mirror of https://github.com/abinit/abinit.git
81 lines
4.0 KiB
Plaintext
81 lines
4.0 KiB
Plaintext
This directory, v2, contains tests which exercise parts
|
|
of the ABINIT package, especially those features acquired
|
|
during the development of the version 2.
|
|
|
|
Please, see the README file in the tests directory (above this one) to get help.
|
|
|
|
|
|
Tests 1 to 39 as well as 90 to 99 focus on RF features.
|
|
Tests 40 to 89 focus on GS features.
|
|
|
|
Tests 1 to 8 are simple tests of phonon frequency calculations,
|
|
reproducing results obtained by using the "old" RESPFN code.
|
|
Tests 9 and 11 are further simple tests, with a local psp and q/=0,
|
|
as well as partial occupation numbers
|
|
Test 12 is also a simple test with q/=0, BCC.
|
|
Tests 13 to 15 treat different DDBs for SiO2 thanks to MRGDDB and ANADDB,
|
|
reproducing results obtained by using the "old" versions of
|
|
these codes.
|
|
Tests 16 and 17 treat a Si DDB, and reproduce IFCs, phonon frequencies
|
|
zero-point contribution to Helmholtz energy and entropy at 298K,
|
|
as published in the paper by Rignanese et al, PRB53, 4488 (1996).
|
|
Tests 18 to 21 treat a BaTiO3 DDB, and reproduce the convergence
|
|
study with sampling of the Brillouin zone for q wavevectors,
|
|
as done in Ghosez et al, Ferroelectrics 206-207, 205 (1998),
|
|
as well as the analysis of IFCs in term of dipole-dipole
|
|
contributions and short-ranged contributions. Eigenvectors are also
|
|
analyzed.
|
|
Test 22 deal with a ZrO2 DDB.
|
|
Tests 23 to 24 reconstitute a BaTiO3 DDB for Gamma and X points,
|
|
and then produce the phonon frequencies at these points, that
|
|
can be compared with results of test 18.
|
|
Test 25 treats a PbZrO3 DDB.
|
|
Tests 26 to 29 compute phonon band structures for Al.
|
|
Tests 30, 31 and 32 show the complete procedure needed to generate
|
|
a phonon band structure, from the ground-state calculations to the
|
|
interpolation of dynamical matrices. In order to keep the CPU time
|
|
reasonable, the parameters (ecut, nkpt and sampling of q wavevectors)
|
|
are much too small.
|
|
Test 33 to 36 compute accurately the derivatives of the energy
|
|
for a H2 or Al2 molecule in a big box, and compare to finite-differences.
|
|
Test 37 compares the frequencies at two different q points, one in a position
|
|
of high symmetry, and one in a position of low symmetry.
|
|
Test 38 focuses on pseudopotentials with a non-linear core correction.
|
|
Test 39 FCC unit cell. Show how to use only the q Gamma point
|
|
to obtain symmetric IFCs using Anaddb.
|
|
|
|
Tests 40 to 89 are related to GS computations.
|
|
|
|
Tests 40 and 41 checks the interplay between GGA,
|
|
non-linear XC core correction, spin, forces and stresses.
|
|
Test 42 : TDDFT based on xOEP
|
|
Tests 43 and 44 check the k point generator and the input array angdeg
|
|
Tests 45 and 46 check SCF and numeric convergence in the metallic case
|
|
Test 47 checks the generation of charge densities for selected states
|
|
Test 48 and 49 check a modified Broyden algorithm (ionmov=3) and
|
|
the Verlet algorithm (ionmov=6 and 7)
|
|
Test 50 and 51 test metallic, spin-polarized, non-linear XC core
|
|
correction, GGA calculation of stress.
|
|
Test 52 to 55 checks the symmetry finder.
|
|
Test 56 tests a FHI pseudopotential with non-linear XC core correction
|
|
Test 57 checks the calculation of frequency dependent susceptibilities.
|
|
Test 58 test the mechanism for vacuum identification
|
|
Tests 59 to 60 checks the correctness of space group symbols to generate
|
|
conventional as well as primitive cells.
|
|
Tests 61 to 73 test the different sets of k points generated automatically
|
|
using prtkpt/=0.
|
|
Tests 74 and 75 : the effect of spin-orbit coupling
|
|
Test 76 : conversion of input wavefunctions
|
|
Test 77 to 80 : cut3d
|
|
Test 81 and 82 : Berry phase calculation of the polarization
|
|
Test 83 : FCC Ni ferromagnetic
|
|
Tests 84, 85 and 86 : again the effect of spin-orbit coupling
|
|
Tests 87 and 88 : Nose thermostat and Langevin dynamics.
|
|
|
|
Tests 90 and beyond are related to RF computations.
|
|
|
|
Tests 90 to 97 test carefully metallic RF of phonons: H, Li and Ni in
|
|
simple cubic structure, with double and quadruple supercells.
|
|
Test 98 present RF for insulator with non-zero ecutsm and dilatmx
|
|
Test 99 RF of Niobium, at a rather large wavelength
|