[CP2K-user] [CP2K:20540] DFT-D4 issues

[mayank...@gmail.com]

Hi,

I am using CP2K-2024.1 (git:96bff0e) installed via toolchain as

./install_cp2k_toolchain.sh --with-gcc=install --with-openmpi=system 
--with-openblas=system --with-sirius=no --with-gsl=no --with-spfft=no 
--with-spla=no --with-spglib=no --with-spla=no --with-dftd4=install

I was testing the dft-d4 module in CP2K for DFT NVT BOMD of 64 water 
molecules at 300K. The input file is a modified version of H2O-64.inp, 
which is attached below. For reference, when using the GGA revPBE-D3(BJ) 
functional, the simulation runs with no issues.

598          299.000000         0.299941422       330.589518254     
-1104.202651786     -1103.888925173         6.335769739
599          299.500000         0.301541403       332.352985832     
-1104.203091753     -1103.888929962         6.343083243
600          300.000000         0.304829862       335.977460517     
-1104.206316541     -1103.888980814         6.294001573
601          300.500000         0.309924126       341.592257168     
-1104.211543588     -1103.889060265         6.321073636
602          301.000000         0.316551623       348.896953508     
-1104.217560779     -1103.889142976         5.964969439
603          301.500000         0.322822897       355.809028278     
-1104.223085700     -1103.889206038         6.120740931
604          302.000000         0.327538416       361.006380378     
-1104.227137720     -1103.889238373         5.925923496

The computation time per step here is ~6 sec on a 32-core Intel(R) Xeon(R) 
Silver 4210. The temperature increase of ~60K is expected due to DFT 
functional change. However if I switch to dft-d4, then 

77           38.500000         0.862684099       950.833395090     
-1103.274695245     -1102.386378043        91.672277213
78           39.000000         0.881930821       972.046751741     
-1103.282855444     -1102.374307902        90.513970271
79           39.500000         0.882748826       972.948340710     
-1103.287092185     -1102.380456423        90.920328229
80           40.000000         0.896756672       988.387512978     
-1103.287828468     -1102.367459596        91.310964988
81           40.500000         0.958453301      1056.388319792     
-1103.284416570     -1102.302414268        90.900099128
82           41.000000         1.038365692      1144.466180877     
-1103.270000131     -1102.208050576        91.362470460
83           41.500000         1.079534923      1189.842095377     
-1103.244176025     -1102.140472954        91.729197830
84           42.000000         1.097126299      1209.230962278     
-1103.212461950     -1102.090361488        90.937799281
85           42.500000         1.105902625      1218.904056354     
-1103.178147196     -1102.046945536        90.644135027
        86           43.000000         1.101998771      1214.601305186     
-1103.141896114     -1102.013002638        90.902946438

I can notice the energy divergence and the computation time is stable at 
around ~91 sec, which in my experience, is more than for the equivalent 
revPBE0-D3(BJ) ADMM simulation. 

The relevant section in the input files are :
DFT-D3

       &VDW_POTENTIAL
         POTENTIAL_TYPE  PAIR_POTENTIAL
         &PAIR_POTENTIAL
           R_CUTOFF     1.0000000000000009E+01
           TYPE  DFTD3(BJ)
           PARAMETER_FILE_NAME ./dftd3.dat
           REFERENCE_FUNCTIONAL revPBE
           CALCULATE_C9_TERM  T
           REFERENCE_C9_TERM  T
           LONG_RANGE_CORRECTION  F
         &END PAIR_POTENTIAL
       &END VDW_POTENTIAL

DFT-D4

       &VDW_POTENTIAL
         POTENTIAL_TYPE  PAIR_POTENTIAL
         &PAIR_POTENTIAL
           R_CUTOFF     1.0000000000000009E+01
           !TYPE  DFTD3(BJ)
           TYPE  DFTD4
           !PARAMETER_FILE_NAME ./dftd3.dat
           REFERENCE_FUNCTIONAL revPBE
           !CALCULATE_C9_TERM  T
           !REFERENCE_C9_TERM  T
           LONG_RANGE_CORRECTION  F
         &END PAIR_POTENTIAL
       &END VDW_POTENTIAL

I haven't used DFT-D4 before, so I am not sure if I need to enter any 
addtional parameters in the dispersion block. But the 15:1 computation time 
ratio between dft-d4 and dft-d3bj suggest there is some issue in the 
simulation setup. Can you suggest any relevant changes I need to make 
resolve this situation?

Best Regards,
Mayank

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