exercises:2015_ethz_mmm:ls_scf
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exercises:2015_ethz_mmm:ls_scf [2015/02/06 17:49] – external edit 127.0.0.1 | exercises:2015_ethz_mmm:ls_scf [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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====== Linear Scaling Self Consistent Field Methods ====== | ====== Linear Scaling Self Consistent Field Methods ====== | ||
- | In this exercise we will compare linear scaling with normal SCF methods. We will run simulations on a 2D polymer system containing up to 2400 atoms. The 2D polymer system is described in more detail in this recent publication [[doi> | + | In this exercise we will compare linear scaling |
<note tip> | <note tip> | ||
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===== Input File ===== | ===== Input File ===== | ||
<code - 2d_polymer.inp> | <code - 2d_polymer.inp> | ||
+ | ! Number of unit cell replications, | ||
+ | @SET NREPX 1 | ||
+ | @SET NREPY 1 | ||
+ | |||
&GLOBAL | &GLOBAL | ||
PROJECT 2d_polymer | PROJECT 2d_polymer | ||
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& | & | ||
&DFT | &DFT | ||
+ | ! linear scaling SCF | ||
&LS_SCF | &LS_SCF | ||
- | | + | |
- | | + | PURIFICATION_METHOD TRS4 |
+ | | ||
+ | | ||
+ | ! convergence for the SCF | ||
+ | EPS_SCF | ||
+ | | ||
+ | MU -0.15 | ||
+ | S_PRECONDITIONER ATOMIC | ||
+ | &END | ||
+ | |||
+ | ! traditional SCF, diagonalization by default | ||
+ | &SCF | ||
&END | &END | ||
&QS | &QS | ||
- | LS_SCF | + | LS_SCF |
- | ! ============================================================================================= | + | |
- | ! === Description of Hamiltonian (Density Functional Tight Binding + Particle Meshed Ewald) === | + | ! === Description of Hamiltonian (Density Functional Tight Binding + Smooth |
METHOD DFTB | METHOD DFTB | ||
&DFTB | &DFTB | ||
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DISPERSION | DISPERSION | ||
& | & | ||
- | PARAM_FILE_PATH | + | PARAM_FILE_PATH |
PARAM_FILE_NAME | PARAM_FILE_NAME | ||
UFF_FORCE_FIELD | UFF_FORCE_FIELD | ||
Line 67: | Line 83: | ||
&END DFTB | &END DFTB | ||
&END QS | &END QS | ||
+ | |||
& | & | ||
&EWALD | &EWALD | ||
| | ||
- | | + | ! scale the number of points with the system size, roughly 1pt/A. |
+ | GMAX 40*${NREPX} 40*${NREPY} 40 | ||
| | ||
&END EWALD | &END EWALD | ||
&END POISSON | &END POISSON | ||
- | ! ==============================End of Hamiltonian Description ================================ | + | ! ==============================End of Hamiltonian Description ================================ |
- | ! ============================================================================================= | + | |
&END DFT | &END DFT | ||
- | ! Number of unit cell replications, | ||
- | @SET NREP 1 | ||
| | ||
&SUBSYS | &SUBSYS | ||
&CELL | &CELL | ||
+ | ! a 2D system, z-direction is non-periodic | ||
ABC 23.577999 40.8383 30 | ABC 23.577999 40.8383 30 | ||
- | MULTIPLE_UNIT_CELL | + | MULTIPLE_UNIT_CELL ${NREPX} ${NREPY} 1 |
&END CELL | &END CELL | ||
& | & | ||
- | MULTIPLE_UNIT_CELL | + | MULTIPLE_UNIT_CELL ${NREPX} ${NREPY} 1 |
&END | &END | ||
&COORD | &COORD | ||
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&END SUBSYS | &END SUBSYS | ||
&END FORCE_EVAL | &END FORCE_EVAL | ||
+ | |||
</ | </ | ||
exercises/2015_ethz_mmm/ls_scf.1423244958.txt.gz · Last modified: 2020/08/21 10:14 (external edit)