Hello,

I was trying to use the code for structural relaxation of calcium phosphate clusters but ran into some pseudopotential issues. downloaded all the pseudopotentials for Ca, P, and O from this site. However, when I run M-SPARC, MAT:AB throws up the following error that I am unable to understand:

Index exceeds matrix dimensions.

Error in readPseudopot (line 50)
		r = A(2,:)' ;

Error in initialization (line 28)
		S = readPseudopot(S, ityp, S.Atm(ityp).psdfname, S.Atm(ityp).typ);

Error in msparc (line 34)
S = initialization(fname);

Could you kindly let me know how to get past this issue? I would be highly grateful and it would really help me out.

Thanks and regards,
Shivang

great paper and code. Can you provide a step to step experiment configuration for ethanol basic molecule ?
like for example : from the input generation to 3D optimal positions of atoms

In eigSolver.m, a0(ks) = S.EigVal(1,ks); assumes that the eigenvalues are in sorted order. MATLAB may not return the eigenvalues in sorted order, even for a symmetric matrix.

Hi, could someone help me with this issue....I keep encountering this whenever I run my inpt file for structural relaxation of graphite.....

Error using cell_relax>Brent (line 302)
Root must be within the given range (x1, x2) in Brent's method

Error in cell_relax (line 28)
[optVol,S,~] = Brent(@volume_relax_fun, S, lower_bound, upper_bound, 1e-4, S.TOL_RELAX_CELL, S.max_relax_it);

Error in relax (line 41)
S = cell_relax(S);

Error in msparc (line 67)
S = relax(S);

INPT FILE......

#Test: Graphite
#LATVEC SCALE FINAL: 4.65028 4.65028 16.35160

LATVEC_SCALE: 4.7 4.7 16
LATVEC:
1.0000000000 0.0000000000 0.0000000000
-0.500000000 0.8660254037 0.0000000000
0.0000000000 0.0000000000 1.0000000000
MESH_SPACING: 0.3
FD_ORDER: 12
BC: P P P
EXCHANGE_CORRELATION: LDA_PZ
TOL_SCF: 1e-6

RELAX_FLAG: 2
RELAX_METHOD: LBFGS
RELAX_MAXDILAT: 1.1
RELAX_NITER: 10
PRINT_RELAXOUT: 1
PRINT_FORCES: 1
PRINT_ATOMS: 1
CALC_STRESS: 1

ION FILE.....

ATOM_TYPE: C # atom type
N_TYPE_ATOM: 4 # number of atoms of this type
PSEUDO_POT: C.psp8 # pseudopotential
COORD: # coordinates follows
0.000000000 2.713546236 4.000000000
2.349999765 1.356772997 12.000000000
0.000000000 0.000000000 4.000000000
0.000000000 0.000000000 12.000000000

For the pseudopotential I used the one provided in the package.....
Thanks in advance......