compile VASP with DMFTwDFT library mode support failed

[andywei2015]

The VASP and wannier90 version I used are 5.4.4 and 1.2. After DFMTwDFT and wannier90 compiled successfully, the files under DMFTwDFT-master/sources/CSC-mods/vasp are copied to vasp source folder, changes are mde in vasp makefile.include according to DMFTwDFT manual(https://dmftwdft-project.github.io/DMFTwDFT/installation.html). However, the vasp compilation failed with following erro message:

make[2]: Entering directory /data/home/xinyuanwei/software/DMFTwDFTsource/vasp.5.4.4/build/std'
mpiifort -free -names lowercase -assume byterecl -w -O2 -xCORE-AVX512 -I/opt/compiler/intel2018u4/compilers_and_libraries_2018.5.274/linux/mkl/include/fftw -c charge.f90
charge.F(48): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [MLWF]
USE mlwf
--------^
charge.F(328): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [MLWF]
USE mlwf
--------^
charge.F(329): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [PEAD]
USE pead
--------^
charge.F(364): error #6404: This name does not have a type, and must have an explicit type. [WDES_FULL_PEAD]
WORIG%WDES=>WDES_FULL_PEAD
----------------^
charge.F(364): error #6796: The variable must have the TARGET attribute or be a subobject of an object with the TARGET attribute, or it must have the POINTER attribute. [WDES_FULL_PEAD]
WORIG%WDES=>WDES_FULL_PEAD
----------------^
charge.F(406): error #6404: This name does not have a type, and must have an explicit type. [NUM_BAND_MAX]
num_band_max=band_win_(2,NK)-band_win_(1,NK)+1
----------^
charge.F(406): error #6404: This name does not have a type, and must have an explicit type. [BAND_WIN_]
num_band_max=band_win_(2,NK)-band_win_(1,NK)+1
-----------------------^
charge.F(407): error #6385: The highest data type rank permitted is INTEGER(KIND=8). [NUM_BAND_MAX]
ALLOCATE(CR_TOT(WDES1%GRID%MPLWV,num_band_max))
-------------------------------------------^
charge.F(427): error #6404: This name does not have a type, and must have an explicit type. [DMFT_EVEC_]
W1%CR(:)=W1%CR(:)+CR_TOT(:,N2)DMFT_EVEC_(N2,NBG-band_win_(1,NK)+1,NK)
------------------------------------------------^
charge.F(429): error #6404: This name does not have a type, and must have an explicit type. [DMFT_EVAL_]
WEIGHT=WORIG%WDES%RSPINKPOINTS_FULL%WTKPT(NK)*DMFT_EVAL_(NBG-band_win_(1,NK)+1,NK)
--------------------------------------------------------------^
compilation aborted for charge.f90 (code 1)
make[2]: *** [charge.o] Error 1
make[2]: Leaving directory /data/home/xinyuanwei/software/DMFTwDFTsource/vasp.5.4.4/build/std' cp: cannot stat ‘vasp’: No such file or directory make[1]: *** [all] Error 1 make[1]: Leaving directory /data/home/xinyuanwei/software/DMFTwDFTsource/vasp.5.4.4/build/std'
make: *** [std] Error 2`

I guess this error might related with the modifed vasp files (charge.F et al.) provided by DMFTwDFT. Does anyone compile the VASP with DMFTwDFT successfully? Any suggestions are appreciated. Many Thanks.

Xinyuan Wei
Jul. 18 2020

[aldorguez]

Hi Xinyuan Wei,

The latest instructions are in:
https://github.com/DMFTwDFT-project/DMFTwDFT/tree/master/sources/CSC-mods/vasp

Aldo Rodríguez,
2020.11.15