5
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I'm getting an error when trying to perform a relax calculation for $\ce{H2}$ on $221$ $\ce{MoS2}$. I have tried changing conv_thr and etot_conv_thr but again the output shows SCF correction compared to forces is large: reduce conv_thr to get better values. I have included the input and the relevent section of the output below.

Input

&CONTROL
  calculation='relax', 
  restart_mode = 'from_scratch',
  prefix       = 'MoS2', 
  pseudo_dir='./',
  outdir       = './perHSout',  
  verbosity='high',
  tprnfor=.true., 
  forc_conv_thr=1.0d-4,
  etot_conv_thr = 1d-8, 
  nstep=100,  
/
&SYSTEM
  ibrav= 0,
  nat= 14,
  ntyp= 3,
  nbnd = 100,
  input_dft = 'pbe'   
  occupations = 'smearing', 
  smearing = 'gauss', 
  degauss = 1.0d-2,
  ecutwfc = 80, 
  ecutrho = 640,
/
&ELECTRONS
  conv_thr = 1.0d-8
  mixing_beta = 0.5d0
  diagonalization  ='cg',
/
&IONS
  ion_dynamics = 'damp',
/
ATOMIC_SPECIES
  Mo 95.94 Mo.pbe-spn-rrkjus_psl.1.0.0.UPF
  S 32.066 S.pbe-n-rrkjus_psl.1.0.0.UPF
  H 1.00794 H.pbe-rrkjus_psl.1.0.0.UPF

OUTPUT

 Forces acting on atoms (cartesian axes, Ry/au):

