Vasp 6.5.1 DFT-D4 installation problem

[lkasillas]

Hi,
I am building vasp 6.5.1 with intel oneapi compilers 2024.

I have built DFT4D from cmake using the same intel compilers, following the instructions from: https://dftd4.readthedocs.io/en/latest/ ... stallation
and passed all the tests.

I have modified the makefile.include with (putting the DFT4D install path):

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CPP_OPTIONS += -DDFTD4 
DFTD4_ROOT  ?= /path/to/your/dft4/installation
# version >3.6.0 built and installed with meson
LLIBS       += -L$(DFTD4_ROOT)/lib64 -ldftd4
LLIBS       += -L$(DFTD4_ROOT)/lib64 -lmctc-lib
LLIBS       += -L$(DFTD4_ROOT)/lib64 -lmulticharge
INCS        += -I$(DFTD4_ROOT)/include

But I get the following errors:

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subdftd4.F(86): error #6633: The type of the actual argument differs from the type of the dummy argument.   [MODEL]
      call new_d4_model(model, struct)
------------------------^
subdftd4.F(86): error #6633: The type of the actual argument differs from the type of the dummy argument.   [STRUCT]
      call new_d4_model(model, struct)
-------------------------------^
subdftd4.F(86): error #6631: A non-optional actual argument must be present when invoking a procedure with an explicit interface.   [MOL]
      call new_d4_model(model, struct)
-----------^
subdftd4.F(86): error #7976: An allocatable dummy argument may only be argument associated with an allocatable actual argument.   [MODEL]
      call new_d4_model(model, struct)

Any suggestions on what I am messing up?

All the best,

Luis

[fabien_tran1]

Hi,

Unfortunately, the last DFT-D4 release breaks the API (https://github.com/dftd4/dftd4/releases/tag/v4.0.0). We will try to fix the problem for the next VASP release. For the moment, the solution is to use the previous DFT-D4 version (https://github.com/dftd4/dftd4/releases/tag/v3.7.0).

[lkasillas]

Thanks!
I managed to build it, but I had to add the following line to the makefile.include for the intel compiler to work

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INCS        += -I$(DFTD4_ROOT)/include/dftd4/Intel-2021.0.0.20231010/

[fabien_tran1]

Were you able to compile v3.7.0 or v4.0.0?

[lkasillas]

Oh sorry, I managed with v3.7.0