[Pw_forum] problems computing cholesky

邵德喜 dxshaoily at gmail.com
Fri Oct 23 11:31:07 CEST 2015


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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