[Pw_forum] Help with atomic relaxation (Issue with convergence)

[Guido Fratesi]

Have you checked the input is read correctly? Apparently, the number of 
atoms listed (31) does not correspond to "nat" (ii)
Guido

Il 01/23/2012 06:51 PM, Vikas Varshney ha scritto:
> &CONTROL
>                   calculation = 'relax' ,
>                  restart_mode = 'from_scratch' ,
>                    wf_collect = .true. ,
>                        outdir = './' ,
>                    pseudo_dir = '/lustre/app2/espresso/pseudo/' ,
>                       disk_io = 'default' ,
>                     verbosity = 'high' ,
>   /
> &SYSTEM
>                         ibrav = 0,
>                      celldm(1)=   9.050787,
>                           nat = 34,
>                          ntyp = 3,
>                       ecutwfc = 55 ,
>                       ecutrho = 550 ,
>                   occupations = 'smearing' ,
>                       degauss = 0.01 ,
>                      smearing = 'methfessel-paxton' ,
>                  nosym   = .true. ,
>                  nosym_evc = .true. ,
>   /
> &ELECTRONS
>                      conv_thr = 1.0D-4 ,
>               diagonalization = 'david' ,
>                   mixing_mode = 'local-TF' ,
>                   mixing_beta = 0.1 ,
>          electron_maxstep = 500 ,
>   /
> &IONS
>                  ion_dynamics = 'bfgs' ,
>                 ion_positions = 'from_input' ,
>   /
> CELL_PARAMETERS hexagonal
>       1.000000000    0.000000000    0.000000000
>       0.500000000    0.866025000    0.000000000
>       0.000000000    0.000000000    10.824313000
> ATOMIC_SPECIES
>      O   15.99940  O.pbe-van_ak.UPF
>     Al   26.98154  Al.pbe-n-van.UPF
>     Ni   58.69340  Ni.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS angstrom
> O        1.473346033   0.017326072   3.218609176
> O        3.863581042   1.378379317   7.574956508
> O        1.513480866   2.829876285  11.933514340
> O       -0.751677351   1.267293591   3.218609163
> O        1.663968734   2.656771683   7.574956486
> O       -0.812749430   4.043578468  11.933514157
> O        1.673065193   2.863185205   3.218609361
> O        1.656654190   0.112656124   7.574956554
> O       -0.700731568   1.422153909  11.933514350
> O        3.298048338   0.005706615   9.773211485
> O        0.927961928   1.382600916   1.089494747    0   0   0
> O       -1.464820834   2.766734881   5.396064047
> O       -1.653964847   2.853342545   9.773211296
> O        3.128121670   0.112338146   1.089494747    0   0   0
> O        0.731082457   1.495864856   5.396064158
> Al      -0.000000812   0.000001493   4.556157709
> Al       2.394734647   1.382602298   8.876166342
> Al       0.000000000   2.765201880   0.243870515    0   0   0
> Al       0.000000000   0.000000000   1.935118618    0   0   0
> Al       2.394734540   1.382602230   6.225550857
> Al      -0.000000007   2.765202952  10.790402310
> Al      -0.000000362   0.000002278   8.430662634
> Al       2.394735475   1.382602563  12.021576409
> Al      -0.000000581   2.765202130   4.047340256
> Al       0.000000075   0.000002190  11.054412333
> Al       2.394734840   1.382601177   2.258435418
> Al      -0.000000323   2.765202460   6.730673987
>    Ni      -0.016734       -0.025515       15.297379
>    Ni       1.180634       -2.099417       15.297379
>    Ni      -1.214101       -2.099417       15.297379
>    Ni      -2.411469       -0.025515       15.297379
> K_POINTS automatic
>    4 4 1   0 0 0

-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy