[Pw_forum] BaRuO3 forces are zero always for any celldm(1)
SRKC Sharma Yamijala
sharmajncasr at gmail.com
Thu Sep 25 12:07:24 CEST 2014
Dear all,
I am trying to optimize the BaRuO3 perovskite structure (after the
completion of the usual convergence tests). Through lattice parameter
optimization (ev.x) I found celldm(1) should be 7.61 Bohr.
When I have tried to do vc-relax, I got the message "noncollinear stress +
GGA not implemented". Following the previous post (
http://qe-forge.org/pipermail/pw_forum/2011-April/094510.html) with similar
message, I have tried to just relax the structure (instead of vc-relax) by
giving the below flags in Ions section.
! bfgs_ndim = 3,
! pot_extrapolation = "second_order",
! wfc_extrapolation = "second_order",
But, always I got zero forces (I have varied celldm(1) from 6.0 to 7.61 to
check).
Would it possible to suggest how can I relax the structure and proceed
further?
Thanking you for your support,
Sincerely,
Sharma.
Input file is given below. I have used espresso 5.0 version
&CONTROL
title = 'baruo3_3c' ,
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir = './tmp/' ,
pseudo_dir = '/sfs3/home/raja/dasari/BaRuO3/',
prefix = 'baruo3_3c' ,
etot_conv_thr = 1.0D-5 ,
forc_conv_thr = 1.0D-4 ,
nstep = 200 ,
verbosity = 'high' ,
/
&SYSTEM
ibrav = 1,
celldm(1) = 7.61 ,
nat = 5,
ntyp = 3,
ecutwfc = 70 ,
ecutrho = 560,
occupations = 'smearing' ,
degauss = 0.01,
smearing = 'marzari-vanderbilt' ,
! lspinorb = .true.
! noncolin = .true.
/
&ELECTRONS
electron_maxstep = 150,
conv_thr = 1.D-6 ,
mixing_beta = 0.7 ,
/
&IONS
ion_dynamics = 'bfgs' ,
! bfgs_ndim = 3,
! pot_extrapolation = "second_order",
! wfc_extrapolation = "second_order",
/
&CELL
/
ATOMIC_SPECIES
Ba 137.3270 Ba.pbe-nsp-van.UPF
Ru 101.0700 Ru.pbe-n-van.UPF
O 15.99940 O.pbe-van_bm.UPF
ATOMIC_POSITIONS crystal
Ba 0.00000000 0.00000000 0.00000000
Ru 0.50000000 0.50000000 0.50000000
O 0.00000000 0.50000000 0.50000000
O 0.50000000 0.00000000 0.50000000
O 0.50000000 0.50000000 0.00000000
K_POINTS automatic
6 6 6 1 1 1
********************************************************
*Chaitanya Sharma,*
*Prof. Pati'*s group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************
On Thu, Sep 25, 2014 at 2:15 PM, SRKC Sharma Yamijala <
sharmajncasr at gmail.com> wrote:
> Dear all,
>
> I am trying to optimize the BaRuO3 perovskite structure (after the
> completion of the usual convergence tests). Through lattice parameter
> optimization (ev.x) I found celldm(1) should be 7.61 Bohr.
>
> When I have tried to do vc-relax, I got the message "noncollinear stress
> + GGA not implemented". Following the previous post (
> http://qe-forge.org/pipermail/pw_forum/2011-April/094510.html) with
> similar message, I have tried to just relax the structure (instead of
> vc-relax) by giving the below flags in Ions section.
>
> ! bfgs_ndim = 3,
> ! pot_extrapolation = "second_order",
> ! wfc_extrapolation = "second_order",
>
> But, always I got zero forces (I have varied celldm(1) from 6.0 to 7.61 to
> check).
>
> Would it possible to suggest how can I relax the structure and proceed
> further?
>
> Thanking you for your support,
> Sincerely,
> Sharma.
>
> Input file is given below:
> &CONTROL
> title = 'baruo3_3c' ,
> calculation = 'relax' ,
> restart_mode = 'from_scratch' ,
> outdir = './tmp/' ,
> pseudo_dir = '/sfs3/home/raja/dasari/BaRuO3/',
> prefix = 'baruo3_3c' ,
> etot_conv_thr = 1.0D-5 ,
> forc_conv_thr = 1.0D-4 ,
> nstep = 200 ,
> verbosity = 'high' ,
> /
> &SYSTEM
> ibrav = 1,
> celldm(1) = 7.61 ,
> nat = 5,
> ntyp = 3,
> ecutwfc = 70 ,
> ecutrho = 560,
> occupations = 'smearing' ,
> degauss = 0.01,
> smearing = 'marzari-vanderbilt' ,
> ! lspinorb = .true.
> ! noncolin = .true.
> /
> &ELECTRONS
> electron_maxstep = 150,
> conv_thr = 1.D-6 ,
> mixing_beta = 0.7 ,
> /
> &IONS
> ion_dynamics = 'bfgs' ,
> ! bfgs_ndim = 3,
> ! pot_extrapolation = "second_order",
> ! wfc_extrapolation = "second_order",
> /
> &CELL
> /
>
> ATOMIC_SPECIES
> Ba 137.3270 Ba.pbe-nsp-van.UPF
> Ru 101.0700 Ru.pbe-n-van.UPF
> O 15.99940 O.pbe-van_bm.UPF
>
> ATOMIC_POSITIONS crystal
> Ba 0.00000000 0.00000000 0.00000000
> Ru 0.50000000 0.50000000 0.50000000
> O 0.00000000 0.50000000 0.50000000
> O 0.50000000 0.00000000 0.50000000
> O 0.50000000 0.50000000 0.00000000
>
> K_POINTS automatic
> 6 6 6 1 1 1
>
>
>
>
> ********************************************************
> *Chaitanya Sharma,*
> *Prof. Pati'*s group,
> Chemistry and Physics Materials unit,
> JNCASR, BANGLORE,
> Lab:: (080-2208) 2581, 2809
> https://sites.google.com/site/sharmasrkcyamijala/
> *********************************************************
>
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