Dear Duy,<div> I have checked the k-mesh convergence as well as convergence with respect to ecut.<br><br><div class="gmail_quote">On Wed, Jan 19, 2011 at 10:49 PM, Duy Le <span dir="ltr"><<a href="mailto:ttduyle@gmail.com">ttduyle@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Did you check the k-mesh? Are 6 6 6 and 6 6 4 good for converged energy?<br>
--------------------------------------------------<br>
Duy Le<br>
PhD Student<br>
Department of Physics<br>
University of Central Florida.<br>
<br>
"Men don't need hand to do things"<br>
<div><div></div><div class="h5"><br>
<br>
<br>
On Wed, Jan 19, 2011 at 11:57 AM, mohnish pandey <<a href="mailto:mohnish.iitk@gmail.com">mohnish.iitk@gmail.com</a>> wrote:<br>
> Dear QE users,<br>
> I am trying to do bulk calculations for MnSe in<br>
> rocksalt and wurtzite structure. Its has AFM ground state in rocksalt<br>
> structure but after checking convergence I am finding "rocksalt" structure<br>
> to be energetically higher than wurtzite structure. I am pasting my segments<br>
> of input and output files. Can anybody please help me in figuring out the<br>
> problem.<br>
> INPUT FOR ROCKSALT<br>
> &control<br>
> calculation = 'vc-relax'<br>
> restart_mode='restart',<br>
> wf_collect = .true.<br>
> prefix='mnse',<br>
> pseudo_dir = '/home/mohnish/mnse-rocksalt-bulk',<br>
> outdir='/home/mohnish/mnse-rocksalt-bulk',<br>
> tprnfor = .true.,<br>
> tstress=.true.<br>
> /<br>
> &system<br>
> ibrav= 0, celldm(1)= 10.3026, nat= 4, ntyp= 3,<br>
> ecutwfc = 40.0, ecutrho = 320.0,<br>
> occupations='smearing', smearing='gauss', degauss=0.01,<br>
> nspin=2,<br>
> starting_magnetization(1)= 0.0,<br>
> starting_magnetization(2)= 0.5,<br>
> starting_magnetization(3)=-0.5,<br>
> /<br>
> &electrons<br>
> diagonalization='david'<br>
> mixing_mode = 'plain'<br>
> mixing_beta = 0.4<br>
> conv_thr = 1.0d-8<br>
> startingpot = 'file'<br>
> startingwfc = 'file'<br>
> /<br>
> &IONS<br>
> ion_dynamics='bfgs'<br>
> trust_radius_max = 0.40<br>
> trust_radius_ini = 0.20<br>
> /<br>
> &CELL<br>
> cell_dynamics='bfgs',<br>
> /<br>
> ATOMIC_SPECIES<br>
> Se 78.960 Se.pbe-van.UPF<br>
> Mn1 54.938 Mn.pbe-sp-van_mit.UPF<br>
> Mn2 54.938 Mn.pbe-sp-van_mit.UPF<br>
> CELL_PARAMETERS<br>
> 0.50 0.50 1.00<br>
> 0.50 1.00 0.50<br>
> 1.00 0.50 0.50<br>
> ATOMIC_POSITIONS {crystal}<br>
> Se 0.25 0.25 0.25<br>
> Se 0.75 0.75 0.75<br>
> Mn1 0.0 0.0 0.0<br>
> Mn2 0.5 0.5 0.5<br>
> K_POINTS {automatic}<br>
> 6 6 6 0 0 0<br>
> OUTPUT FOR ROCKSALT<br>
> bfgs converged in 8 scf cycles and 4 bfgs steps<br>
> (criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00)<br>
> End of BFGS Geometry Optimization<br>
> Final enthalpy = -464.4688263706 Ry<br>
> Begin final coordinates<br>
> new unit-cell volume = 533.55466 a.u.^3 ( 79.06464 Ang^3 )<br>
> CELL_PARAMETERS (alat= 10.30260000)<br>
> 0.494008772 0.494008772 0.990589056<br>
> 0.494008772 0.990589056 0.494008772<br>
> 0.990589056 0.494008772 0.494008772<br>
