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<div class="">I used the following reference: Scientific Reports, 5,8501,2015 by Jain and McGaughey.</div>
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<div class="">Vahid</div>
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<blockquote type="cite" class="">
<div class="">On Oct 5, 2017, at 6:24 PM, Gautam Gaddemane <<a href="mailto:gautamg88@gmail.com" class="">gautamg88@gmail.com</a>> wrote:</div>
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<div class="">
<div dir="ltr" class="">Thank you so much Vahid. I have a question though..how did you get the initial CELL_PARAMETERS ? I obtained the initial cell and atomic parameters from bulk.<br class="">
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<div dir="ltr" class="">GAUTAM GADDEMANE
<div class="">DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING</div>
<div class="">UNIVERSITY OF TEXAS AT DALLAS</div>
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<br class="">
<div class="gmail_quote">On Thu, Oct 5, 2017 at 4:19 PM, Vahid Askarpour <span dir="ltr" class="">
<<a href="mailto:vh261281@dal.ca" target="_blank" class="">vh261281@dal.ca</a>></span> wrote:<br class="">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi Gautam,<br class="">
<br class="">
The following relaxation input worked for me:<br class="">
<br class="">
BP<br class="">
2D<br class="">
&control<br class="">
calculation='vc-relax'<br class="">
restart_mode='from_scratch',<br class="">
prefix='BP'<br class="">
pseudo_dir='./'<br class="">
verbosity='high'<br class="">
tprnfor=.true.<br class="">
tstress=.true.<br class="">
etot_conv_thr=1.0e-06<br class="">
forc_conv_thr=1.0e-05<br class="">
/<br class="">
&system<br class="">
ibrav=0,<br class="">
nat= 4, ntyp= 1<br class="">
ecutwfc = 50, ecutrho=200,<br class="">
occupations = 'fixed' ,<br class="">
/<br class="">
&electrons<br class="">
diagonalization='cg'<br class="">
conv_thr = 1.0e-12<br class="">
mixing_beta = 0.7<br class="">
electron_maxstep = 500<br class="">
mixing_mode = 'plain'<br class="">
/<br class="">
&IONS<br class="">
ion_dynamics = 'bfgs'<br class="">
pot_extrapolation='atomic'<br class="">
wfc_extrapolation='atomic'<br class="">
/<br class="">
&CELL<br class="">
cell_dynamics = 'bfgs'<br class="">
wmass=0.002<br class="">
cell_factor=2.0<br class="">
cell_dofree='xyz'<br class="">
/<br class="">
ATOMIC_SPECIES<br class="">
P 30.97376 P.pbesol-n-kjpaw_psl.0.1.UPF<br class="">
<br class="">
K_POINTS {automatic}<br class="">
14 12 1 0 0 0<br class="">
<br class="">
CELL_PARAMETERS (angstrom)<br class="">
4.429539231 0.000000000 0.000000000<br class="">
0.000000000 3.279402120 0.000000000<br class="">
0.000000000 0.000000000 31.941846246<br class="">
<br class="">
ATOMIC_POSITIONS (crystal)<br class="">
P 0.001152971 0.000000000 0.015264978<br class="">
P 0.335395312 0.499999800 0.015264292<br class="">
P 0.501101273 0.499999800 0.081335135<br class="">
P 0.835350444 0.000000000 0.081335495<br class="">
<br class="">
Best,<br class="">
<br class="">
Vahid<br class="">
<span class="HOEnZb"><font color="#888888" class=""><br class="">
Vahid Askarpour<br class="">
Department of Physics and Atmospheric Science<br class="">
Dalhousie University,<br class="">
Halifax, NS, Canada<br class="">
</font></span>
<div class="HOEnZb">
<div class="h5"><br class="">
> On Oct 5, 2017, at 4:45 PM, Gautam Gaddemane <<a href="mailto:gautamg88@gmail.com" class="">gautamg88@gmail.com</a>> wrote:<br class="">
><br class="">
> Dear All,<br class="">
><br class="">
> I am trying to calculate the bands tructure for monolayer phosphorene and I am just a week old in using quantum espresso.<br class="">
> From the bulk unit cell I prepared an input file to relax the structure but I was not able to get a good lattice constant nor a good band gap. It would be very helpful if someone would guide me in this procedure.<br class="">
> I have attahced the file I used to relax in this email<br class="">
><br class="">
><br class="">
> &CONTROL<br class="">
> calculation='vc-relax',<br class="">
> outdir='./',<br class="">
> prefix='calc',<br class="">
> pseudo_dir='./',<br class="">
> verbosity='high',<br class="">
> /<br class="">
><br class="">
> &SYSTEM<br class="">
> ibrav=0,<br class="">
> celldm(1)= 8.276999830d0<br class="">
> nat=4,<br class="">
> ntyp=1,<br class="">
> ecutwfc=60,<br class="">
> ecutrho=360,<br class="">
> input_dft='lda',<br class="">
> occupations='smearing',<br class="">
> smearing='mv',<br class="">
> degauss=0.005d0,<br class="">
> /<br class="">
><br class="">
> &ELECTRONS<br class="">
> conv_thr=1d-06,<br class="">
> mixing_beta=0.7d0,<br class="">
> /<br class="">
> &IONS<br class="">
> ion_dynamics='bfgs'<br class="">
> /<br class="">
><br class="">
> &CELL<br class="">
> cell_dynamics='bfgs'<br class="">
> cell_dofree='2Dshape'<br class="">
> /<br class="">
> ATOMIC_SPECIES<br class="">
> P 30.973800d0 <a href="http://P.pw" class="">P.pw</a>-mt_fhi.UPF<br class="">
><br class="">
> ATOMIC_POSITIONS {crystal}<br class="">
><br class="">
> P 0.090000004 0.000000000 0.050195117<br class="">
> P 0.909999967 0.000000000 0.949804902<br class="">
> P 0.590000033 0.500000000 0.949804902<br class="">
> P 0.409999996 0.500000000 0.050195117<br class="">
><br class="">
> K_POINTS {automatic}<br class="">
><br class="">
> 12 12 1 0 0 0<br class="">
><br class="">
> CELL_PARAMETERS {alat}<br class="">
><br class="">
> 1.0000000000000000 0.0000000000000000 0.0000000000000000<br class="">
> 0.0000000000000000 0.7511415530000000 0.0000000000000000<br class="">
> 0.0000000000000000 0.0000000000000000 4.68036529200000000<br class="">
><br class="">
><br class="">
> thank you<br class="">
> Gautam<br class="">
><br class="">
> GAUTAM GADDEMANE<br class="">
> DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING<br class="">
> UNIVERSITY OF TEXAS AT DALLAS<br class="">
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