[Pw_forum] Convergence of LaCoO3

[Amita Sihag]

Dear all
I am trying to relax the supercell of system LaCoO3(2*2*1) .The job was
running for 6 days and it has reached up to 700 electronic steps.Still i am
not getting any results.Why is it not converged.Please suggest the
necessary. This is my input file

&CONTROL
                       title = 'LaCoO3' ,
                      prefix = 'LaCoO3'
                 calculation = 'vc-relax' ,
                 max_seconds = 1.0d+7 ,
                  wf_collect = .TRUE. ,
                restart_mode = 'restart'
                      outdir =
'/home/SSM_grp/amitasihag/LaCoO3/221/doping/SrPt_mag/out' ,
                  pseudo_dir = './' ,
/
&SYSTEM
                       ibrav = 0,
                    celldm(1)= 1.89 ,
                         nat = 40,
                        ntyp = 5 ,
                    noncolin = .true. ,
   starting_magnetization(1) = 1.5 ,
   starting_magnetization(2) = 1.5 ,
   starting_magnetization(3) = 1.0 ,
   starting_magnetization(4) = 1.5 ,
   starting_magnetization(5) = 1.5 ,
                     ecutwfc = 30 ,
                     ecutrho = 300 ,
                 occupations = 'fixed'
/
&ELECTRONS
            electron_maxstep = 1500 ,
                    conv_thr = 1.0d-4 ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.2 ,
             diagonalization = 'david' ,

/
&IONS
/
&CELL
/
CELL_PARAMETERS alat
   10.7399997711   0.0000000000   0.0000000000
    5.2412480519   9.3742687151   0.0000000000
    2.6206240259   1.5372037335   4.4278926328

ATOMIC_SPECIES
   Sr   87.62  Sr.pbe-nsp-van.UPF
   Pt   195.08 Pt.pbe-n-van.UPF
   La   138.91 La.pbe-nsp-van.UPF
   Co   58.933 Co.pbe-sp-van.UPF
   O    15.999 O.pbe-van_ak.UPF

ATOMIC_POSITIONS alat
Sr   2.652812105   1.556084500   1.106973092
Pt   7.990623911   4.687134358   0.000000000
La   5.273436131   6.243218857   1.106973092
La   8.022811831   1.556084500   1.106973092
La  10.643435857   6.243218857   1.106973092
La   7.958435953   4.668253568   3.320919475
La  10.579059979   9.355387926   3.320919475
La  13.328435839   4.668253568   3.320919475
La  15.949059865   9.355387926   3.320919475
Co   0.000000000   0.000000000   0.000000000
Co   2.620624026   4.687134358   0.000000000
Co   5.369999886   0.000000000   0.000000000
Co   5.305624211   3.112169000   2.213946184
Co   7.926248237   7.799303357   2.213946184
Co  10.675623776   3.112169000   2.213946184
Co  13.296247802   7.799303357   2.213946184
O    7.414334322   5.595837165   3.320919475
O   10.034958348  10.282971523   3.320919475
O   12.784333887   5.595837165   3.320919475
O   15.404957913  10.282971523   3.320919475
O    3.196913420   0.628500623   1.106973092
O    5.817537290   5.315634702   1.106973092
O    8.566913626   0.628500623   1.106973092
O   11.187537496   5.315634702   1.106973092
O    7.958435953   4.044882307   4.197199414
O   10.579059823   8.732016385   4.197199414
O   13.328435839   4.044882307   4.197199414
O   15.949059708   8.732016385   4.197199414
O    2.652812135   2.179455779   0.230693202
O    5.273436317   6.866590416   0.230693202
O    8.022811860   2.179455779   0.230693202
O   10.643436042   6.866590416   0.230693202
O    8.502537428   4.364040954   2.444639535
O   11.123161454   9.051175311   2.444639535
O   13.872537634   4.364040954   2.444639535
O   16.493161660   9.051175311   2.444639535
O    2.108710530   1.860297068   1.983253098
O    4.729334595   6.547431495   1.983253098
O    7.478710676   1.860297068   1.983253098
O   10.099334741   6.547431495   1.983253098

K_POINTS automatic
2 2 4  0 0 0

Thank you
Amita
Department Of Chemistry
Indian Institute of Technology Gandhinagar
Gujrat (India)
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20161010/1095cf57/attachment.html>