lyaa / vasp-syntax Goto Github PK

{
	"Declare performance optimization parameters":{
		"prefix":["NCORE","KPAR","LREAL"],
		"body": [
			"#performance optimization parameters",
			"NCORE =    $1           # number of cores dedicated to each orbital",
			"KPAR  =    4           # number of groups used for each set of k-points",
			"LREAL =    ${2|.TRUE.,.FALSE.|}     # determines whether the projection operators are evaluated in real-space or in reciprocal space",
			"",
			"$0"
		],
		"description": " Declare performance optimization settings"
	},

	"Start Parameters": {
		"prefix":["ISTART", "ICHARG"],
		"body": [
			"# starting parameters",
			"ISTART =    $1          # 0-new  1- orbitals from WAVECAR",
			"ICHARG =    $2          # charge: 1-file 2-atom 10-const",
			"",
			"$0"
		],
		"description": "Declare starting parameters"
	},

	"Electronic Optimization": {
	"prefix": ["ENCUT","ALGO", "NELM", "EDIFF"],
	"body": [
		"# electronic optimization settings",
		"ENCUT =    300         # defaults from POTCAR, but wise to include",
		"ALGO  =    FAST        # alorithm for electron optimization, can be also Normal or ALL",
		"NELM  =    80          # sets the maximum number of electronic SC (self-consistency) steps",
		"EDIFF =    1E-06       # stopping-criterion for ELM",
		"PREC  =    ${1|Accurate,High,Normal,Medium|}    # specifies the \"precision\"-mode. ",
		"",
		"$0"
	],
	"description": "Declare electronic optimization settings"
	},

	"DOSCAR and PROCAR settings": {
	"prefix": "LORBIT",
	"body": [
		"LORBIT =    11   # write DOSCAR and lm-decomposed PROCAR",
		"$0"
	],
	"description": "write DOSCAR and lm-decomposed PROCAR"
	},
	
	"Degrees of Freedom": {
	"prefix": "ISIF",
	"body": [
		"ISIF =    $1   # determines which principal degrees-of-freedom are allowed to change",
		"$0"
	],
	"description": "determines whether the stress tensor is calculated and which principal degrees-of-freedom are allowed to change in relaxation and molecular dynamics runs. "
	},

	"Ionic Relaxation": {
	"prefix": ["EDIFFG", "NSW","IBRION"],
	"body": [
		"# ionic relaxation parameters",
		"EDIFFG =    -1E-02     # stopping-criterion for IOM (all forces smaller 1E-2)",
		"NSW    =    20         # number of steps for IOM",
		"IBRION =    2          # CG for ions, often 1 (RMM-DISS) is faster",
		"",
		"$0"
	],
	"description": "Declare ionic relaxation parameters"
	},
	
	"Spin-Orbit Coupling": {
	"prefix": "LSORBIT",
	"body": [
		"LSORBIT = .TRUE.",
		"ICHARG = 11            # non selfconsistent run, read CHGCAR",
		"LMAXMIX = 4            # for d-elements increase LMAXMIX to 4, f-elements: LMAXMIX = 6",
		"                       # you need to set LMAXMIX already in the collinear calculation",
		"NBANDS = $1            # 2 * number of bands of collinear run",
		"$0"
	],
	"description": "General settings for adding spin orbit coupling. Should be applied after a self consistent run"
	}
	
}