abinit/tests/v2

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