[Pw_forum] Regarding the structural relaxation

[Mr. Sushant Kumar Behera]

Dear users and experts,

I want to have a scan on the structure of graphene sheet (1*1*1) during
the relaxation process. I want to plot the structural change during the
simulation with any value of ecutoff and rhocutoff. I did not find idea
how to execute it at different time period. Is there any .xyz file or
.cube file is generated to visualize it using visualizing softwares or how
people can show the structural change w.r.t different energy cutoff value.
I am attaching my input file for graphene sheet here.

************************************************************
                 INPUT FILE FOR GRAPHENE SHEET
************************************************************
&CONTROL
    title = 'Graphene',
    calculation = 'relax',
    restart_mode = 'from_scratch',
    outdir = '.',
    pseudo_dir = '.',
    prefix = 'graphene',
    disk_io = 'default',
    verbosity = 'default',
    etot_conv_thr=1.0D-7,
    forc_conv_thr=1.0D-4,
    nstep=1000,
/
&SYSTEM
    ibrav = 4,
    nat = 50,
    celldm(1)=23.489294,
    celldm(3)=1.206758,
    ntyp = 1,
    ecutwfc = 50,
    ecutrho = 400,
    starting_magnetization(1)=0.0,
    nspin=1,
    occupations='smearing',
    degauss=0.001,
    smearing='mv',
    nbnd=480,
/
&ELECTRONS
   electron_maxstep = 1000
   conv_thr = 1.0D-8
   mixing_mode = 'plain'
   mixing_beta = 0.6
   mixing_ndim = 15
   diagonalization = 'david'
/
&IONS
   ion_dynamics = 'bfgs'
/
&CELL
   cell_dynamics = 'bfgs'
/
ATOMIC_SPECIES
   C   12.0107   C.rel-pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal
  C  -0.0035332843482924   0.1851606795737290   0.0007869079000000
  C   0.0634271391536306   0.1185672123378320   0.0007985082000000
  C   0.1972118104100160   0.1853479022359610   0.0008411762000000
  C   0.2640546796835970   0.1183863082006620   0.0009013451000000
  C   0.3969086810996360   0.1847817800592880   0.0009532216000000
  C   0.5956703644545790   0.1847899234385230   0.0009535323000000
  C   0.6620952820613830   0.1183858687084460   0.0008990575000000
  C   0.7959137330003590   0.1853435760570340   0.0008381939000000
  C   0.8629092298955131   0.1185585471602930   0.0007960819000000
  C  -0.0035150546870443   0.3851557202317041   0.0007940836000000
  C   0.0631838589318034   0.3186049498829150   0.0007792434000000
  C   0.1964457156160120   0.3851562851338740   0.0007933639000000
  C   0.2632838872396650   0.3184362406096610   0.0008320941000000
  C   0.3962746887700520   0.3844348851829029   0.0008478821000000
  C   0.4633829529931270   0.3177351000329150   0.0009047888000000
  C   0.5966074788692490   0.3854315630482320   0.0008457238000000
  C   0.6621190897524240   0.3177365375096750   0.0009084184000000
  C   0.7959398316409772   0.3844368174251561   0.0008509560000000
  C   0.8629199294456980   0.3184362167353211   0.0008339366000000
  C  -0.0035338673838872   0.5851396932290081   0.0008066546000000
  C   0.0631828018860480   0.5185244995082190   0.0007939395000000
  C   0.1964417765107390   0.5851050828686231   0.0008011519000000
  C   0.2631050290407810   0.5185229929166390   0.0007907967000000
  C   0.3964498615623250   0.5851408711536121   0.0008013268000000
  C   0.4631600273382970   0.5183053159798940   0.0008129827000000
  C   0.5962440563130300   0.5850417316123839   0.0007996048000000
  C   0.6630008615229410   0.5182306760627760   0.0008043849000000
  C   0.7965775260836450   0.5850387078390509   0.0008039151000000
  C   0.8629155401533460   0.5183093186011401   0.0008193526000000
  C  -0.0033916823133423   0.7850662361778210   0.0007997306000000
  C   0.0634101234250425   0.7187980286682670   0.0008217964000000
  C   0.1971891482432570   0.7856552562612531   0.0008570577000000
  C   0.2632663498936130   0.7187701364726640   0.0008505618000000
  C   0.3962428547644810   0.7856593672924379   0.0008523345000000
  C   0.4631548736327530   0.7187974024545640   0.0008142026000000
  C   0.5962365218114650   0.7850664959157701   0.0007908983000000
  C   0.6630323786577090   0.7185060088037540   0.0007742824000000
  C   0.7964705953600870   0.7851503463114868   0.0007759114000000
  C   0.8632460667289600   0.7185087677298430   0.0007795964000000
  C  -0.0034053781659958   0.9853764016728360   0.0007854744000000
  C   0.0635533974119052   0.9187469611954919   0.0008003277000000
  C   0.1962427491566600   0.9850440103004491   0.0008482846000000
  C   0.2640035494748090   0.9195524304057730   0.0009266913000000
  C   0.3968289999039731   0.9858822472737551   0.0009841481000000
  C   0.4633106954544801   0.9195552131133050   0.0009214067000000
  C   0.5965808827582050   0.9850424408181000   0.0008394477000000
  C   0.6629579286767470   0.9187453484234860   0.0007918820000000
  C   0.7965538253125150   0.9853722213410399   0.0007802641000000
  C   0.8632342863818040   0.9186931763034320   0.0007636222000000
  C   0.4631246241068560   0.1185000696135500   0.0009700199000000
K_POINTS {automatic}
4 4 1 0 0 0
********************************************************************
    END OF FILE
********************************************************************

It is My pleasure to get suggestions from experts or users. Thanking you
in advance.

With regards

Sushant K Behera
Depat. of Physics
Tezpur University
India


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