 atom    1 type  2   force =    -0.00000000   -0.00006340    0.00008063
 atom    2 type  2   force =     0.00000000    0.00000000    0.00002999
 atom    3 type  2   force =    -0.00005490    0.00003170    0.00008063
 atom    4 type  2   force =     0.00005490    0.00003170    0.00008063
 atom    5 type  1   force =    -0.00002689   -0.00001553    0.00003083
 atom    6 type  1   force =     0.00002689   -0.00001553    0.00003083
 atom    7 type  1   force =     0.00000000    0.00000000   -0.00001622
 atom    8 type  1   force =     0.00000000    0.00003105    0.00003083
 atom    9 type  2   force =    -0.00000000   -0.00003835   -0.00009142
 atom   10 type  2   force =     0.00000000    0.00000000   -0.00005669
 atom   11 type  2   force =    -0.00003321    0.00001917   -0.00009142
 atom   12 type  2   force =     0.00003321    0.00001917   -0.00009142
 atom   13 type  3   force =     0.00000000    0.00000000   -0.00000904
 atom   14 type  3   force =     0.00000000    0.00000000   -0.00000815
 The non-local contrib.  to forces
 atom    1 type  2   force =     0.00000000   -0.00001332    0.26962422
 atom    2 type  2   force =     0.00000000    0.00000000    0.26955768
 atom    3 type  2   force =    -0.00001153    0.00000666    0.26962422
 atom    4 type  2   force =     0.00001153    0.00000666    0.26962422
 atom    5 type  1   force =    -0.00005393   -0.00003114   -0.00012327
 atom    6 type  1   force =     0.00005393   -0.00003114   -0.00012327
 atom    7 type  1   force =     0.00000000    0.00000000   -0.00007839
 atom    8 type  1   force =     0.00000000    0.00006228   -0.00012327
 atom    9 type  2   force =     0.00000000   -0.00000150   -0.26973639
 atom   10 type  2   force =     0.00000000    0.00000000   -0.26948830
 atom   11 type  2   force =    -0.00000130    0.00000075   -0.26973639
 atom   12 type  2   force =     0.00000130    0.00000075   -0.26973639
 atom   13 type  3   force =     0.00000000    0.00000000    0.06820805
 atom   14 type  3   force =     0.00000000    0.00000000   -0.06820782
 The ionic contribution  to forces
 atom    1 type  2   force =     0.00001610    0.00009996  -41.41131874
 atom    2 type  2   force =     0.00001609   -0.00000929  -41.41309517
 atom    3 type  2   force =     0.00011070   -0.00006391  -41.41131875
 atom    4 type  2   force =    -0.00007852   -0.00006392  -41.41131874
 atom    5 type  1   force =     0.00486030    0.00284324   -1.55715733
 atom    6 type  1   force =    -0.00492467    0.00284326   -1.55715735
 atom    7 type  1   force =    -0.00003219    0.00001858   -1.55517833
 atom    8 type  1   force =    -0.00003216   -0.00563076   -1.55715733
 atom    9 type  2   force =     0.00001609    0.00066602   40.08007053
 atom   10 type  2   force =     0.00001608   -0.00000929   40.07032538
 atom   11 type  2   force =     0.00060093   -0.00034694   40.08007053
 atom   12 type  2   force =    -0.00056875   -0.00034695   40.08007053
 atom   13 type  3   force =     0.00000000   -0.00000000    5.02030759
 atom   14 type  3   force =     0.00000000   -0.00000000    6.54285719
 The local contribution  to forces
 atom    1 type  2   force =     0.00000000   -0.00034700   41.14397702
 atom    2 type  2   force =     0.00000000    0.00000000   41.14580130
 atom    3 type  2   force =    -0.00030051    0.00017350   41.14397702
 atom    4 type  2   force =     0.00030051    0.00017350   41.14397702
 atom    5 type  1   force =    -0.00633118   -0.00271056    1.55618948
 atom    6 type  1   force =     0.00469486   -0.00271058    1.55618950
 atom    7 type  1   force =    -0.00081818    0.00047238    1.55415502
 atom    8 type  1   force =    -0.00081818    0.00683824    1.55618948
 atom    9 type  2   force =     0.00000000   -0.00090627  -39.81313135
 atom   10 type  2   force =     0.00000000    0.00000000  -39.80363553
 atom   11 type  2   force =    -0.00078486    0.00045314  -39.81313135
 atom   12 type  2   force =     0.00078486    0.00045314  -39.81313135
 atom   13 type  3   force =     0.00000000   -0.00000000   -5.08852831
 atom   14 type  3   force =     0.00000000   -0.00000000   -6.47466195
 The core correction contribution to forces
 atom    1 type  2   force =    -0.00000000   -0.00000087   -0.00222779
 atom    2 type  2   force =    -0.00000000    0.00000000   -0.00222378
 atom    3 type  2   force =    -0.00000075    0.00000044   -0.00222779
 atom    4 type  2   force =     0.00000075    0.00000044   -0.00222779
 atom    5 type  1   force =     0.00000511   -0.00000530    0.00000128
 atom    6 type  1   force =     0.00000918   -0.00000530    0.00000128
 atom    7 type  1   force =     0.00000715   -0.00000413   -0.00000128
 atom    8 type  1   force =     0.00000715   -0.00000177    0.00000128
 atom    9 type  2   force =    -0.00000000   -0.00000155    0.00222923
 atom   10 type  2   force =    -0.00000000    0.00000000    0.00222224
 atom   11 type  2   force =    -0.00000134    0.00000077    0.00222923
 atom   12 type  2   force =     0.00000134    0.00000077    0.00222923
 atom   13 type  3   force =     0.00000000    0.00000000    0.00000000
 atom   14 type  3   force =     0.00000000    0.00000000    0.00000000
 The Hubbard contrib.    to forces
 atom    1 type  2   force =     0.00000000    0.00000000    0.00000000
 atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
 atom    3 type  2   force =     0.00000000    0.00000000    0.00000000
 atom    4 type  2   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  2   force =     0.00000000    0.00000000    0.00000000
 atom   10 type  2   force =     0.00000000    0.00000000    0.00000000
 atom   11 type  2   force =     0.00000000    0.00000000    0.00000000
 atom   12 type  2   force =     0.00000000    0.00000000    0.00000000
 atom   13 type  3   force =     0.00000000    0.00000000    0.00000000
 atom   14 type  3   force =     0.00000000    0.00000000    0.00000000
 The SCF correction term to forces
 atom    1 type  2   force =    -0.00000000    0.00018854    0.00001249
 atom    2 type  2   force =    -0.00000000    0.00000000   -0.00002345
 atom    3 type  2   force =     0.00016328   -0.00009427    0.00001249
 atom    4 type  2   force =    -0.00016328   -0.00009427    0.00001249
 atom    5 type  1   force =     0.00064962    0.00037505    0.00110724
 atom    6 type  1   force =    -0.00064961    0.00037505    0.00110724
 atom    7 type  1   force =     0.00000002   -0.00000001    0.00107334
 atom    8 type  1   force =     0.00000000   -0.00075011    0.00110724
 atom    9 type  2   force =     0.00000000    0.00019566    0.00046313
 atom   10 type  2   force =     0.00000000   -0.00000000    0.00050610
 atom   11 type  2   force =     0.00016945   -0.00009783    0.00046313
 atom   12 type  2   force =    -0.00016945   -0.00009783    0.00046313
 atom   13 type  3   force =    -0.00000000    0.00000000   -0.00000980
 atom   14 type  3   force =     0.00000000   -0.00000000   -0.00000900

     Total force =     0.000267     Total SCF correction =     0.002764
     SCF correction compared to forces is large: reduce conv_thr to get better values

     Damped Dynamics: convergence achieved in  60 steps

     End of damped dynamics calculation

     Final energy =    -728.6511735210 Ry

Begin final coordinates
     new unit-cell volume =   7497.74335 a.u.^3 (  1111.05093 Ang^3 )
     density =      0.95997 g/cm^3

CELL_PARAMETERS (angstrom)
   6.280000000   0.000000000   0.000000000
  -3.140000000   5.438639536   0.000000000
   0.000000000   0.000000000  32.529999000

