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<div class="moz-cite-prefix">Hello <br>
did not converge what ? the structural relaxation or the self
consistency ?<br>
<br>
it is hard to say anything without have more information. <br>
Pietro <br>
<br>
<br>
On 05/31/2019 11:17 AM, Hassan Ahmed Mohammed wrote:<br>
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cite="mid:CAKPfy+VfRMw+SnxhoHx7HSnC7gZ73Y4SNONpSnHi9DSOToDHyw@mail.gmail.com">
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<p>Hello all,<br>
I'm trying to study the adsorption of different compounds on
a calcite slab. I have been trying to do geometry relaxation
for the calcite using QE and used <span
class="gmail-m_-2861189184619259869gmail-gr_
gmail-m_-2861189184619259869gmail-gr_17
gmail-m_-2861189184619259869gmail-gr-alert
gmail-m_-2861189184619259869gmail-gr_spell
gmail-m_-2861189184619259869gmail-gr_inline_cards
gmail-m_-2861189184619259869gmail-gr_run_anim
gmail-m_-2861189184619259869gmail-ContextualSpelling"
id="gmail-m_-2861189184619259869gmail-17">burai</span> to
generate the input file. It worked for a long time but it
did not converge. I tried several times with changes such as
using <span class="gmail-m_-2861189184619259869gmail-gr_
gmail-m_-2861189184619259869gmail-gr_16
gmail-m_-2861189184619259869gmail-gr-alert
gmail-m_-2861189184619259869gmail-gr_spell
gmail-m_-2861189184619259869gmail-gr_inline_cards
gmail-m_-2861189184619259869gmail-gr_run_anim
gmail-m_-2861189184619259869gmail-ContextualSpelling
gmail-m_-2861189184619259869gmail-ins-del
gmail-m_-2861189184619259869gmail-multiReplace"
id="gmail-m_-2861189184619259869gmail-16">kpoints</span>
instead of gamma, using other pseudopotentials but no luck.
<br>
I appreciate any suggestions or ideas that could lead to my
mistake!<br>
Here is my input file</p>
<div
class="gmail-m_-2861189184619259869gmail-m_2994740908954338326gmail-text_exposed_show">
<p>&CONTROL<br>
calculation = "relax"<br>
forc_conv_thr = 1.00000e-03<br>
max_seconds = 1.72800e+05<br>
nstep = 100<br>
pseudo_dir = "."<br>
tprnfor = .TRUE.<br>
tstress = .TRUE.<br>
/<br>
&SYSTEM<br>
a = 3.30600e+01<br>
b = 1.45800e+01<br>
c = 4.87600e+01<br>
degauss = 1.00000e-02<br>
ecutrho = 2.25000e+02<br>
ecutwfc = 2.50000e+01<br>
ibrav = 8<br>
nat = 480<br>
ntyp = 3<br>
occupations = "smearing"<br>
smearing = "gaussian"<br>
/<br>
&ELECTRONS<br>
conv_thr = 1.00000e-06<br>
electron_maxstep = 200<br>
mixing_beta = 7.00000e-01<br>
startingpot = "atomic"<br>
startingwfc = "atomic+random"<br>
/<br>
&IONS<br>
ion_dynamics = "bfgs"<br>
/<br>
&CELL<br>
/<br>
K_POINTS {gamma}</p>
<p>ATOMIC_SPECIES<br>
Ca 40.07800 Ca.pbe-nsp-van.UPF<br>
C 12.01070 C.pbe-rrkjus.UPF<br>
O 15.99940 O.pbe-rrkjus.UPF</p>
<p>ATOMIC_POSITIONS {angstrom}<br>
Ca 25.034002 5.792000 9.889249<br>
.</p>
<p>.</p>
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