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<div class="moz-cite-prefix">ecutwfc=50 ecutrho=1000 seriously ?<br>
if ibrav=4 then celldm2 and celldm4 are not used... and luckily
because celldm4 is the cosine of an angle NOT an angle in degrees<br>
what is not converging is the first scf calculation not the
vc-relaxation.<br>
check your input.. possibly atoms are too close or you are
computing too few bands.<br>
or some other silly error. <br>
stefano<br>
<br>
<br>
On 16/08/2017 13:47, sayan chaudhuri wrote:<br>
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<div>Dear QE Experts,<br>
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I am running a variable cell relax code for pure
Antimony. But even after 500 iteration the code is not
converging. It will be very helpful if you kindly
suggest something regarding the issue.<br>
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I am attaching my input and output file herewith.<br>
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Thanking you,<br>
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Sayan Chaudhuri<br>
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<div>Research Scholar<br>
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IIT Indore<br>
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