mirror of https://github.com/abinit/abinit.git
87 lines
1.8 KiB
Plaintext
87 lines
1.8 KiB
Plaintext
ngkpt 8 8 8
|
|
tsmear 0.001
|
|
ecut 25
|
|
pawecutdg 25
|
|
|
|
##############################################
|
|
#### SECTION: basic
|
|
##############################################
|
|
|
|
kptopt 4
|
|
nstep 75
|
|
nspinor 2
|
|
nspden 4
|
|
pawspnorb 0
|
|
so_psp 0
|
|
occopt 7
|
|
nband 50
|
|
nshiftk 1
|
|
magcon_lambda 0.015
|
|
magconon 2
|
|
|
|
shiftk 0.0 0.0 0.0
|
|
##############################################
|
|
#### SECTION: files
|
|
##############################################
|
|
pp_dirpath "/home/bs544/.abinit/pseudos"
|
|
pseudos "26fe.pbe.paw"
|
|
|
|
##############################################
|
|
#### SECTION: gstate
|
|
##############################################
|
|
prtebands 0
|
|
prtden 1
|
|
prteig 0
|
|
prtwf 0
|
|
prtgsr 1
|
|
|
|
chkprim 0
|
|
tolvrs 1e-9
|
|
getden 0
|
|
autoparal 1
|
|
iscf 17
|
|
|
|
##############################################
|
|
#### STRUCTURE
|
|
##############################################
|
|
natom 2
|
|
ntypat 1
|
|
typat
|
|
1 1
|
|
znucl 26
|
|
xred
|
|
0.0000000000 0.0000000000 0.0000000000
|
|
0.5000000000 0.5000000000 0.5000000000
|
|
|
|
acell 0.96163509817 0.96163509817 0.96163509817
|
|
rprim
|
|
5.4200000000 0.0000000000 0.0000000000
|
|
0.0000000000 5.4200000000 0.0000000000
|
|
0.0000000000 0.0000000000 5.4200000000
|
|
|
|
|
|
|
|
|
|
spinat
|
|
0.0 0.03563537 2.04154901
|
|
0.0 0.0 2.0418600000
|
|
|
|
#<JSON>
|
|
#{
|
|
# "pseudos": [
|
|
# {
|
|
# "basename": "26fe.lda2.paw",
|
|
# "type": "PawAbinitPseudo",
|
|
# "symbol": "Fe",
|
|
# "Z": 26,
|
|
# "Z_val": 16.0,
|
|
# "l_max": 2,
|
|
# "md5": "e13a3715e02659efe180ee451578612e",
|
|
# "filepath": "/home/bs544/.abinit/ironpsps/LDA/26fe.lda2.paw",
|
|
# "@module": "pymatgen.io.abinit.pseudos",
|
|
# "@class": "PawAbinitPseudo"
|
|
# }
|
|
# ]
|
|
#}
|
|
#</JSON>
|