Dear All,
When running VC-Relax on 2D MnO2 I am running into the previously discussed
error of:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (22):
problems computing cholesky
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>From my readings into this error through the archive it appears that the issue
>may arise from initial atomic positions but am unsure how to remedy this, or
>if this even the source of error, in this case.
I have been running in version 5.4.0, and the input file is below. Any advice
or guidance would be greatly appreciated.
Input file:
&control
disk_io = 'high',
calculation ='vc-relax',
restart_mode = 'from_scratch'
prefix = 'all',
outdir = './all',
Pseudo_dir = './'
nstep=250,
/
&system
ibrav=14,
A=2.78, B=2.78, C=4.412,
cosAB=-0.5,cosBC=0,cosAC=0,
nat=4, ntyp=2,
ecutwfc=37.0
ecutrho=250.0
occupations='smearing'
smearing='gaussian'
degauss=0.03
nspin=2,
lda_plus_u=.TRUE.
hubbard_U(1)= 3.9
starting_magnetization(1)=0.5
starting_magnetization(2)=-0.5
/
&electrons
mixing_mode='local-TF',
mixing_beta=0.4,
electron_maxstep=2000,
diagonalization = 'cg'
/
&ions
ion_dynamics = 'bfgs'
/
&cell
cell_factor=6.0,
/
ATOMIC_SPECIES
Mn 54.9380 Mn.pbe-spn-kjpaw_psl.0.3.1.upf
O 15.9994 O.pbe-n-kjpaw_psl.0.1.upf
ATOMIC_POSITIONS {angstrom}
Mn 1.463698094 2.529784343 0.000006382
Mn 2.923484801 0.001355102 1.898036230
O 0.003938199 1.686984261 0.949009435
O 1.463753969 0.844151693 2.847056902
K_POINTS automatic
13 13 3 1 1 1
Thanks,
Lance Kavalsky
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