[Pw_forum] vc relax for high pressure work

[Raj kamal]

dear QE experts
i am working on high pressure work on carbon based materials. here i
started to do calculation on graphite at 20GPA . but i didnt get any
structural change .below i attached my inputs ....please help in this
regard...and  mention whether my inputs are correct. thanks in advance.

 &CONTROL
                 calculation = 'vc-relax' ,
                      outdir = '/home/kathirvel/espresso/tmp/' ,
                  pseudo_dir = '/home/kathirvel/espresso/pseudo/' ,
                      prefix = 'listopurVClo' ,
               etot_conv_thr = 1.0D-3,
               forc_conv_thr = 1.0D-2 ,
                      tprnfor=.TRUE.
 /
 &SYSTEM
                  ibrav  = 4,
                       A = 9.84697,
                       B = 9.84697,
                       C = 7.30037,
                   cosBC = 0,
                   cosAC = 0,
                   cosAB = -0.5,
                    nat  = 64,
                   ntyp  = 1,
                ecutwfc  =30.0 ,
             exxdiv_treatment  = 'gygi-baldereschi' ,
              occupations='smearing',
                 smearing='mv',
                  degauss=0.01,
 /
 &ELECTRONS
                 mixing_mode  = 'TF' ,
                 mixing_beta  = 0.7,
             diagonalization  = 'david' ,
                     conv_thr = 1.0e-6,
                   mixing_ndim=10,
/
&IONS
ion_dynamics = 'damp',
  /
&CELL
cell_dynamics = 'damp-w',
press=200.D0
press_conv_thr=0.5D0
cell_dofree = 'all'
/
ATOMIC_SPECIES
    C   12.01070  C.pbe-rrkjus.UPF
ATOMIC_POSITIONS angstrom
 C   0.00000   0.00000   0.00000
 C  -0.00001   1.42129   0.00000
 C   0.00000   0.00000   3.65019
 C   1.23089   0.71064   3.65019
 C  -1.23088   2.13195   0.00000
 C  -1.23089   3.55322   0.00000
 C  -1.23086   2.13193   3.65019
 C   0.00001   2.84257   3.65019
 C  -2.46174   4.26387   0.00000
 C  -2.46177   5.68516   0.00000
 C  -2.46174   4.26387   3.65019
 C  -1.23087   4.97450   3.65019
 C  -3.69261   6.39579   0.00000
 C  -3.69263   7.81709   0.00000
 C  -3.69262   6.39580   3.65019
 C  -2.46174   7.10643   3.65019
 C   2.46176  -0.00000   0.00000
 C   2.46173   1.42129   0.00000
 C   2.46173  -0.00000   3.65019
 C   3.69263   0.71065   3.65019
 C   1.23088   2.13195   0.00000
 C   1.23087   3.55322   0.00000
 C   1.23086   2.13193   3.65019
 C   2.46176   2.84257   3.65019
 C   0.00000   4.26388   0.00000
 C  -0.00001   5.68516   0.00000
 C   0.00000   4.26387   3.65019
 C   1.23089   4.97450   3.65019
 C  -1.23086   6.39580   0.00000
 C  -1.23089   7.81710   0.00000
 C  -1.23087   6.39579   3.65019
 C   0.00001   7.10644   3.65019
 C   4.92349  -0.00001   0.00000
 C   4.92348   1.42130   0.00000
 C   4.92349  -0.00001   3.65019
 C   6.15436   0.71065   3.65019
 C   3.69262   2.13194   0.00000
 C   3.69261   3.55323   0.00000
 C   3.69261   2.13193   3.65019
 C   4.92350   2.84257   3.65019
 C   2.46174   4.26387   0.00000
 C   2.46175   5.68516   0.00000
 C   2.46174   4.26387   3.65019
 C   3.69263   4.97450   3.65019
 C   1.23086   6.39580   0.00000
 C   1.23087   7.81710   0.00000
 C   1.23087   6.39579   3.65019
 C   2.46176   7.10643   3.65019
 C   7.38522  -0.00000   0.00000
 C   7.38522   1.42129   0.00000
 C   7.38524  -0.00000   3.65019
 C   8.61611   0.71064   3.65019
 C   6.15436   2.13194   0.00000
 C   6.15434   3.55323   0.00000
 C   6.15436   2.13193   3.65019
 C   7.38523   2.84257   3.65019
 C   4.92349   4.26386   0.00000
 C   4.92348   5.68517   0.00000
 C   4.92349   4.26387   3.65019
 C   6.15436   4.97450   3.65019
 C   3.69261   6.39579   0.00000
 C   3.69261   7.81709   0.00000
 C   3.69262   6.39580   3.65019
 C   4.92350   7.10643   3.65019
K_POINTS automatic
5 5 5  0 0 0


-- 
*Best regards,*
*Rajkamal.A.*
*Research Scholar,(SRM UNIV).*
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