinfo(arena+hblkhd)<br> 357276 MiB available memory on the node where the printing process lives<br>------------------<br> ethr = 5.98E-10, avg # of iterations = 7.0<br><br> total cpu time spent up to now is 607.7 secs<br><br> End of self-consistent calculation<br>......</span></div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);"><br> the Fermi energy is -2.9792 ev<br><br>! total energy = -602.72444726 Ry<br> estimated scf accuracy < 0.00000001 Ry<br> smearing contrib. (-TS) = 0.00000643 Ry<br> internal energy E=F+TS = -602.72445369 Ry<br><br> The total energy is F=E-TS. E is the sum of the following terms:<br> one-electron contribution = -8957.49540893 Ry<br> hartree contribution = 4506.84928761 Ry<br> xc contribution = -214.47710938 Ry<br> ewald contribution = 4062.72843828 Ry<br> DFT-D3 Dispersion = -0.32966128 Ry<br><br> convergence has been achieved in 14 iterations<br><br> Forces acting on atoms (cartesian axes, Ry/au):<br><br> atom 1 type 1 force = NaN NaN NaN<br> atom 2 type 1 force = NaN NaN NaN<br> atom 3 type 1 force = NaN NaN NaN<br> atom 4 type 1 force = NaN NaN NaN<br> atom 5 type 1 force = NaN NaN NaN<br> atom 6 type 1 force = NaN NaN NaN<br> atom 7 type 1 force = NaN NaN NaN<br> atom 8 type 1 force = NaN NaN NaN<br> atom 9 type 1 force = NaN NaN NaN<br> atom 10 type 1 force = NaN NaN NaN<br> atom 11 type 1 force = NaN NaN NaN<br> atom 12 type 1 force = NaN NaN NaN<br> atom 13 type 1 force = NaN NaN NaN<br> atom 14 type 1 force = NaN NaN NaN<br> atom 15 type 1 force = NaN NaN NaN<br> atom 16 type 1 force = NaN NaN NaN<br> atom 17 type 1 force = NaN NaN NaN<br> atom 18 type 1 force = NaN NaN NaN<br> atom 19 type 1 force = NaN NaN NaN<br> atom 20 type 1 force = NaN NaN NaN<br> atom 21 type 1 force = NaN NaN NaN<br> atom 22 type 1 force = NaN NaN NaN<br> atom 23 type 1 force = NaN NaN NaN<br> atom 24 type 1 force = NaN NaN NaN<br> atom 25 type 1 force = NaN NaN NaN<br> atom 26 type 1 force = NaN NaN NaN<br> atom 27 type 1 force = NaN NaN NaN<br> atom 28 type 1 force = NaN NaN NaN<br> atom 29 type 1 force = NaN NaN NaN<br> atom 30 type 1 force = NaN NaN NaN<br> atom 31 type 1 force = NaN NaN NaN<br> atom 32 type 1 force = NaN NaN NaN<br> atom 33 type 1 force = NaN NaN NaN<br> atom 34 type 1 force = NaN NaN NaN<br> atom 35 type 1 force = NaN NaN NaN<br> atom 36 type 1 force = NaN NaN NaN<br> atom 37 type 1 force = NaN NaN NaN<br> atom 38 type 1 force = NaN NaN NaN<br> atom 39 type 1 force = NaN NaN NaN<br> atom 40 type 1 force = NaN NaN NaN<br> atom 41 type 1 force = NaN NaN NaN<br> atom 42 type 1 force = NaN NaN NaN<br> atom 43 type 1 force = NaN NaN NaN<br> atom 44 type 1 force = NaN NaN NaN<br> atom 45 type 1 force = NaN NaN NaN<br> atom 46 type 1 force = NaN NaN NaN<br> atom 47 type 1 force = NaN NaN NaN<br> atom 48 type 1 force = NaN NaN NaN<br> atom 49 type 1 force = NaN NaN NaN<br> atom 50 type 1 force = NaN NaN NaN<br> The non-local contrib. to forces<br> atom 1 type 1 force = -0.00012570 0.01013832 -0.00000006<br> atom 2 type 1 force = 0.00884289 0.00496029 -0.00000006<br> atom 3 type 1 force = 0.00218702 -0.00013618 0.00000005<br> atom 4 type 1 force = 0.01033246 0.00335932 0.00000027<br> atom 5 type 1 force = 0.00236735 -0.00048519 0.00000036<br> atom 6 type 1 force = 0.01045111 0.00316182 0.00000021<br> atom 7 type 1 force = 0.00248690 -0.00068182 -0.00000004<br> atom 8 type 1 force = 0.01063339 0.00281564 -0.00000037<br> atom 9 type 1 force = 0.00396463 -0.00228800 0.00000033<br> atom 10 type 1 force = 0.01296029 -0.00748277 -0.00000011<br> atom 11 type 1 force = -0.00225697 0.01062784 0.00000027<br> atom 12 type 1 force = -0.00121144 0.00182593 0.00000005<br> atom 13 type 1 force = 0.00005241 0.00034319 0.00000012<br> atom 14 type 1 force = 0.00027101 0.00021699 0.00000012<br> atom 15 type 1 force = 0.00023259 -0.00000568 -0.00000018<br> atom 16 type 1 force = 0.00038735 0.00001954 0.00000026<br> atom 17 type 1 force = 0.00034882 -0.00020163 0.00000003<br> atom 18 type 1 force = 0.00056956 -0.00032943 -0.00000030<br> atom 19 type 1 force = 0.00183423 -0.00181183 0.00000013<br> atom 20 type 1 force = 0.00287811 -0.01061597 -0.00000027<br> atom 21 type 1 force = -0.00248734 0.01063184 0.00000021<br> atom 22 type 1 force = -0.00160386 0.00180759 0.00000036<br> atom 23 type 1 force = -0.00017675 0.00034522 0.00000026<br> atom 24 type 1 force = -0.00012121 0.00019859 -0.00000018<br> atom 25 type 1 force = 0.00000400 -0.00000366 0.00000015<br> atom 26 type 1 force = -0.00000517 0.00000163 0.00000015<br> atom 27 type 1 force = 0.00012126 -0.00019762 -0.00000001<br> atom 28 type 1 force = 0.00017822 -0.00034422 0.00000001<br> atom 29 type 1 force = 0.00160483 -0.00180851 -0.00000013<br> atom 30 type 1 force = 0.00248632 -0.01063279 -0.00000017<br> atom 31 type 1 force = -0.00287828 0.01061660 -0.00000037<br> atom 32 type 1 force = -0.00183393 0.00181281 -0.00000004<br> atom 33 type 1 force = -0.00057007 0.00032854 -0.00000030<br> atom 34 type 1 force = -0.00034903 0.00020127 0.00000003<br> atom 35 type 1 force = -0.00038721 -0.00001777 0.00000001<br> atom 36 type 1 force = -0.00023177 0.00000620 -0.00000001<br> atom 37 type 1 force = -0.00027099 -0.00021610 -0.00000010<br> atom 38 type 1 force = -0.00005165 -0.00034273 -0.00000010<br> atom 39 type 1 force = 0.00121257 -0.00182731 -0.00000006<br> atom 40 type 1 force = 0.00225753 -0.01062694 -0.00000008<br> atom 41 type 1 force = -0.01296041 0.00748256 -0.00000011<br> atom 42 type 1 force = -0.00396378 0.00228947 0.00000033<br> atom 43 type 1 force = -0.01063276 -0.00281546 -0.00000027<br> atom 44 type 1 force = -0.00248621 0.00068257 0.00000013<br> atom 45 type 1 force = -0.01045143 -0.00316318 -0.00000017<br> atom 46 type 1 force = -0.00236863 0.00048556 -0.00000013<br> atom 47 type 1 force = -0.01033197 -0.00335839 -0.00000008<br> atom 48 type 1 force = -0.00218878 0.00013646 -0.00000006<br> atom 49 type 1 force = -0.00884415 -0.00496062 -0.00000010<br> atom 50 type 1 force = 0.00012605 -0.01013958 -0.00000010<br> The ionic contribution to forces<br> atom 1 type 1 force = 0.04832203 0.12581070 -0.00000000<br> atom 2 type 1 force = 0.08478939 0.10474331 -0.00000000<br> atom 3 type 1 force = 0.03806257 0.04006347 -0.00000000<br> atom 4 type 1 force = 0.08594317 0.07390648 -0.00000000<br> atom 5 type 1 force = 0.03808431 0.02289594 -0.00000000<br> atom 6 type 1 force = 0.08594992 0.05897512 -0.00000000<br> atom 7 type 1 force = 0.03808998 0.00799624 -0.00000000<br> atom 8 type 1 force = 0.08599250 0.04185325 -0.00000000<br> atom 9 type 1 force = 0.03933603 -0.02271228 -0.00000000<br> atom 10 type 1 force = 0.07602588 -0.04390346 -0.00000000<br> atom 11 type 1 force = 0.02103157 0.11138682 -0.00000000<br> atom 12 type 1 force = 0.01565536 0.05298216 -0.00000000<br> atom 13 type 1 force = 0.01090786 0.02573695 -0.00000000<br> atom 14 type 1 force = 0.01682559 0.02231157 -0.00000000<br> atom 15 type 1 force = 0.01091679 0.00860329 -0.00000000<br> atom 16 type 1 force = 0.01681263 0.00738667 -0.00000000<br> atom 17 type 1 force = 0.01091118 -0.00628991 -0.00000000<br> atom 18 type 1 force = 0.01684347 -0.00972350 -0.00000000<br> atom 19 type 1 force = 0.01212842 -0.03698178 -0.00000000<br> atom 20 type 1 force = 0.00675121 -0.09540766 -0.00000000<br> atom 21 type 1 force = 0.00810721 0.10393272 -0.00000000<br> atom 22 type 1 force = 0.00078706 0.04442306 -0.00000000<br> atom 23 type 1 force = -0.00200107 0.01826902 -0.00000000<br> atom 24 type 1 force = 0.00199302 0.01375830 -0.00000000<br> atom 25 type 1 force = -0.00198044 0.00114255 -0.00000000<br> atom 26 type 1 force = 0.00198044 -0.00115287 -0.00000000<br> atom 27 type 1 force = -0.00199302 -0.01374664 -0.00000000<br> atom 28 type 1 force = 0.00200107 -0.01825716 -0.00000000<br> atom 29 type 1 force = -0.00078706 -0.04443199 -0.00000000<br> atom 30 type 1 force = -0.00810721 -0.10393699 -0.00000000<br> atom 31 type 1 force = -0.00675121 0.09540340 -0.00000000<br> atom 32 type 1 force = -0.01212842 0.03697285 -0.00000000<br> atom 33 type 1 force = -0.01684347 0.00973536 -0.00000000<br> atom 34 type 1 force = -0.01091117 0.00630157 -0.00000000<br> atom 35 type 1 force = -0.01681264 -0.00739700 -0.00000000<br> atom 36 type 1 force = -0.01091679 -0.00861362 -0.00000000<br> atom 37 type 1 force = -0.01682559 -0.02229991 -0.00000000<br> atom 38 type 1 force = -0.01090786 -0.02572509 -0.00000000<br> atom 39 type 1 force = -0.01565536 -0.05299109 -0.00000000<br> atom 40 type 1 force = -0.02103158 -0.11139109 -0.00000000<br> atom 41 type 1 force = -0.07602588 0.04389918 -0.00000000<br> atom 42 type 1 force = -0.03933604 0.02270334 -0.00000000<br> atom 43 type 1 force = -0.08599252 -0.04184138 -0.00000000<br> atom 44 type 1 force = -0.03808998 -0.00798456 -0.00000000<br> atom 45 type 1 force = -0.08594991 -0.05898546 -0.00000000<br> atom 46 type 1 force = -0.03808432 -0.02290628 -0.00000000<br> atom 47 type 1 force = -0.08594318 -0.07389480 -0.00000000<br> atom 48 type 1 force = -0.03806256 -0.04005159 -0.00000000<br> atom 49 type 1 force = -0.08478938 -0.10475224 -0.00000000<br> atom 50 type 1 force = -0.04832203 -0.12581497 -0.00000000<br> The local contribution to forces<br> atom 1 type 1 force = -0.04831236 -0.11861832 -0.00000060<br> atom 2 type 1 force = -0.07857179 -0.10115172 -0.00000060<br> atom 3 type 1 force = -0.03806042 -0.03892618 -0.00000046<br> atom 4 type 1 force = -0.08132656 -0.07127659 -0.00000059<br> atom 5 type 1 force = -0.03798606 -0.02108486 -0.00000016<br> atom 6 type 1 force = -0.08143951 -0.05627080 0.00000003<br> atom 7 type 1 force = -0.03809604 -0.00609648 0.00000014<br> atom 8 type 1 force = -0.08138884 -0.03846326 0.00000038<br> atom 9 type 1 force = -0.04092938 0.02363724 0.00000005<br> atom 10 type 1 force = -0.07144887 0.04125068 -0.00000030<br> atom 11 type 1 force = -0.02106442 -0.10606761 -0.00000059<br> atom 12 type 1 force = -0.01468441 -0.05242838 -0.00000046<br> atom 13 type 1 force = -0.01095086 -0.02646189 -0.00000026<br> atom 14 type 1 force = -0.01744480 -0.02271633 -0.00000026<br> atom 15 type 1 force = -0.01086703 -0.00865330 -0.00000009<br> atom 16 type 1 force = -0.01754008 -0.00771396 -0.00000003<br> atom 17 type 1 force = -0.01097179 0.00632771 0.00000004<br> atom 18 type 1 force = -0.01747417 0.01007882 0.00000025<br> atom 19 type 1 force = -0.01377346 0.03604510 0.00000018<br> atom 20 type 1 force = -0.00739192 0.08971429 -0.00000021<br> atom 21 type 1 force = -0.00800980 -0.09866100 0.00000003<br> atom 22 type 1 force = 0.00073215 -0.04344177 -0.00000016<br> atom 23 type 1 force = 0.00209193 -0.01904166 -0.00000003<br> atom 24 type 1 force = -0.00206132 -0.01373787 -0.00000009<br> atom 25 type 1 force = 0.00216367 -0.00124364 -0.00000006<br> atom 26 type 1 force = -0.00215971 0.00124875 -0.00000006<br> atom 27 type 1 force = 0.00206693 0.01373585 -0.00000007<br> atom 28 type 1 force = -0.00208707 0.01903743 0.00000007<br> atom 29 type 1 force = -0.00072753 0.04345021 0.00000031<br> atom 30 type 1 force = 0.00801250 0.09866804 0.00000021<br> atom 31 type 1 force = 0.00738459 -0.08971450 0.00000038<br> atom 32 type 1 force = 0.01376542 -0.03604399 0.00000014<br> atom 33 type 1 force = 0.01746593 -0.01008936 0.00000025<br> atom 34 type 1 force = 0.01096296 -0.00633927 0.00000004<br> atom 35 type 1 force = 0.01753077 0.00771244 0.00000007<br> atom 36 type 1 force = 0.01085924 0.00865354 -0.00000007<br> atom 37 type 1 force = 0.01743784 0.02270937 -0.00000032<br> atom 38 type 1 force = 0.01094508 0.02645425 -0.00000032<br> atom 39 type 1 force = 0.01467887 0.05242696 -0.00000006<br> atom 40 type 1 force = 0.02105895 0.10606548 0.00000022<br> atom 41 type 1 force = 0.07145160 -0.04124776 -0.00000030<br> atom 42 type 1 force = 0.04093496 -0.02362931 0.00000005<br> atom 43 type 1 force = 0.08139378 0.03846140 -0.00000021<br> atom 44 type 1 force = 0.03810252 0.00609467 0.00000018<br> atom 45 type 1 force = 0.08144579 0.05627576 0.00000021<br> atom 46 type 1 force = 0.03799257 0.02109221 0.00000031<br> atom 47 type 1 force = 0.08132890 0.07127540 0.00000022<br> atom 48 type 1 force = 0.03806346 0.03892527 -0.00000006<br> atom 49 type 1 force = 0.07857348 0.10115823 -0.00000034<br> atom 50 type 1 force = 0.04831869 0.11862217 -0.00000034<br> The core correction contribution to forces<br> atom 1 type 1 force = -0.00009471 -0.00109554 -0.00000001<br> atom 2 type 1 force = -0.00090130 -0.00062958 -0.00000001<br> atom 3 type 1 force = -0.00009117 0.00001416 -0.00000001<br> atom 4 type 1 force = -0.00097350 -0.00057019 -0.00000002<br> atom 5 type 1 force = -0.00009466 0.00003202 -0.00000001<br> atom 6 type 1 force = -0.00097870 -0.00056329 -0.00000001<br> atom 7 type 1 force = -0.00009988 0.00003862 0.00000000<br> atom 8 type 1 force = -0.00098227 -0.00054583 0.00000002<br> atom 9 type 1 force = -0.00017115 0.00009876 -0.00000000<br> atom 10 type 1 force = -0.00097939 0.00056565 0.00000000<br> atom 11 type 1 force = -0.00000703 -0.00112829 -0.00000002<br> atom 12 type 1 force = 0.00005811 -0.00007158 -0.00000001<br> atom 13 type 1 force = -0.00000336 -0.00001772 -0.00000000<br> atom 14 type 1 force = -0.00001340 -0.00001165 -0.00000000<br> atom 15 type 1 force = -0.00000686 0.00000020 0.00000000<br> atom 16 type 1 force = -0.00001851 -0.00000467 -0.00000000<br> atom 17 type 1 force = -0.00001197 0.00000677 0.00000000<br> atom 18 type 1 force = -0.00002207 0.00001286 0.00000001<br> atom 19 type 1 force = -0.00008350 0.00006706 0.00000000<br> atom 20 type 1 force = -0.00001834 0.00112386 0.00000000<br> atom 21 type 1 force = 0.00000136 -0.00112946 -0.00000001<br> atom 22 type 1 force = 0.00007512 -0.00006579 -0.00000001<br> atom 23 type 1 force = 0.00000504 -0.00001877 -0.00000000<br> atom 24 type 1 force = 0.00000366 -0.00000583 0.00000000<br> atom 25 type 1 force = 0.00000147 -0.00000092 -0.00000001<br> atom 26 type 1 force = -0.00000147 