[Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2

[Lance Kavalsky]

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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