Input file formats
Table of contents
Folder structure
The input files must be located in the same folder of a given compound and that folder have to be ideally be named by the formula followed by the space group, for example for Al2O3 R3c the folder name would be Al2O3_R3c. There is also a naming rule for the input files. SUMMARY.fcc contains the output total energies for the NVT calculations. CONTCAR.5 contain the cell coordinates and basis vectors of the crystal structure. OUTCAR.eps is the output of the calculations of the elastic properties and have the Elastic moduli tensor. ‘DOSCAR.EvV.x’ are a set of files containing the electronic DOS, and are outputs of the NVT calculations.
-- Al_fcc
\
|-- CONTCAR.5
|-- DOSCAR.EvE.0.01
|-- DOSCAR.EvE.0.02
|-- DOSCAR.EvE.0.03
|-- DOSCAR.EvE.0.04
|-- DOSCAR.EvE.0.05
|-- DOSCAR.EvE.-0.00
|-- DOSCAR.EvE.-0.01
|-- DOSCAR.EvE.-0.02
|-- DOSCAR.EvE.-0.03
|-- DOSCAR.EvE.-0.04
|-- DOSCAR.EvE.-0.05
|-- OUTCAR.eps
|-- SUMMARY.fcc
NPT calculations
CONTCAR.5
Al4
1.00000000000000
4.0396918604376202 0.0000000000000000 0.0000000000000000
0.0000000000000000 4.0396918604376202 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.0396918604376202
Al
4
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
NVT calculations
SUMMARY.fcc:
-0.10 1 F= -.12910797E+02 E0= -.12906918E+02 d E =-.775954E-02 mag= -0.0007
-0.09 1 F= -.13370262E+02 E0= -.13366237E+02 d E =-.804932E-02 mag= -0.0011
-0.08 1 F= -.13758391E+02 E0= -.13754102E+02 d E =-.857638E-02 mag= -0.0010
-0.07 1 F= -.14083100E+02 E0= -.14078383E+02 d E =-.943565E-02 mag= -0.0003
-0.06 1 F= -.14349565E+02 E0= -.14344316E+02 d E =-.104987E-01 mag= 0.0009
-0.05 1 F= -.14563748E+02 E0= -.14558028E+02 d E =-.114391E-01 mag= 0.0019
-0.04 1 F= -.14729909E+02 E0= -.14723867E+02 d E =-.120830E-01 mag= 0.0026
-0.03 1 F= -.14853318E+02 E0= -.14847102E+02 d E =-.124328E-01 mag= 0.0029
-0.02 1 F= -.14936018E+02 E0= -.14929721E+02 d E =-.125950E-01 mag= 0.0028
-0.01 1 F= -.14983118E+02 E0= -.14976823E+02 d E =-.125893E-01 mag= 0.0022
-0.00 1 F= -.14997956E+02 E0= -.14991733E+02 d E =-.124452E-01 mag= 0.0010
0.01 1 F= -.14984456E+02 E0= -.14978268E+02 d E =-.123746E-01 mag= -0.0002
0.02 1 F= -.14945044E+02 E0= -.14938772E+02 d E =-.125429E-01 mag= -0.0007
0.03 1 F= -.14882846E+02 E0= -.14876412E+02 d E =-.128695E-01 mag= -0.0007
0.04 1 F= -.14799945E+02 E0= -.14793346E+02 d E =-.131984E-01 mag= -0.0006
0.05 1 F= -.14698295E+02 E0= -.14691567E+02 d E =-.134551E-01 mag= -0.0005
0.06 1 F= -.14581670E+02 E0= -.14574842E+02 d E =-.136561E-01 mag= -0.0004
0.07 1 F= -.14451232E+02 E0= -.14444380E+02 d E =-.137049E-01 mag= -0.0006
0.08 1 F= -.14310295E+02 E0= -.14303519E+02 d E =-.135523E-01 mag= -0.0012
0.09 1 F= -.14158570E+02 E0= -.14151879E+02 d E =-.133818E-01 mag= -0.0015
0.10 1 F= -.13997863E+02 E0= -.13991236E+02 d E =-.132555E-01 mag= -0.0016
Extract of DOCAR.EvV.-0.01.
4 4 1 0
0.1599154E+02 0.3999295E-09 0.3999295E-09 0.3999295E-09 0.5000000E-15
1.00000000000000E-004
CAR
unknown system
20.23257380 -4.13078501 301 8.31659488 1.00000000
-4.131 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-4.050 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.968 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.887 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.806 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.725 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.644 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.562 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.481 0.5925E-06 0.5691E-06 0.4812E-07 0.4622E-07
.
.
.
19.339 0.3717E-02 0.3257E-02 0.1200E+02 0.1200E+02
19.420 0.6633E-03 0.5821E-03 0.1200E+02 0.1200E+02
19.502 0.9200E-04 0.9769E-04 0.1200E+02 0.1200E+02
19.583 0.0000E+00 0.0000E+00 0.1200E+02 0.1200E+02
19.664 0.0000E+00 0.0000E+00 0.1200E+02 0.1200E+02
19.745 0.0000E+00 0.0000E+00 0.1200E+02 0.1200E+02
19.827 0.0000E+00 0.0000E+00 0.1200E+02 0.1200E+02
19.908 0.0000E+00 0.0000E+00 0.1200E+02 0.1200E+02
19.989 0.0000E+00 0.0000E+00 0.1200E+02 0.1200E+02
20.070 0.0000E+00 0.0000E+00 0.1200E+02 0.1200E+02
20.151 0.0000E+00 0.0000E+00 0.1200E+02 0.1200E+02
20.233 0.0000E+00 0.0000E+00 0.1200E+02 0.1200E+02
20.23257380 -4.13078501 301 8.31659488 1.00000000
-4.131 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-4.050 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.968 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.887 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.806 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.725 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.644 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.562 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.481 0.4086E-07 0.3921E-07 0.8085E-25 0.1185E-24 0.8085E-25 0.1185E-24 0.8085E-25 0.1185E-24 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.400 0.5808E-06 0.5573E-06 0.5778E-09 0.5548E-09 0.5778E-09 0.5548E-09 0.5778E-09 0.5548E-09 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.319 0.4242E-05 0.4071E-05 0.7578E-08 0.7277E-08 0.7578E-08 0.7277E-08 0.7578E-08 0.7277E-08 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
.
.
.
18.852 0.9848E-05 0.1001E-04 0.7738E-04 0.7627E-04 0.7738E-04 0.7627E-04 0.7738E-04 0.7627E-04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
18.933 0.2834E-04 0.3565E-04 0.2534E-03 0.2897E-03 0.2534E-03 0.2897E-03 0.2534E-03 0.2897E-03 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
19.014 0.7157E-04 0.9188E-04 0.7132E-03 0.7921E-03 0.7132E-03 0.7921E-03 0.7132E-03 0.7921E-03 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
19.096 0.7540E-04 0.9274E-04 0.1027E-02 0.9899E-03 0.1027E-02 0.9899E-03 0.1027E-02 0.9899E-03 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
19.177 0.3376E-04 0.3686E-04 0.7680E-03 0.6530E-03 0.7680E-03 0.6530E-03 0.7680E-03 0.6530E-03 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
19.258 0.8935E-05 0.8866E-05 0.2940E-03 0.2522E-03 0.2940E-03 0.2522E-03 0.2940E-03 0.2522E-03 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
19.339 0.1897E-05 0.1825E-05 0.7109E-04 0.6212E-04 0.7109E-04 0.6212E-04 0.7109E-04 0.6212E-04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
19.420 0.1630E-06 0.1508E-06 0.1297E-04 0.1138E-04 0.1297E-04 0.1138E-04 0.1297E-04 0.1138E-04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
19.502 0.6965E-11 0.2036E-11 0.1834E-05 0.1949E-05 0.1834E-05 0.1949E-05 0.1834E-05 0.1949E-05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
19.583 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
19.664 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
19.745 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
19.827 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
19.908 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
19.989 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
20.070 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
20.151 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
20.233 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
20.23257380 -4.13078501 301 8.31659488 1.00000000
-4.131 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-4.050 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.968 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.887 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.806 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.725 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.644 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.562 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.481 0.4086E-07 0.3921E-07 0.8085E-25 0.1185E-24 0.8085E-25 0.1185E-24 0.8085E-25 0.1185E-24 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-3.400 0.5808E-06 0.5573E-06 0.5778E-09 0.5548E-09 0.5778E-09 0.5548E-09 0.5778E-09 0.5548E-09 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
.
.
.
19.502 0.6965E-11 0.2036E-11 0.1834E-05 0.1949E-05 0.1834E-05 0.1949E-05 0.1834E-05 0.1949E-05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
19.583 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
19.664 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
19.745 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
19.827 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
19.908 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
19.989 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
20.070 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
20.151 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
20.233 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
Elastic properties calculations
Extract of OUTCAR.eps.
ELASTIC MODULI CONTR FROM IONIC RELAXATION (kBar)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
XX 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
YY 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
ZZ 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000
XY 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000
YZ 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
ZX -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000
--------------------------------------------------------------------------------
TOTAL ELASTIC MODULI (kBar)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
XX 4520 1500 1070 200.0000 -0.0000 0.0000
YY 1500 4520 1070 -200.0000 -0.0000 0.0000
ZZ 1070 1070 4540 -0.0000 0.0000 0.0000
XY 200 -200 -0 1320 -0.0000 -0.0000
YZ -0 -0 0 -0 1320 200
ZX 0 0 0 -0 200 1510
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Direct inputs
Instead of files, the input data can be entered directly as numpy.arrays or, in the case if the GUI, as plain text. For example, the energy curve for Al3Li L12in eV/A3per atom:
#V E
1.188839e+01 -2.971644e+00
1.228909e+01 -3.061733e+00
1.269870e+01 -3.138113e+00
1.311730e+01 -3.202274e+00
1.354501e+01 -3.255126e+00
1.398191e+01 -3.297945e+00
1.442811e+01 -3.331133e+00
1.488370e+01 -3.355852e+00
1.534878e+01 -3.372588e+00
1.582345e+01 -3.382024e+00
1.630781e+01 -3.384997e+00
1.680195e+01 -3.382070e+00
1.730598e+01 -3.373913e+00
1.781999e+01 -3.360960e+00
1.834407e+01 -3.343770e+00
1.887833e+01 -3.322563e+00
1.942286e+01 -3.298003e+00
1.997777e+01 -3.270464e+00
2.054315e+01 -3.240472e+00
2.111909e+01 -3.208295e+00
2.170570e+01 -3.174068e+00
The elastic constants for Al3Li L12in GPa:
122.26 35.00 35.00 -0.00 0.00 0.00
35.00 122.22 34.95 -0.00 0.00 -0.00
35.00 34.95 122.22 0.00 0.00 0.00
-0.00 -0.00 0.00 41.47 0.00 0.00
0.00 0.00 0.00 0.00 41.39 0.00
0.00 -0.00 0.00 0.00 0.00 41.47