I noticed some additional slash symbols that append atomic symbols in CONTCAR file generated by a newly compiled VASP 6.4.2 with HDF5 support
Code: Select all
$ head CONTCAR
Cs1 Pb1 I3
1.00000000000000
18.8254268700000011 0.0000000000000000 0.0000000000000000
0.0000000000000000 18.8254268700000011 0.0000000000000000
0.0000000000000000 0.0000000000000000 62.7514229000000014
Cs/ Pb/ I/
63 54 170
Direct
-0.0001638258374794 -0.0000714977503180 0.2087057120684550
Code: Select all
#ifdef VASP_HDF5
DO NT=1,T_INFO%NTYP
FULLTYP(NT) = TRIM(T_INFO%TYPEF(NT)) // '/' // TRIM(T_INFO%SHA256(NT))
ENDDO
WRITE(IU, '(20A16)') (FULLTYP(NT)(:14),NT=1,T_INFO%NTYP)
WRITE(IU,'(20I16)') (T_INFO%NITYP(NT),NT=1,T_INFO%NTYP)
#endif
Thank you in advance
Oleg