[QE-users] vc-relax ibrav 6

[Fariba Islam]

Dear all,
I got the following results in the output. Do they look okay?  should I use
the new celldm(1) and celldm(3) directly in scf input? or do I need to
calculate it by some other means using crystal axes and CELL PARAMETER?  -
crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )
               a(2) = (   0.000000   1.000000   0.000000 )
               a(3) = (   0.000000   0.000000   1.964286 )
BFGS Geometry Optimization

     number of scf cycles    =   1
     number of bfgs steps    =   0

     enthalpy new            =   -5694.9126951126 Ry

     new trust radius        =       0.5000000000 bohr
ibrav =      6
 celldm(1) =     10.12194710
 celldm(3) =      1.94723123
CELL_PARAMETERS (alat= 10.58240000)
   0.956488802   0.000000000   0.000000000
   0.000000000   0.956488802   0.000000000
   0.000000000   0.000000000   1.862504862
ATOMIC_POSITIONS (alat)
Cu            0.0000000000        0.0000000000       -0.0013675227
Cu            0.0000000000        0.4782444009        0.2367345160
Cu            0.4782444009        0.4782444009        0.4741523151
Cu            0.4782444009        0.0000000000        0.7118457074
In            0.4782444009        0.4782444009       -0.0022501843
In            0.0000000000        0.4782444009        0.7125062965
In            0.0000000000        0.0000000000        0.4746059747
In            0.4782444009        0.0000000000        0.2364258874
Se            0.2134131003        0.2388543886        0.1170506619
Se            0.2392950068        0.6918023974        0.3549109813
Se            0.2389864848        0.7424134529        0.8320764584
Se            0.2647609459        0.2391141594        0.5932804303
Se            0.7430757015        0.7176344131        0.1170506619
Se            0.7171937949        0.2646864043        0.3549109813
Se            0.7175023169        0.2140753489        0.8320764584
Se            0.6917278558        0.7173746423        0.5932804303

for input code-
&control
    calculation = 'vc-relax'
     restart_mode = 'from_scratch' ,
                      outdir = './tmp/' ,
                   pseudo_dir = '../pseudo/',
                      prefix = 'c_rel' ,
    etot_conv_thr = 1e-5
    forc_conv_thr = 1e-4
/
&system
    ibrav = 6,
    celldm(1) = 10.5824,
    celldm(3) = 1.96428571429,
    nat = 16,
    ntyp = 3,

    ecutwfc=30
/
&electrons
    conv_thr=1e-7
/
&ions
/
&cell
    cell_dofree='ibrav'
/
ATOMIC_SPECIES
   Cu    63.546  Cu.pbe-dn-kjpaw_psl.1.0.0.UPF
   In    114.818 In.pbe-dn-kjpaw_psl.1.0.0.UPF
   Se    78.96   Se.pbe-dn-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS (alat)
   Cu      0.000000000    0.000000000    0.000000000
   Cu      0.000000000    0.500000000    0.250000000
   Cu      0.500000000    0.500000000    0.500000000
   Cu      0.500000000    0.000000000    0.750000000
   In      0.500000000    0.500000000    0.000000000
   In      0.000000000    0.500000000    0.750000000
   In      0.000000000    0.000000000    0.500000000
   In      0.500000000    0.000000000    0.250000000
   Se      0.224000000    0.250000000    0.125000000
   Se      0.250000000    0.724000000    0.375000000
   Se      0.250000000    0.776000000    0.875000000
   Se      0.276000000    0.250000000    0.625000000
   Se      0.776000000    0.750000000    0.125000000
   Se      0.750000000    0.276000000    0.375000000
   Se      0.750000000    0.224000000    0.875000000
   Se      0.724000000    0.750000000    0.625000000

K_POINTS (automatic)
  4 4 4 0 0 0
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200830/fb167e67/attachment.html>