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I made some snippets, but I do not know how to add them to an extension
{
"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"
}
}
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