[QE-users] Testing Al PBE pseudo

[Zack Gainsforth]

Hello all,

I’m having difficulty with testing a pseudo.

I started with the Al.pbe-n-kjpaw_psl.1.0.0.in 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.

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.

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.

My question is whether I am doing something else incorrect in how I’m setting up the test?  

Thanks,

Zack

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):

 &input
   title='Al',
   zed=13.,
   rel=1,
   config='[Ne] 3s2 3p1 3d-1',
   iswitch=2,
   dft='PBE'
 /
 &inputp
   lpaw=.true.,
   pseudotype=3,
   file_pseudopw='Al.pbe-n-kjpaw_psl.1.0.0.UPF',
   author='ADC',
   lloc=-1,
   rcloc=1.9,
   which_augfun='PSQ',
   rmatch_augfun_nc=.true.,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=1.8,
   tm=.true.
 /
6
3S  1  0  2.00  0.00  1.70  1.90  0.0
3S  1  0  0.00  6.00  1.70  1.90  0.0
3P  2  1  1.00  0.00  1.70  2.00  0.0
3P  2  1  0.00  3.50  1.70  2.00  0.0
3D  3  2  0.00  0.10  1.70  1.90  0.0
3D  3  2  0.00  0.30  1.70  1.90  0.0
&test
    file_pseudo='Al.pbe-n-kjpaw_psl.1.0.0.UPF'
    nconf=1
    configts(1)='1s2 2s2 2p6 3s2 3p1'
/

With both versions, the test runs the AE calculation OK, and then when it starts to run the pseudo:

With 6.6 I see:

       Warning: n=1, l=0 expected 0 nodes, found *
       Setting wfc to zero for this iteration
       (This warning will only be printed once per wavefunction)

       Zero norm: self consistency problem; state:  1 (l=  0, j=0.0)

       Warning: n=2, l=0 expected 1 nodes, found *
       Setting wfc to zero for this iteration
       (This warning will only be printed once per wavefunction)

       Zero norm: self consistency problem; state:  2 (l=  0, j=0.0)

       Warning: n=2, l=1 expected 0 nodes, found *
       Setting wfc to zero for this iteration
       (This warning will only be printed once per wavefunction)

       Zero norm: self consistency problem; state:  3 (l=  1, j=0.0)

       Warning: n=3, l=0 expected 2 nodes, found *
       Setting wfc to zero for this iteration
       (This warning will only be printed once per wavefunction)

       Zero norm: self consistency problem; state:  4 (l=  0, j=0.0)

       Warning: n=3, l=1 expected 1 nodes, found *
       Setting wfc to zero for this iteration
       (This warning will only be printed once per wavefunction)

       Zero norm: self consistency problem; state:  5 (l=  1, j=0.0)
       Zero norm: self consistency problem; state:  1 (l=  0, j=0.0)
       Zero norm: self consistency problem; state:  2 (l=  0, j=0.0)
       Zero norm: self consistency problem; state:  3 (l=  1, j=0.0)
       Zero norm: self consistency problem; state:  4 (l=  0, j=0.0)
       Zero norm: self consistency problem; state:  5 (l=  1, j=0.0)	
	[many lines removed]
     Message from routine run_pseudo:
     Warning: convergence not achieved
       Zero norm: self consistency problem; state:  1 (l=  0, j=0.0)
       Zero norm: self consistency problem; state:  2 (l=  0, j=0.0)
       Zero norm: self consistency problem; state:  3 (l=  1, j=0.0)
       Zero norm: self consistency problem; state:  4 (l=  0, j=0.0)
       Zero norm: self consistency problem; state:  5 (l=  1, j=0.0)


With 6.4, 

       Warning: n=2, l=0 expected 1 nodes, found 0
       Setting wfc to zero for this iteration
       (This warning will only be printed once per wavefunction)

       Zero norm: self consistency problem; state:  2 (l=  0, j=0.0)

       Warning: n=3, l=0 expected 2 nodes, found 0
       Setting wfc to zero for this iteration
       (This warning will only be printed once per wavefunction)

       Zero norm: self consistency problem; state:  4 (l=  0, j=0.0)

       Warning: n=3, l=1 expected 1 nodes, found 0
       Setting wfc to zero for this iteration
       (This warning will only be printed once per wavefunction)

       Zero norm: self consistency problem; state:  5 (l=  1, j=0.0)

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine new_paw_hamiltonian (1):
     negative rho
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%