| 修訂 | 20a80268dd107169d727b9001cfefa365b7b11e7 (tree) |
|---|---|
| 時間 | 2018-12-21 11:21:22 |
| 作者 |  Mitsuaki Kawamura <kawamitsuaki@gmai...> |
| Commiter | Mitsuaki Kawamura |
Script to find optimized lattice constant
README (diff)
sample/Al/vol.sh (diff) src/energy.F90 (diff)| @@ -3,9 +3,10 @@ PW-DFT | ||
| 3 | 3 | Sample DFT code for the lecture "Numerical Algebra for Materials Science" |
| 4 | 4 | based on the plane wave and pseudopotential. |
| 5 | 5 | |
| 6 | -Thee Local Pseudotential in the Carter group | |
| 6 | +Bulk-derived local pseudopotentials (BLPSs) | |
| 7 | 7 | https://carter.princeton.edu/research/local-pseudopotentials/ |
| 8 | -is employed. | |
| 8 | +https://github.com/PrincetonUniversity/BLPSLibrary | |
| 9 | +by Carter group are employed. | |
| 9 | 10 | |
| 10 | 11 | # Contents |
| 11 | 12 |
| @@ -0,0 +1,33 @@ | ||
| 1 | +#!/bin/bash | |
| 2 | + | |
| 3 | +for a in 1.90 1.95 2.00 2.05 2.10 | |
| 4 | +do | |
| 5 | + cat > scf${a}.in <<EOF | |
| 6 | +&CONTROL | |
| 7 | + calculation = 'scf' | |
| 8 | +/ | |
| 9 | +&SYSTEM | |
| 10 | +nbnd = 5 | |
| 11 | + nat = 1 | |
| 12 | + ntyp = 1 | |
| 13 | + ecutwfc =30.000000 | |
| 14 | + ecutrho = 120.000000 | |
| 15 | +/ | |
| 16 | +&ELECTRONS | |
| 17 | + mixing_beta = 0.3 | |
| 18 | +conv_thr = 1.000000e-5 | |
| 19 | +electron_maxstep = 100 | |
| 20 | +/ | |
| 21 | +CELL_PARAMETERS | |
| 22 | + 0.00 ${a} ${a} | |
| 23 | + ${a} 0.00 ${a} | |
| 24 | + ${a} ${a} 0.00 | |
| 25 | +ATOMIC_SPECIES | |
| 26 | + Al al.lda.lps | |
| 27 | +ATOMIC_POSITIONS | |
| 28 | + Al 0.000000 0.000000 0.000000 | |
| 29 | +K_POINTS | |
| 30 | + 8 8 8 | |
| 31 | +EOF | |
| 32 | + ../../src/pwdft.x < scf${a}.in > scf${a}.out | |
| 33 | +done |
| @@ -271,7 +271,7 @@ contains | ||
| 271 | 271 | end do |
| 272 | 272 | Exc = Exc * Vcell / dble(g_rh%nr) |
| 273 | 273 | ! |
| 274 | - write(*,*) " rho*V : ", Exc*htr2ev | |
| 274 | + write(*,*) " XC energy : ", Exc*htr2ev | |
| 275 | 275 | Etot = Etot + Exc |
| 276 | 276 | ! |
| 277 | 277 | end subroutine xc |
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