howto:gw
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howto:gw [2021/04/21 20:51] – jwilhelm | howto:gw [2021/04/28 18:31] – Remove periodic GW part jwilhelm | ||
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- | ===== 5. Periodic GW calculations ===== | ||
- | For periodic GW calculations, | ||
- | The basis can be found in {{exercises: | ||
- | |||
- | <code - LiH_periodic.inp> | ||
- | & | ||
- | METHOD Quickstep | ||
- | &DFT | ||
- | BASIS_SET_FILE_NAME ./ | ||
- | POTENTIAL_FILE_NAME POTENTIAL | ||
- | &MGRID | ||
- | CUTOFF 600 | ||
- | REL_CUTOFF 60 | ||
- | &END MGRID | ||
- | &QS | ||
- | METHOD GPW | ||
- | EPS_DEFAULT 1.0E-15 | ||
- | EPS_PGF_ORB 1.0E-20 | ||
- | EPS_FILTER_MATRIX 0.0e0 | ||
- | &END QS | ||
- | &SCF | ||
- | EPS_SCF 1.0E-6 | ||
- | MAX_SCF 100 | ||
- | &END SCF | ||
- | &XC | ||
- | & | ||
- | &END XC_FUNCTIONAL | ||
- | & | ||
- | &RI_RPA | ||
- | QUADRATURE_POINTS | ||
- | &GW | ||
- | | ||
- | | ||
- | ! activate the periodic correction | ||
- | | ||
- | &END GW | ||
- | ! HF calculation for the exchange part of the self-energy | ||
- | ! Here, the truncation of the Coulomb operator works | ||
- | &HF | ||
- | & | ||
- | ! for other materials, a smaller EPS_SCHWARZ might be necessary | ||
- | EPS_SCHWARZ 1.0E-6 | ||
- | SCREEN_ON_INITIAL_P TRUE | ||
- | &END | ||
- | & | ||
- | POTENTIAL_TYPE TRUNCATED | ||
- | ! the truncation radius is half the cell size | ||
- | CUTOFF_RADIUS | ||
- | T_C_G_DATA t_c_g.dat | ||
- | &END | ||
- | &MEMORY | ||
- | MAX_MEMORY | ||
- | &END | ||
- | &END | ||
- | &END RI_RPA | ||
- | NUMBER_PROC | ||
- | &END | ||
- | &END XC | ||
- | &END DFT | ||
- | &SUBSYS | ||
- | &CELL | ||
- | ABC 4.084 4.084 4.084 | ||
- | &END CELL | ||
- | &COORD | ||
- | Li 0 0 0 | ||
- | Li 2.042 2.042 0 | ||
- | Li 2.042 0 2.042 | ||
- | Li 0 2.042 2.042 | ||
- | H 0 2.042 0 | ||
- | H 0 0 2.042 | ||
- | H 2.042 0 0 | ||
- | H 2.042 2.042 2.042 | ||
- | &END COORD | ||
- | &KIND H | ||
- | BASIS_SET cc-DZVP-GTH | ||
- | BASIS_SET RI_AUX RI_DZ_opt_basis | ||
- | POTENTIAL GTH-PBE-q1 | ||
- | &END KIND | ||
- | &KIND Li | ||
- | BASIS_SET cc-DZVP-GTH | ||
- | BASIS_SET RI_AUX RI_DZ_opt_basis | ||
- | POTENTIAL GTH-PBE-q3 | ||
- | &END KIND | ||
- | &END SUBSYS | ||
- | &END FORCE_EVAL | ||
- | &GLOBAL | ||
- | PROJECT | ||
- | PRINT_LEVEL MEDIUM | ||
- | RUN_TYPE ENERGY | ||
- | &END GLOBAL | ||
- | </ |
howto/gw.txt · Last modified: 2024/01/14 12:15 by oschuett