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Dear Jibiao,
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<div class="">I don’t know whether this is the source of your problem, but your ecutrho seems a little low. Typically for US PPs it is 8 or 10 times bigger than ecutrho. Yours is barely above 4x. This is particularly important if your Se PP has d states. Have
you studied the convergence of forces and stresses with ecutrho?</div>
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<div class="">Best,</div>
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<div class="">Matteo</div>
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<blockquote type="cite" class="">
<div class="">On Nov 23, 2018, at 10:32 AM, jibiaoli <<a href="mailto:jibiaoli@foxmail.com" class="">jibiaoli@foxmail.com</a>> wrote:</div>
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<div class="">Dear QE users and developers,</div>
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<div class="">Recently I used vc-relax to optimize Se in the honeycomb structure, but the unit cell goes larger and larger without convergence. To me there must be something wrong with my calculations. Do you have any idea to get everything right?</div>
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<div class="">Best</div>
<div class="">Jibiao Li</div>
<div class="">Yangtze Normal University, China</div>
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<div class=""> &CONTROL<br class="">
calculation = 'vc-relax' ,<br class="">
restart_mode = 'from_scratch' ,<br class="">
outdir = './' ,<br class="">
pseudo_dir = '/home/jibiaoli/pseudo/' ,<br class="">
prefix = 'Se_hc' ,<br class="">
disk_io = 'high' ,<br class="">
/<br class="">
&SYSTEM<br class="">
ibrav = 4,<br class="">
celldm(1) = 4.7126,<br class="">
celldm(3) = 8.41,<br class="">
nat = 2,<br class="">
ntyp = 1,<br class="">
ecutwfc = 41 ,<br class="">
ecutrho = 180 ,<br class="">
occupations = 'smearing' ,<br class="">
degauss = 0.05D0 ,<br class="">
smearing = 'methfessel-paxton' ,<br class="">
vdw_corr = 'grimme-d2' ,<br class="">
/<br class="">
&ELECTRONS<br class="">
mixing_beta = 0.3D0 ,<br class="">
diagonalization = 'david' ,<br class="">
/<br class="">
&IONS<br class="">
ion_dynamics = 'bfgs' ,<br class="">
/<br class="">
&CELL<br class="">
cell_dynamics = 'bfgs' ,<br class="">
cell_dofree = '2Dxy' ,<br class="">
/<br class="">
ATOMIC_SPECIES<br class="">
Se 78.96100 Se.pbe-van.UPF <br class="">
ATOMIC_POSITIONS angstrom <br class="">
Se 1.246899765 0.719897900 0.000000000 <br class="">
Se 0.000000000 0.000000000 0.000000000 0 0 0<br class="">
K_POINTS automatic <br class="">
9 9 1 0 0 0 <br class="">
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<div class="">Matteo Cococcioni</div>
<div class="">Theory and Simulation of Materials</div>
<div class="">École Polytechnique Fédérale de Lausanne</div>
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