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/ > ********************************************************* > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140925/a37dab8b/attachment.html