> ATOMIC_POSITIONS (crystal)<br>
> Se 0.249999854 0.249999854 0.249999854<br>
> Se 0.750000146 0.750000146 0.750000146<br>
> Mn1 0.000000000 0.000000000 0.000000000<br>
> Mn2 0.500000000 0.500000000 0.500000000<br>
> End final coordinates<br>
> INPUT FOR WURTZITE<br>
> &control<br>
> calculation = 'vc-relax',<br>
> restart_mode='restart',<br>
> verbosity = 'high'<br>
> wf_collect = .true.<br>
> outdir='/home/mohnish/mnse-wurtzite-bulk',<br>
> pseudo_dir='/home/mohnish/mnse-wurtzite-bulk'<br>
> prefix='mnse',<br>
> tstress = .true.,<br>
> tprnfor = .true.,<br>
> /<br>
> &system<br>
> ibrav= 4, a = 4.178, c = 6.783,nat= 4, ntyp= 3,<br>
> ecutwfc =<br>
> 40,ecutrho=320,occupations='smearing',degauss=0.01,smearing='gaussian',<br>
> nspin =2,starting_magnetization(1)=0.5,starting_magnetization(2)= -0.5,<br>
> /<br>
> &electrons<br>
> diagonalization='david'<br>
> mixing_mode = 'plain'<br>
> mixing_beta = 0.4<br>
> conv_thr = 1.0d-8<br>
> startingpot = 'file'<br>
> startingwfc = 'file'<br>
> /<br>
> &IONS<br>
> ion_dynamics='bfgs'<br>
> trust_radius_max = 0.40<br>
> trust_radius_ini = 0.20<br>
> /<br>
> &CELL<br>
> cell_dynamics='bfgs',<br>
> /<br>
> ATOMIC_SPECIES<br>
> Mn1 54.938 Mn.pbe-sp-van_mit.UPF<br>
> Mn2 54.938 Mn.pbe-sp-van_mit.UPF<br>
> Se 78.960 Se.pbe-van.UPF<br>
> ATOMIC_POSITIONS (crystal)<br>
> Mn1 0.000000000 0.000000000000 0.000000000<br>
> Mn2 0.333333333 0.666666666667 0.500000000<br>
> Se 0.000000000 0.000000000000 0.345000000<br>
> Se 0.333333333 0.666666666667 0.845000000<br>
> K_POINTS (automatic)<br>
> 6 6 4 0 0 0<br>
> OUTPUT FOR WURTZITE<br>
> End of BFGS Geometry Optimization<br>
> Final enthalpy = -464.4799667612 Ry<br>
> Begin final coordinates<br>
> new unit-cell volume = 681.36082 a.u.^3 ( 100.96726 Ang^3 )<br>
> CELL_PARAMETERS (alat= 7.89527578)<br>
> 1.001414763 0.000000000 0.000000000<br>
> -0.500707382 0.867250625 0.000000000<br>
> 0.000000000 0.000000000 1.594103933<br>
> ATOMIC_POSITIONS (crystal)<br>
> Mn1 0.000000000 0.000000000 -0.014999731<br>
> Mn2 0.333333333 0.666666667 0.485592670<br>
> Se 0.000000000 0.000000000 0.359333481<br>
> Se 0.333333333 0.666666667 0.860073579<br>
> End final coordinates<br>
><br>
><br>
><br>
><br>
> --<br>
> Regards,<br>
> MOHNISH,<br>
> -----------------------------------------------------------------<br>
> Mohnish Pandey<br>
> Y6927262,5th Year dual degree student,<br>
> Department of Chemical Engineering,<br>
> IIT KANPUR, UP, INDIA<br>
> -----------------------------------------------------------------<br>
><br>
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</blockquote></div><br><br clear="all"><br>-- <br>Regards,<br>MOHNISH,<br>-----------------------------------------------------------------<br>Mohnish Pandey<br>Y6927262,5th Year dual degree student,<br>Department of Chemical Engineering,<br>
IIT KANPUR, UP, INDIA<br>-----------------------------------------------------------------<br>
</div>