| key | . |
| SYSTEM | mp-149_Si-Primitive [PAW_PBE54] (band) |
| ISPIN | 1 |
| PseudoPotential | PAW_PBE Si 05Jan2001 |
| ISTART | 1 |
| ICHARG | 11 |
| PREC | Accurate |
| EDIFF | 1.0e-4 |
| EDIFFG | 1.0e-3 |
| ENCUT | |
| defNBANDS | 8 |
| NBANDS | 16 |
| NELECT | |
| LREAL | Auto |
| METAGGA | |
| CMBJA | |
| CMBJB | |
| CMBJ | |
| LMAXTAU | |
| LMIXTAU | |
| LSORBIT | |
| LNONCOLLINEAR | |
| LDAU | |
| LHFCALC | |
| LMAXPAW | |
| LMAXMIX | 4 |
| NELM | |
| NSW | |
| ISIF | |
| IBRION | |
| ISYM | 0 |
| POTIM | |
| SMASS | |
| TEBEG | |
| TEEND | |
| PSTRESS | 0.0 kBar |
| RWIGS | 1.640 |
| ISMEAR | 1 |
| SIGMA | 0.1 |
| EMIN | |
| EMAX | |
| NEDOS | |
| KPOINTS | |
| SumChemicalComposition | Si2 |
| ChemicalComposition | Si |
| FormulaUnit | 2 |
| Latt | 3.87269 3.87269 3.87269 59.9999 59.9999 59.9999 |
| Volume | 41.0698 |
| Density | 2.2711 |
| AtomSites | 000: Si:( 0.5, 0.5, 0.5) 001: Si:(0.75,0.75,0.75) |
| nAtomSite | 2 |
| nVEL | 8 |
| NIONS | 2 |
| key | . |
| StaticSymmetry | |
| DynamicSymmetry | |
| ConstrainedSymmetry | |
| GGA | |
| LHFCALC | F |
| PRECFOCK | |
| HFSCREEN | |
| AEXX | 0.0000 |
| ALDAX | |
| AGGAX | |
| ALDAC | |
| AGGAC | |
| ENCUT | 245.3 |
| NBANDS | 16 |
| NKPTS | |
| NEDOS | 301 |
| NIONS | 2 |
| LDIM | 4 |
| LMDIM | 8 |
| NPLWV | 8000 |
| CurrNGXYZ | 20,20,20 |
| RecommendNGXYZ | |
| TEIN | 0 |
| TEBEG | 0.0 |
| TEEND | 0.0 |
| POMASS | 28.09 |
| NELECT | 8.0000 |
| NUPDOWN | -1 |
| IALGO | 38 |
| LDIAG | T |
| IMIX | 1 |
| AMIX | 0.40 |
| TIME | 0 |
| LSECVAR | |
| IDIPOL | 0 |
| LDIPOL | F |
| LVHAR | F |
| LVTOT | T |
| TOTEN | -10.64451485 |
| TOTENwoS | -10.64478663 |
| TOTENwoSlim | -10.64460544 |
| EF | 5.7114 |
| AbortMessage | aborting loop because EDIFF is reached |
| RequiredAccuracyMessage | |
| TotCPUTime | 3.113 |
| UserTime | 3.087 |
| SystemTime | 0.026 |
| ElapsedTime | 3.139 |
| Latt | 3.87269 3.87269 3.87269 59.9999 59.9999 59.9999 |
| Volume | 41.0698 |
| Density | 2.2711 |
| AtomSites | 000: Si:( 0.5, 0.5, 0.5) 001: Si:(0.75,0.75,0.75) |
| ZVAL | 4.00 |
| nVEL | 8 |
| ChargeLines | Si: Z=-0.34 Si: Z=-0.34 |
| BaderCharges | |
| MP(Formal Z) | |
| MP(Bader Z) |