elastic

#! /usr/bin/awk -f
#
# Name: Extract elastic constant tensor
# Author: Alex Ganose
# Version: 1.0
# Date: 20/08/21
# Usage: elastic [OUTCAR]

/TOTAL ELASTIC MODULI/ {
    l = NR
}

(NR == l + 3) {
    C1111 = $2 / 10
    C1122 = $3 / 10
    C1133 = $4 / 10
    C1112 = $5 / 10
    C1123 = $6 / 10
    C1131 = $7 / 10
}

(NR == l + 4) {
    C2211 = $2 / 10
    C2222 = $3 / 10
    C2233 = $4 / 10
    C2212 = $5 / 10
    C2223 = $6 / 10
    C2231 = $7 / 10
}

(NR == l + 5) {
    C3311 = $2 / 10
    C3322 = $3 / 10
    C3333 = $4 / 10
    C3312 = $5 / 10
    C3323 = $6 / 10
    C3331 = $7 / 10
}

(NR == l + 6) {
    C1211 = $2 / 10
    C1222 = $3 / 10
    C1233 = $4 / 10
    C1212 = $5 / 10
    C1223 = $6 / 10
    C1231 = $7 / 10
}

(NR == l + 7) {
    C2311 = $2 / 10
    C2322 = $3 / 10
    C2333 = $4 / 10
    C2312 = $5 / 10
    C2323 = $6 / 10
    C2331 = $7 / 10
}

(NR == l + 8) {
    C3111 = $2 / 10
    C3122 = $3 / 10
    C3133 = $4 / 10
    C3112 = $5 / 10
    C3123 = $6 / 10
    C3131 = $7 / 10
}

END {
    if (l > 1) {
      print "elastic_constant:"
      printf "  - [ %8.3f, %8.3f, %8.3f, %8.3f, %8.3f, %8.3f ]\n", C1111, C1122, C1133, C1123, C1131, C1112
      printf "  - [ %8.3f, %8.3f, %8.3f, %8.3f, %8.3f, %8.3f ]\n", C2211, C2222, C2233, C2223, C2231, C2212
      printf "  - [ %8.3f, %8.3f, %8.3f, %8.3f, %8.3f, %8.3f ]\n", C3311, C3322, C3333, C3323, C3331, C3312
      printf "  - [ %8.3f, %8.3f, %8.3f, %8.3f, %8.3f, %8.3f ]\n", C2311, C2322, C2333, C2323, C2331, C2312
      printf "  - [ %8.3f, %8.3f, %8.3f, %8.3f, %8.3f, %8.3f ]\n", C3111, C3122, C3133, C3123, C3131, C3112
      printf "  - [ %8.3f, %8.3f, %8.3f, %8.3f, %8.3f, %8.3f ]\n", C1211, C1222, C1233, C1223, C1231, C1212
    } else {
      print "ERROR: No elastic tensor found"
    }
}

Hi Alex,
could you please confirm if you have implemented this change in the AMSET code as well? Or do we need to make any modifications before inserting elastic constant values in the settings.yaml file?

Hi @deepakgit2, no there have been no updates in the AMSET code. The user is responsible for inserting the elastic constants in the correct format.