[Pw_forum] only one l state?

Dmitry Korotin dkorotin at gmail.com
Fri May 19 08:01:20 CEST 2006


> don't confuse the reference configuration with the states you use
> to generate the PP. You can start from the ground state (&input
> namelist), use 6s + an unbound state to generate the PP for l=0
> (&inputp namelist), unscreen with the ground state configuration
> (&test namelist)

Well, now I have following input file:
&input
	title = 'Pu',
	zed = 94.0,
	rel = 2,
	iswitch = 3,
	xmin=-7
	beta=0.1
	dx=0.01
	rmax=250
	dft='PBE'
	prefix = 'Pu'
	config = '[Rn] 5f6 6d0 7s2'
	nld = 4
	rlderiv = 2.5
	eminld = -3.0
	emaxld = 2.0
	deld = 0.01
/
&test
	nconf = 1
	configts(1) = '5f6 6d0 7s2'
/

&inputp
	pseudotype = 2
	file_pseudopw = 'Pu.rel.upf'
	lloc = 3
	rcloc = 1.6
	tm = .true.
	nlcc = .true.
/
10
6S  1  0  2.00  0.00  1.30  1.30  0.0
6S  1  0  0.00 -3.40  1.30  1.30  0.0
6P  2  1  2.00  0.00  1.60  1.60  0.5
6P  2  1  4.00  0.00  1.60  1.60  1.5
6D  3  2  0.00 -0.09  2.30  2.30  1.5
6D  3  2  0.00 -0.09  2.30  2.30  2.5
5F  4  3  6.00  0.00  1.05  1.05  2.5
5F  4  3  0.00  0.00  1.05  1.05  3.5
5F  4  3  0.00 -0.11  1.15  1.15  2.5
5F  4  3  0.00 -0.11  1.15  1.15  3.5

and it gives me some pseudo. But when I'm trying to test it following
error appears:
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from ascheqps : error #         3
     too many attempts
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
2

What is the reason?

Input file for test calc:
&input
	title = 'Pu',
	zed = 94.0,
	rel = 2,
	iswitch = 2,
	xmin=-7
	beta=0.1
	dx=0.01
	rmax=250
	dft='PBE'
	prefix = 'Pu'
	config = '[Rn] 5f6 6d0 7s2'
/
&test
	nconf = 1
	file_pseudo = 'Pu.rel.upf'
	configts(1) = '5f6 6d0 7s2'
/


Thank you in advance,
Dmitry Korotin.



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