ATOMIC_POSITIONS (crystal)
S             0.3333367259        0.1666744517        0.1924559453
S             0.8333330000        0.1666670000        0.1924565082
S             0.3333367259        0.6666632741        0.1924559453
S             0.8333255483        0.6666632741        0.1924559453
Mo            0.1666505307        0.3333247654        0.2410118615
Mo            0.6666752346        0.3333247654        0.2410118615
Mo            0.1666670000        0.8333330000        0.2410123522
Mo            0.6666752346        0.8333494693        0.2410118615
S             0.3333324803        0.1666659607        0.2895684512
S             0.8333330000        0.1666670000        0.2895698989
S             0.3333324803        0.6666675197        0.2895684512
S             0.8333340393        0.6666675197        0.2895684512
H             0.8333330000        0.1666670000        0.4596930029
H             0.8333330000        0.1666670000        0.4827594636
End final coordinates



     Writing output data file ./perHSout/MoS2.save/
 
     init_run     :      5.65s CPU      5.85s WALL (       1 calls)
     electrons    :  21330.56s CPU  21607.08s WALL (      61 calls)
     update_pot   :     80.37s CPU     80.87s WALL (      60 calls)
     forces       :    215.34s CPU    219.34s WALL (      61 calls)

     Called by init_run:
     wfcinit      :      3.48s CPU      3.54s WALL (       1 calls)
     wfcinit:atom :      0.02s CPU      0.02s WALL (      12 calls)
     wfcinit:wfcr :      3.38s CPU      3.44s WALL (      12 calls)
     potinit      :      0.54s CPU      0.55s WALL (       1 calls)
     hinit0       :      0.68s CPU      0.71s WALL (       1 calls)

     Called by electrons:
     c_bands      :  20265.86s CPU  20453.28s WALL (     552 calls)
     sum_band     :    861.57s CPU    918.81s WALL (     552 calls)
     v_of_rho     :     47.56s CPU     49.40s WALL (     591 calls)
     v_h          :      3.54s CPU      3.60s WALL (     591 calls)
     v_xc         :     48.54s CPU     50.48s WALL (     652 calls)
     newd         :    162.54s CPU    191.05s WALL (     591 calls)
     mix_rho      :      7.58s CPU      7.73s WALL (     552 calls)

     Called by c_bands:
     init_us_2    :     37.76s CPU     37.87s WALL (   13992 calls)
     ccgdiagg     :  18467.53s CPU  18639.51s WALL (    7185 calls)
     wfcrot       :   1759.11s CPU   1773.76s WALL (    6201 calls)

     Called by sum_band:
     sum_band:wei :      0.28s CPU      0.32s WALL (     552 calls)
     sum_band:loo :    653.37s CPU    661.20s WALL (     552 calls)
     sum_band:buf :     12.37s CPU     12.47s WALL (    6624 calls)
     sum_band:ini :     16.86s CPU     16.91s WALL (    6624 calls)
     sum_band:cal :    269.04s CPU    270.56s WALL (    6624 calls)
     sum_band:bec :      1.69s CPU      1.71s WALL (    6624 calls)
     addusdens    :    193.95s CPU    242.58s WALL (     552 calls)
     addusd:skk   :      1.53s CPU      1.74s WALL (    1656 calls)
     addusd:dgemm :     84.81s CPU    132.82s WALL (    1656 calls)
     addusd:qvan2 :    102.12s CPU    102.15s WALL (    1656 calls)

     Called by *cgdiagg:
     h_psi        :  10320.92s CPU  10414.63s WALL ( 2285498 calls)
     s_psi        :   5370.12s CPU   5401.52s WALL ( 4564795 calls)

     Called by h_psi:
     h_psi:calbec :   3799.89s CPU   3847.07s WALL ( 2285498 calls)
     vloc_psi     :   3645.37s CPU   3681.81s WALL ( 2285498 calls)
     add_vuspsi   :   2831.81s CPU   2846.22s WALL ( 2285498 calls)
     hs_1psi      :  11741.60s CPU  11834.99s WALL ( 2279297 calls)
     s_1psi       :   5351.28s CPU   5410.80s WALL ( 2279297 calls)

     General routines
     calbec       :   6888.49s CPU   6997.44s WALL ( 4574347 calls)
     fft          :     47.60s CPU     49.94s WALL (    8314 calls)
     ffts         :      1.56s CPU      1.62s WALL (    1143 calls)
     fftw         :   3576.05s CPU   3612.46s WALL ( 6461194 calls)
     interpolate  :      3.73s CPU      3.83s WALL (     591 calls)
 
     Parallel routines
     fft_scatt_xy :    318.28s CPU    321.75s WALL ( 6470651 calls)
     fft_scatt_yz :   1418.14s CPU   1436.92s WALL ( 6470651 calls)
 
     PWSCF        :      6h 0m CPU      6h 5m WALL

 
   This run was terminated on:  21:34:47  26Dec2021            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
Improve this question
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  • 1
    $\begingroup$ Just check forces on each atom on output at the end, if forces arrested small, you can ignore this warning $\endgroup$
    – Pranav kumar
    Dec 30, 2021 at 11:27
  • $\begingroup$ Was pranav's suggestion helpful? $\endgroup$
    – Tyberius ♦
    Jan 18, 2022 at 15:20
  • $\begingroup$ This question has been closed as it seems to be abandoned. It can be reopened if someone wants to add an answer or the OP addresses questions/suggestions in the comments. $\endgroup$
    – Tyberius ♦
    Jan 21, 2022 at 16:39

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