DMFT + DFT compilation failed

[赵宇清]

Dear every one,

Recently,  I tried to compile the DMFT+DFT code  according to the guidance from https://dmftwdftproject.github.io/DMFTwDFT/installation.html#compiling-sources.

However, while mlwf.F VASP file  was copied to the source code of VASP.6.3.0, the compilation failed in the step4, and the errors were listed below:

mlwf.F(3470): error #6457: This derived type name has not been declared.   [WAVEDES]
         TYPE(wavedes) WDES
--------------^
mlwf.F(3468): error #6404: This name does not have a type, and must have an explicit type.   [WDES]
      SUBROUTINE WRITE_WANPROJ_FILE(WDES)
------------------------------------^
mlwf.F(3486): error #6460: This is not a field name that is defined in the encompassing structure.   [NB_TOT]
         ALLOCATE(U(WDES%NB_TOT,WDES%NB_TOT))
-------------------------^
mlwf.F(3486): error #6385: The highest data type rank permitted is INTEGER(KIND=8).   [NB_TOT]
         ALLOCATE(U(WDES%NB_TOT,WDES%NB_TOT))
-------------------------^
mlwf.F(3486): error #6385: The highest data type rank permitted is INTEGER(KIND=8).   [NB_TOT]
         ALLOCATE(U(WDES%NB_TOT,WDES%NB_TOT))
-------------------------------------^
mlwf.F(3491): error #6460: This is not a field name that is defined in the encompassing structure.   [ISPIN]
         WRITE(99,*)WDES%ISPIN,WDES%NKPTS,WDES%NB_TOT,NW
-------------------------^
mlwf.F(3491): error #6460: This is not a field name that is defined in the encompassing structure.   [NKPTS]
         WRITE(99,*)WDES%ISPIN,WDES%NKPTS,WDES%NB_TOT,NW
------------------------------------^
mlwf.F(3493): error #6460: This is not a field name that is defined in the encompassing structure.   [VKPT]
            WRITE(99,999)NK,WDES%VKPT(:,NK)
---------------------------------^
mlwf.F(3500): error #6911: The syntax of this substring is invalid.   [VKPT]
                  IF (LIDENTICAL_KPOINT(WDES%VKPT(:,NK),kpt_latt(:,NKP))) exit
---------------------------------------------^
compilation aborted for mlwf.f90 (code 1)

Any suggestions can help me? 

Thanks a lot!

Environments (VASP6.3.0+ Wannier90- 2.1.0+DMFT+ ifort compiling)

[Uthpala Herath]

Dear 赵宇清,

We have only tested DMFTwDFT with VASP. 5.4.4. Is there a way you can try with that?

Thank you, 

Best,

Uthpala

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Uthpala Herath

Postdoctoral Associate

Department of Mechanical Engineering and Materials Science

Duke University

Durham, NC

Tel. (304) 216-2535

Email: uthpala...@duke.edu

Website: https://uthpalaherath.github.io/