sbohloul Thanks for responding. I am using R2016a MATLAB. It works fine for other default examples. The above mentioned problems are exceptions however I am mentioning the file below in order(default from manual) . kindly take a look.
1-metal-phonon
2-Black phosphorus- phonon Finite displacement method,
3- Cr trimer Non-linear calculation
info.calculationType = 'dfpt-phonon'
info.savepath = './results/al_real_phonon'
rho.in = './results/al_real_scf.mat'
psi.in = './results/al_real_scf.h5'
mixing.tol = 1e-5*[1 1] % advised for dfpt
option.saveWavefunction = 0
symmetry.spacesymmetry = 1
symmetry.pointsymmetry = 1
symmetry.timereversal = 1
dfpt.qpointGridn = [1,1,1]
========================================================
info.calculationType = 'phonon'
info.savepath = 'results/bp_real_disp'
atom.element = ones(4,1)
atom.xyz = [0.0 0.053831313 4.704675810
1.660810589 1.549175746 4.704675810
1.660810589 2.343841383 2.572460227
0.0 3.839185675 2.572460227]
domain.latvec = [3.3216214769 0.0 0.0 0.0 4.5800202998 0.0 0.0 0.0 10.0]
domain.lowres = 0.4
units.length = 'a'
element(1).species = 'P'
element(1).path = './P_TM_LDA.mat'
ph.supercellDimension = [4 4 1]
ph.dr = 0.4
ph.mode = 'displacement'
============================================================
info.calculationType = 'self-consistent'
info.savepath = './results/cr3';
element(1).species = 'Cr';
element(1).path = './Cr_TM_LDA.mat';
atom.xyz = 4.743 * ...
[-0.5 0.0 0.0
0.0 0.0 sqrt(3)/2
0.5 0.0 0.0];
atom.element = [1 1 1];
domain.latvec = diag([20 20 20]);
option.centerMolecule = true;
domain.lowres = 0.25;
functional.libxc = 1;
functional.list = {'XC_LDA_X','XC_GGA_C_PW'};
mixing.type = 'density';
mixing.tol = [1e-4,1e-4];
spin.type = 'non-collinear';
atom.magmomd = [5 90 179.9
5 45 0.1
5 135 0.1];
=============================================================
