[QE-users] Problems Computing Cholesky

[arini kar]

Dear Quantum Espresso users,

I have been trying to relax a 2x2x1 supercell of hematite, constructed
using the relaxed structure of the rhombohedral unit cell of hematite,
doped with Ge. However, I encountered an error indicating 'Problems
Computing Cholesky'. I went through the previous discussions in the forum
on the aforementioned error and performed calculations using norm
conserving pseudo potentials. Yet, the problem persists and I again got the
same error. I request you to help me resolve the error. Please find the
crash and the input files below.

*CRASH*
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from  cdiaghg  : error #      1001
      problems computing cholesky
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

*INPUT FILE*

&CONTROL
                       title = 'fegeo' ,
                      prefix = 'fegeo'
                 calculation = 'relax' ,
                   verbosity = 'high' ,
                restart_mode = 'from_scratch'
                      outdir = './out' ,
                  pseudo_dir =
'/home/external/iitb/arinik/Arini/QE_pseudopotentials/SG15-oncv-3.2.3' ,
/
&SYSTEM
                       ibrav = 0 ,
                    celldm(1)= 1.89 ,
                         nat = 40 ,
                        ntyp = 4 ,
                        nbnd = 500 ,
   starting_magnetization(1) = 1.0 ,
   starting_magnetization(2) = -1.0 ,
   starting_magnetization(3) = 0.0 ,
   starting_magnetization(4) = 0.0 ,
                       nspin = 2 ,
                     ecutwfc = 40 ,
                     ecutrho = 200 ,
                 occupations = 'tetrahedra' ,
                  lda_plus_u = .true. ,
                Hubbard_U(1) = 5 ,
                Hubbard_U(2) = 5 ,
               Hubbard_J0(1) = 1 ,
               Hubbard_J0(2) = 1 ,

/
&ELECTRONS
            electron_maxstep = 500 ,
                    conv_thr = 1.0d-6 ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.7 ,
             diagonalization = 'david' ,
/
&IONS
/
&CELL
/
CELL_PARAMETERS alat
   10.7846764800   -0.0802836020   -0.0548879320
    6.0783103720    8.9089734280   -0.0548859320
    3.0391551860    1.5911639380    4.1606962580

ATOMIC_SPECIES
    Fe1  55.850   Fe_ONCV_PBE-1.0.UPF
    Fe2  55.850   Fe_ONCV_PBE-1.0.UPF
    O    15.999   O_ONCV_PBE-1.0.UPF
    Ge   72.640   Ge_ONCV_PBE-1.0.UPF

ATOMIC_POSITIONS alat
Fe2       4.1015462560    2.1473836790    1.4681070930
Ge        7.3691506280    3.8581427910    2.6377158040
Fe2       9.8372563340    5.1503387310    3.5211542080
Fe1       1.6334249960    0.8551939820    0.5846677530
O         6.6173654640    2.5999977720    3.9225126710
O         5.9068481670    5.0912449450    2.2636179370
O         7.5494458530    2.8183951610    0.9990497180
O         4.8532502650    3.4055205830    0.1832742960
O         5.5637907800    0.9142265600    1.8421748880
O         3.9211664090    3.1870986140    3.1067723750
Fe2       7.1407014420    6.6018703930    1.4406641270
Fe1      10.4083058140    8.3126295050    2.6102728380
Fe2      12.8764115200    9.6048254450    3.4937112420
Fe1       4.6725801820    5.3096806960    0.5572247870
O         9.6565206500    7.0544844860    3.8950697050
O         8.9460033530    9.5457316590    2.2361749710
O        10.5886010390    7.2728818750    0.9716067520
O         7.8924054510    7.8600072970    0.1558313300
O         8.6029459660    5.3687132740    1.8147319220
O         6.9603215950    7.6415853280    3.0793294090
Fe2       9.4938844980    2.1072418780    1.4406631270
Fe1      12.7614888700    3.8180009900    2.6102718380
Fe2      15.2295945760    5.1101969300    3.4937102420
Fe1       7.0257632380    0.8150521810    0.5572237870
O        12.0097037060    2.5598559710    3.8950687050
O        11.2991864090    5.0511031440    2.2361739710
O        12.9417840950    2.7782533600    0.9716057520
O        10.2455885070    3.3653787820    0.1558303300
O        10.9561290220    0.8740847590    1.8147309220
O         9.3135046510    3.1469568130    3.0793284090
Fe2      12.5330396840    6.5617285920    1.4132201610
Fe1      15.8006440560    8.2724877040    2.5828288720
Fe2      18.2687497620    9.5646836440    3.4662672760
Fe1      10.0649184240    5.2695388950    0.5297808210
O        15.0488588920    7.0143426850    3.8676257390
O        14.3383415950    9.5055898580    2.2087310050
O        15.9809392810    7.2327400740    0.9441627860
O        13.2847436930    7.8198654960    0.1283873640
O        13.9952842080    5.3285714730    1.7872879560
O        12.3526598370    7.6014435270    3.0518854430

K_POINTS automatic
3 3 5  0 0 0

Regards
Arini Kar
M.Sc.
IIT Bombay
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