While calculating Phonon calculation using dfpt method I am having following trouble. Kindly take a look.
for SCF calculation.
`info.calculationType = 'self-consistent'
info.savepath = 'results/HfN_scf';
atom.element = [1, 1, 1, 1, 2, 2, 2, 2]
atom.fracxyz = [0.0 0.0 0.0
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
0.5 0.0 0.0
0.5 0.5 0.5
0.0 0.0 0.5
0.0 0.5 0.0];
domain.latvec = 4.54[1 0 0; 0 1 0; 0 0 1];
domain.lowres = 0.3;
element(1).species='Hf'
element.path = './Hf_TM_LDA.mat'
element(2).species='N'
element(2).path = './N_TM_LDA.mat'
units.length = 'a'
diffop.method = 'fft';
functional.libxc = true
functional.list = {'XC_LDA_X','XC_LDA_C_PW'};
kpoint.sampling = 'gauss'
kpoint.gridn = [5,5,5]
kpoint.sigma = 0.025 % advised for dfpt
mixing.tol = 1e-8[1 1] % advised for dfpt
option.saveWavefunction = 1 % required for dfpt
diffop.method = 'fft' % required for dfpt
domain.fourierInit = false % required for dfpt`
For Phonon Calculation
info.calculationType = 'dfpt-phonon'
info.savepath = './results/HfN_phonon'
rho.in = './results/HfN_scf.mat'
psi.in = './results/HfN_scf.h5'
mixing.tol = 1e-5*[1 1] % advised for dfpt
option.saveWavefunction = 0
option.savePotential = 1
symmetry.spacesymmetry = 0
symmetry.pointsymmetry = 0
symmetry.timereversal = 1
