Are you using tab instead of space in your atomic positions? Please double check it.
On Sep 1, 2017 5:15 PM, "Lance Kavalsky" <[email protected]> wrote: > 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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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