After line 3718 of vdw-d3/core.f90, add the two following lines:
     c6save=0.0d0
     dc6ij=0.0d0
and recompile. It should fix your problem. Thank you for reporting this.

Paolo

On Fri, Aug 6, 2021 at 3:56 AM Yang Liu <rabbitkil...@163.com> wrote:

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



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

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