0.00000105 -0.00000001<br> atom 27 type 1 force = -0.00000368 0.00000562 -0.00000000<br> atom 28 type 1 force = -0.00000508 0.00001854 -0.00000000<br> atom 29 type 1 force = -0.00007517 0.00006594 0.00000001<br> atom 30 type 1 force = -0.00000135 0.00112954 0.00000001<br> atom 31 type 1 force = 0.00001840 -0.00112373 0.00000002<br> atom 32 type 1 force = 0.00008359 -0.00006693 0.00000000<br> atom 33 type 1 force = 0.00002215 -0.00001300 0.00000001<br> atom 34 type 1 force = 0.00001206 -0.00000689 0.00000000<br> atom 35 type 1 force = 0.00001858 0.00000478 -0.00000000<br> atom 36 type 1 force = 0.00000692 -0.00000006 -0.00000000<br> atom 37 type 1 force = 0.00001349 0.00001148 -0.00000000<br> atom 38 type 1 force = 0.00000341 0.00001758 -0.00000000<br> atom 39 type 1 force = -0.00005808 0.00007174 0.00000000<br> atom 40 type 1 force = 0.00000710 0.00112837 0.00000000<br> atom 41 type 1 force = 0.00097933 -0.00056561 0.00000000<br> atom 42 type 1 force = 0.00017112 -0.00009869 -0.00000000<br> atom 43 type 1 force = 0.00098223 0.00054561 0.00000000<br> atom 44 type 1 force = 0.00009984 -0.00003881 0.00000000<br> atom 45 type 1 force = 0.00097865 0.00056340 0.00000001<br> atom 46 type 1 force = 0.00009470 -0.00003193 0.00000001<br> atom 47 type 1 force = 0.00097342 0.00056996 0.00000000<br> atom 48 type 1 force = 0.00009118 -0.00001440 0.00000000<br> atom 49 type 1 force = 0.00090127 0.00062968 -0.00000000<br> atom 50 type 1 force = 0.00009469 0.00109563 -0.00000000<br> The Hubbard contrib. to forces<br> atom 1 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 2 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 3 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 4 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 5 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 6 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 7 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 8 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 9 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 10 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 11 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 12 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 13 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 14 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 15 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 16 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 17 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 18 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 19 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 20 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 21 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 22 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 23 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 24 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 25 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 26 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 27 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 28 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 29 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 30 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 31 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 32 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 33 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 34 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 35 