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