<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Hi all,</div><div dir="ltr"><br></div><div>I figured this out and since the question seems to have popped up at least twice before in the QE forum without a clear answer I thought it may be worth mentioning the solution.</div><div><br></div><div>The answer seems to be that the configts card needs to use the valence states only. Namely, in my case:</div><div><br></div><div><div>configts(1)='1s2 2s2 2p6 3s2 3p1'</div><div><br></div></div><div>fails, while </div><div><br></div><div><div>configts(1)='3s2 3p1'</div></div><div><br></div><div>is fine. Looking at <a href="http://www.democritos.it/pipermail/pw_forum/2012-April/023896.html">http://www.democritos.it/pipermail/pw_forum/2012-April/023896.html</a> and <a href="https://lists.quantum-espresso.org/pipermail/users/2012-October/025269.html">https://lists.quantum-espresso.org/pipermail/users/2012-October/025269.html</a>, one can see that the same error is occurring and in those cases the configts card either misses some states, or includes too many.</div><div><br></div><div>Hopefully this saves someone a little time down the road.</div><div></div><div><br></div><div>Cheers,</div><div><br></div><div>Zack</div><div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Aug 21, 2020 at 11:56 AM Zack Gainsforth <<a href="mailto:zackg@berkeley.edu">zackg@berkeley.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">Hello all,<br>
<br>
I’m having difficulty with testing a pseudo.<br>
<br>
I started with the <a href="http://Al.pbe-n-kjpaw_psl.1.0.0.in" rel="noreferrer" target="_blank">Al.pbe-n-kjpaw_psl.1.0.0.in</a> file from the PS Library. I’m using QE installed through synaptic, which is ld1.x version 6.4.1. I also tried this with 6.6 that I downloaded from the website and compiled.<br>
<br>
In both cases, I can run the .in file to generate the pseudo without complaint, and I see no obvious issues in the output. When I plot the log derivatives they seem to match up very nicely. When I try to run a test configuration though, it fails.<br>
<br>
It looked like it was complaining about the wavefunctions having nodes, so I tried adding rho0=0.01 and out of desperation 0.1! To no avail.<br>
<br>
My question is whether I am doing something else incorrect in how I’m setting up the test? <br>
<br>
Thanks,<br>
<br>
Zack<br>
<br>
Here is the .in file I’m using to run the test (the original file from PS Library is exactly the same except I’ve added a &test section and changed iswitch=2 instead of 3):<br>
<br>
&input<br>
title='Al',<br>
zed=13.,<br>
rel=1,<br>
config='[Ne] 3s2 3p1 3d-1',<br>
iswitch=2,<br>
dft='PBE'<br>
/<br>
&inputp<br>
lpaw=.true.,<br>
pseudotype=3,<br>
file_pseudopw='Al.pbe-n-kjpaw_psl.1.0.0.UPF',<br>
author='ADC',<br>
lloc=-1,<br>
rcloc=1.9,<br>
which_augfun='PSQ',<br>
rmatch_augfun_nc=.true.,<br>
nlcc=.true.,<br>
new_core_ps=.true.,<br>
rcore=1.8,<br>
tm=.true.<br>
/<br>
6<br>
3S 1 0 2.00 0.00 1.70 1.90 0.0<br>
3S 1 0 0.00 6.00 1.70 1.90 0.0<br>
3P 2 1 1.00 0.00 1.70 2.00 0.0<br>
3P 2 1 0.00 3.50 1.70 2.00 0.0<br>
3D 3 2 0.00 0.10 1.70 1.90 0.0<br>
3D 3 2 0.00 0.30 1.70 1.90 0.0<br>
&test<br>
file_pseudo='Al.pbe-n-kjpaw_psl.1.0.0.UPF'<br>
nconf=1<br>
configts(1)='1s2 2s2 2p6 3s2 3p1'<br>
/<br>
<br>
With both versions, the test runs the AE calculation OK, and then when it starts to run the pseudo:<br>
<br>
With 6.6 I see:<br>
<br>
Warning: n=1, l=0 expected 0 nodes, found *<br>
Setting wfc to zero for this iteration<br>
(This warning will only be printed once per wavefunction)<br>
<br>
Zero norm: self consistency problem; state: 1 (l= 0, j=0.0)<br>
<br>
Warning: n=2, l=0 expected 1 nodes, found *<br>
Setting wfc to zero for this iteration<br>
(This warning will only be printed once per wavefunction)<br>
<br>
Zero norm: self consistency problem; state: 2 (l= 0, j=0.0)<br>
<br>
Warning: n=2, l=1 expected 0 nodes, found *<br>
Setting wfc to zero for this iteration<br>
(This warning will only be printed once per wavefunction)<br>
<br>
Zero norm: self consistency problem; state: 3 (l= 1, j=0.0)<br>
<br>
Warning: n=3, l=0 expected 2 nodes, found *<br>
Setting wfc to zero for this iteration<br>
(This warning will only be printed once per wavefunction)<br>
<br>
Zero norm: self consistency problem; state: 4 (l= 0, j=0.0)<br>
<br>
Warning: n=3, l=1 expected 1 nodes, found *<br>
Setting wfc to zero for this iteration<br>
(This warning will only be printed once per wavefunction)<br>
<br>
Zero norm: self consistency problem; state: 5 (l= 1, j=0.0)<br>
Zero norm: self consistency problem; state: 1 (l= 0, j=0.0)<br>
Zero norm: self consistency problem; state: 2 (l= 0, j=0.0)<br>
Zero norm: self consistency problem; state: 3 (l= 1, j=0.0)<br>
Zero norm: self consistency problem; state: 4 (l= 0, j=0.0)<br>
Zero norm: self consistency problem; state: 5 (l= 1, j=0.0) <br>
[many lines removed]<br>
Message from routine run_pseudo:<br>
Warning: convergence not achieved<br>
Zero norm: self consistency problem; state: 1 (l= 0, j=0.0)<br>
Zero norm: self consistency problem; state: 2 (l= 0, j=0.0)<br>
Zero norm: self consistency problem; state: 3 (l= 1, j=0.0)<br>
Zero norm: self consistency problem; state: 4 (l= 0, j=0.0)<br>
Zero norm: self consistency problem; state: 5 (l= 1, j=0.0)<br>
<br>
<br>
With 6.4, <br>
<br>
Warning: n=2, l=0 expected 1 nodes, found 0<br>
Setting wfc to zero for this iteration<br>
(This warning will only be printed once per wavefunction)<br>
<br>
Zero norm: self consistency problem; state: 2 (l= 0, j=0.0)<br>
<br>
Warning: n=3, l=0 expected 2 nodes, found 0<br>
Setting wfc to zero for this iteration<br>
(This warning will only be printed once per wavefunction)<br>
<br>
Zero norm: self consistency problem; state: 4 (l= 0, j=0.0)<br>
<br>
Warning: n=3, l=1 expected 1 nodes, found 0<br>
Setting wfc to zero for this iteration<br>
(This warning will only be printed once per wavefunction)<br>
<br>
Zero norm: self consistency problem; state: 5 (l= 1, j=0.0)<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine new_paw_hamiltonian (1):<br>
negative rho<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
</blockquote></div></div></div></div></div></div></div>