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 36 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 37 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 38 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 39 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 40 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 41 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 42 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 43 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 44 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 45 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 46 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 47 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 48 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 49 type 1 force = 0.00000000 0.00000000 0.00000000<br> atom 50 type 1 force = 0.00000000 0.00000000 0.00000000<br> The SCF correction term to forces<br> atom 1 type 1 force = -0.00000973 -0.00000639 0.00000045<br> atom 2 type 1 force = -0.00000063 -0.00001160 0.00000045<br> atom 3 type 1 force = -0.00000621 -0.00001086 0.00000041<br> atom 4 type 1 force = -0.00000228 -0.00000734 0.00000051<br> atom 5 type 1 force = -0.00000872 -0.00001094 0.00000027<br> atom 6 type 1 force = -0.00000593 0.00000177 -0.00000002<br> atom 7 type 1 force = -0.00001237 -0.00000020 -0.00000020<br> atom 8 type 1 force = -0.00000530 0.00000235 -0.00000033<br> atom 9 type 1 force = -0.00000808 0.00000297 0.00000001<br> atom 10 type 1 force = -0.00000556 0.00000290 0.00000025<br> atom 11 type 1 force = -0.00000535 -0.00000578 0.00000051<br> atom 12 type 1 force = -0.00000639 -0.00001087 0.00000041<br> atom 13 type 1 force = -0.00000568 -0.00000894 0.00000028<br> atom 14 type 1 force = -0.00000499 -0.00000928 0.00000028<br> atom 15 type 1 force = -0.00000289 -0.00000748 0.00000003<br> atom 16 type 1 force = -0.00000257 0.00000069 0.00000008<br> atom 17 type 1 force = -0.00000048 0.00000319 -0.00000010<br> atom 18 type 1 force = -0.00000452 0.00000441 -0.00000015<br> atom 19 type 1 force = -0.00000415 0.00000905 -0.00000008<br> atom 20 type 1 force = -0.00000411 0.00000117 0.00000019<br> atom 21 type 1 force = 0.00000439 -0.00000436 -0.00000002<br> atom 22 type 1 force = -0.00000527 -0.00001311 0.00000027<br> atom 23 type 1 force = 0.00000178 -0.00000184 0.00000008<br> atom 24 type 1 force = -0.00000519 -0.00000618 0.00000003<br> atom 25 type 1 force = 0.00000347 -0.00000052 -0.00000005<br> atom 26 type 1 force = -0.00000234 0.00000278 -0.00000005<br> atom 27 type 1 force = 0.00000441 0.00000775 0.00000008<br> atom 28 type 1 force = -0.00000156 0.00000488 -0.00000015<br> atom 29 type 1 force = 0.00000556 0.00001107 -0.00000032<br> atom 30 type 1 force = -0.00000201 0.00000127 -0.00000017<br> atom 31 type 1 force = 0.00000480 -0.00000340 -0.00000033<br> atom 32 type 1 force = 0.00000607 -0.00001078 -0.00000020<br> atom 33 type 1 force = 0.00000621 -0.00000154 -0.00000015<br> atom 34 type 1 force = 0.00000306 0.00000137 -0.00000010<br> atom 35 type 1 force = 0.00000513 0.00000134 -0.00000015<br> atom 36 type 1 force = 0.00000456 0.00000785 0.00000008<br> atom 37 type 1 force = 0.00000574 0.00000814 0.00000033<br> atom 38 type 1 force = 0.00000423 0.00000893 0.00000033<br> atom 39 type 1 force = 0.00000460 0.00001120 0.00000008<br> atom 40 type 1 force = 0.00000416 0.00000494 -0.00000018<br> atom 41 type 1 force = 0.00000541 -0.00000335 0.00000025<br> atom 42 type 1 force = 0.00000676 -0.00000542 0.00000001<br> atom 43 type 1 force = 0.00000318 -0.00000280 0.00000019<br> atom 44 type 1 force = 0.00001006 0.00000118 -0.00000008<br> atom 45 type 1 force = 0.00000223 -0.00000086 -0.00000017<br> atom 46 type 1 force = 0.00000696 0.00001056 -0.00000032<br> atom 47 type 1 force = 0.00000232 0.00000607 -0.00000018<br> atom 48 type 1 force = 0.00000755 0.00000953 0.00000008<br> atom 49 type 1 force = 0.00000156 0.00001022 0.00000030<br> atom 50 type 1 force = 0.00000822 0.00000641 0.00000030<br><br> DFT-D3 dispersion contribution to forces:<br> atom 1 type 1 force = NaN NaN NaN<br> atom 2 type 1 force = NaN NaN NaN<br> atom 3 type 1 force = NaN NaN NaN<br> atom 4 type 1 force = NaN NaN NaN<br> atom 5 type 1 force = NaN NaN NaN<br> atom 6 type 1 force = NaN NaN NaN<br> atom 7 type 1 force = NaN NaN NaN<br> atom 8 type 1 force = NaN NaN NaN<br> atom 9 type 1 force = NaN NaN NaN<br> atom 10 type 1 force = NaN NaN NaN<br> atom 11 type 1 force = NaN NaN NaN<br> atom 12 type 1 force = NaN NaN NaN<br> atom 13 type 1 force = NaN NaN NaN<br> atom 14 type 1 force = NaN NaN NaN<br> atom 15 type 1 force = NaN NaN NaN<br> atom 16 type 1 force = NaN NaN NaN<br> atom 17 type 1 force = NaN NaN NaN<br> atom 18 type 1 force = NaN NaN NaN<br> atom 19 type 1 force = NaN NaN NaN<br> atom 20 type 1 force = NaN NaN NaN<br> atom 21 type 1 force = NaN NaN NaN<br> atom 22 type 1 force = NaN NaN NaN<br> atom 23 type 1 force = NaN NaN NaN<br> atom 24 type 1 force = NaN NaN NaN<br> atom 25 type 1 force = NaN NaN NaN<br> atom 26 type 1 force = NaN NaN NaN<br> atom 27 type 1 force = NaN NaN NaN<br> atom 28 type 1 force = NaN NaN NaN<br> atom 29 type 1 force = NaN NaN NaN<br> atom 30 type 1 force = NaN NaN NaN<br> atom 31 type 1 force = NaN NaN NaN<br> atom 32 type 1 force = NaN NaN NaN<br> atom 33 type 1 force = NaN NaN NaN<br> atom 34 type 1 force = NaN NaN NaN<br> atom 35 type 1 force = NaN NaN NaN<br> atom 36 type 1 force = NaN NaN NaN<br> atom 37 type 1 force = NaN NaN NaN<br> atom 38 type 1 force = NaN NaN NaN<br> atom 39 type 1 force = NaN NaN NaN<br> atom 40 type 1 force = NaN NaN NaN<br> atom 41 type 1 force = NaN NaN NaN<br> atom 42 type 1 force = NaN NaN NaN<br> atom 43 type 1 force = NaN NaN NaN<br> atom 44 type 1 force = NaN NaN NaN<br> atom 45 type 1 force = NaN NaN NaN<br> atom 46 type 1 force = NaN NaN NaN<br> atom 47 type 1 force = NaN NaN NaN<br> atom 48 type 1 force = NaN NaN NaN<br> atom 49 type 1 force = NaN NaN NaN<br> atom 50 type 1 force = NaN NaN NaN<br><br> Total force = NaN Total SCF correction = 0.000062<br><br> DFT-D3 dispersion Force = NaN<br><br> BFGS Geometry Optimization<br> Energy error = 0.0E+00 Ry<br> Gradient error = -Infinity Ry/Bohr<br><br> bfgs converged in 1 scf cycles and 0 bfgs steps<br> (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)<br><br> End of BFGS Geometry Optimization<br><br> Final energy = -602.7244472607 Ry<br>......<br>===================================================================================<br>= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES<br>= RANK 55 PID 12360 RUNNING AT localhost.localdomain<br>= KILLED BY SIGNAL: 9 (Killed)<br>===================================================================================</span></div><div>--------------------Output File End-----------------</div><div><span style="background-color: rgba(0, 0, 0, 0); font-size: 10.5pt; line-height: 1.5;"><br></span></div></body></html>