<div class="gmail_quote">Dear All QE users and developers,<br>
<br></div><div class="gmail_quote">I am very sorry for this mail again.</div><div class="gmail_quote"><br>
I am unable generation of PP for Cu with TM (also with rrkj scheme)<br>
pseudization scheme , when i include semicore states 3s and 3p and NLCC, after making</div><div class="gmail_quote">many-many tries ( variations in rc's, logder, V_loc, matching rad for aug func etc....)</div><div class="gmail_quote">
<br></div><div class="gmail_quote">The most comman problem is "negative rho " problem.</div><div class="gmail_quote">I also want to use PAW , but unfortunately even unable to generate USPP.</div><div class="gmail_quote">
<br></div><div class="gmail_quote"><div class="gmail_quote">This is leading me to think (not 100% sure through very limited experience) that atomic code is unable to generate pp with both NLCC and semicore states and also loosing my faith in atomic code. So i need help from PP expert or any one willing to help.</div>
<div><br></div></div><div class="gmail_quote"><br></div><div class="gmail_quote">Please see below for input file----------------------------</div><div class="gmail_quote">
<br>
&input<br>
title='Cu'<br>
zed=29,<br>
eminld=-10.0,<br>
emaxld=3.0,<br>
rlderiv=2.5,<br>
nld=3,<br>
iswitch=3,<br>
config="[Ne] 3s2 3p6 3d10.0 4s0.3 4p0.2"<br>
dft='LDA'<br>
rel=1,<br>
/<br>
&inputp<br>
pseudotype=3,<br>
nlcc=.true.,<br>
new_core_ps = .true.<br>
rcore=0.6000<br>
lloc=-1,<br>
rcloc=2.0000,<br>
file_pseudopw='Cu_1.UPF'<br>
zval=19,<br>
lpaw=.false.<br>
lnc2paw=.false.<br>
which_augfun ='PSQ',<br>
rmatch_augfun= 2.0000,<br>
author='sk',<br>
tm =.true.<br>
!rho0=0.01,<br>
</div><div class="gmail_quote">!nX n l occ nrg rmin rcut<br>
/<br>
8<br> 3S 1 0 2.00 0.00 0.650 3.0000 1<br>
3P 2 1 6.00 0.00 0.650 3.0000 1<br>
3D 3 2 10.0 0.00 0.650 2.0000 1 <br>
3D 3 2 0.00 0.10 0.650 2.0000 1 <br>
4S 1 0 0.30 0.00 2.000 3.2000 1<br>
4S 1 0 0.00 1.95 2.000 3.2000 1<br>
4P 2 1 0.20 0.00 2.600 3.6000 1<br>
4P 2 1 0.00 0.05 2.600 3.6000 1<br>
<br> -------------------input file end-------------------------------------------<br>
<br><br></div><div class="gmail_quote"> </div><div class="gmail_quote">With Kind Regards,</div>Sonu<br><br>IITD