[Pw_forum] Help with atomic relaxation (Issue with convergence)
Guido Fratesi
fratesi at mater.unimib.it
Tue Jan 24 09:46:55 CET 2012
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
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