<html><head></head><body><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div><div>Hi Lorenzo,</div><div>Yes, I am doing relaxation. Thank you. My system has f-electron, and is very hard to be converged. So, I think I should change upscale to 1. Thank you again. <br></div><div><br></div><div><br></div><div class="ydp7d2608edsignature">Regards<br> <br> David</div></div>
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On Wednesday, December 6, 2017, 9:27:09 PM GMT+3:30, Lorenzo Paulatto <paulatz@gmail.com> wrote:
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<div><div id="ydpca43fd2fyiv9485698973"><div><div><div>Are you doing a relax calculation? If yes, check the upscale parameter in the doc<br clear="none"><br clear="none"><div>-- <br clear="none">Lorenzo Paulatto<br clear="none">Written on a virtual keyboard with real fingers</div><div class="ydpca43fd2fyiv9485698973gmail_extra"><br clear="none"><div class="ydpca43fd2fyiv9485698973gmail_quote">On Dec 6, 2017 18:28, "David Foster" <<a shape="rect" href="mailto:davidfoster751@yahoo.com" rel="nofollow" target="_blank">davidfoster751@yahoo.com</a>> wrote:<br clear="none"><blockquote class="ydpca43fd2fyiv9485698973quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div class="ydpca43fd2fyiv9485698973yqt7071613655" id="ydpca43fd2fyiv9485698973yqt96481"><div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div><div>Hi</div><div>I have set "Conv_Thr" to 1.0D-5 in my calculation. As
you see follow, the estimated scf change is less than 10^(-5) but it has
not been converged!!! Is there any criteria for SCF convergence in the
code which has not been documented in the manual?</div><div><br clear="none"></div><div><br clear="none"></div><div><br clear="none"></div><div>======</div><div>total cpu time spent up to now is 8119.0 secs<br clear="none"><br clear="none"> total energy = -16045.57783278 Ry<br clear="none"> Harris-Foulkes estimate = -16045.57783128 Ry<br clear="none"> estimated scf accuracy < 0.00000207 Ry<br clear="none"><br clear="none"> total magnetization = -0.01 Bohr mag/cell<br clear="none"> absolute magnetization = 79.80 Bohr mag/cell<br clear="none"><br clear="none"> iteration #164 ecut= 140.00 Ry beta=0.01<br clear="none"> Davidson diagonalization with overlap<br clear="none"> ethr = 3.21E-10, avg # of iterations = 2.0<br clear="none"><br clear="none"> total cpu time spent up to now is 8138.3 secs<br clear="none"><br clear="none"> total energy = -16045.57783497 Ry<br clear="none"> Harris-Foulkes estimate = -16045.57783360 Ry<br clear="none"> estimated scf accuracy < 0.00000201 Ry<br clear="none"><br clear="none"> total magnetization = -0.01 Bohr mag/cell<br clear="none"> absolute magnetization = 79.80 Bohr mag/cell<br clear="none"><br clear="none"> iteration #165 ecut= 140.00 Ry beta=0.01<br clear="none"> Davidson diagonalization with overlap<br clear="none"> ethr = 3.21E-10, avg # of iterations = 2.0<br clear="none"><br clear="none">============================== ===</div><br clear="none"></div></div></div></div><br clear="none">______________________________ _________________<br clear="none">
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