.. _fileformats: ================== Input file formats ================== .. contents:: Table of contents :local: :backlinks: none :depth: 3 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. .. code-block:: python -- 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` .. code-block:: python 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`: .. code-block:: python -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`. .. code-block:: python 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`. .. code-block:: python 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 -------------------------------------------------------------------------------- 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 Al\ :sub:`3`\ Li L1\ :sub:`2`\ in eV/A\ :sup:`3`\ per atom: .. code-block:: python #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 Al\ :sub:`3`\ Li L1\ :sub:`2`\ in GPa: .. code-block:: python 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