Dear everyone:
I'm sorry to disturb but I'm now confused for problems computing cholesky
when I do vc calculation with QE.
The CRASH file is as following:
" task # 16
from cdiaghg : error # 185
problems computing cholesky"
Then I also find that if I decrease the value of " ecutwfc" to 70, vc
calculation with QE can be executed successfully.
Any guidence and comments will be appreciated.
【The input is just as the following 】
&CONTROL
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
prefix = 'Na3Bi_1' ,
outdir =
'/fs08/home/js_dxshao/qe_work/qe_script_from_pclu/Na3Bi/I4-mmm/tmp' ,
pseudo_dir =
'/fs08/home/js_dxshao/qe_work/qe_script_from_pclu/Na3Bi/I4-mmm' ,
etot_conv_thr = 1.0E-5 ,
forc_conv_thr = 1.0E-4 ,
/
&SYSTEM
ibrav = 0 ,
nat = 8 ,
ntyp = 2 ,
ecutwfc = 80 ,
ecutrho = 640 ,
occupations = 'smearing' ,
smearing = 'methfessel-paxton' ,
degauss = 0.05 ,
/
&ELECTRONS
conv_thr = 1.0E-8 ,
/
&IONS
/
&CELL
cell_dynamics = 'bfgs' ,
press = 1 ,
/
K_POINTS automatic
7 7 5 0 0 0
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