# [Pw_forum] Problem with pseudopotential generation for Tb

Fengjie Ma fengjie.ma at gmail.com
Mon Jan 7 03:50:31 CET 2008

```Hi all,

When I use ld1.x to generate pseudopotential of Tb, I meet some problems
below.
Can someone help me? Thank you very much.

*********************************************************************************
classical turning point too close to mesh           4           3
3
classical turning point too close to mesh           4           3
-4
classical turning point too close to mesh           5           2
2
classical turning point too close to mesh           5           2
-3
...........
...........
Wfc   4F  rcut= 1.400  Estimated cut-off energy=      156.83 Ry
This function has    0 nodes for 0 < r <    1.385
ns=   4 l=   3 sum=    0.003498123 r(ikk)     2.754160645
from gener_pseudo  : info #        -1
chi too large beyond r_c

*********************************************************************************

The input file is:

&input
title='Tb',
zed=65.0,
rel=2,
rmax = 100,
iswitch =3,
rlderiv=3.01,
eminld=-6.0,
emaxld=4.0,
deld=0.02,
nld=5,
config='[Kr] 4d10 5s2 5p5.5 4f9 6s2 5d0.5',
dft='PBE'
&
&inputp
pseudotype=3,
lloc=0,
file_pseudopw='Tb.pbe',
nlcc =.true.,
rho0=0.01,
!   rcore= 1.1,
!   rcloc= 2.1
&
8
5S  1  0  2.00  0.00  2.20  2.20 0.50
5P  2  1  2.00  0.00  2.20  2.20 0.50
5P  2  1  3.50  0.00  2.20  2.20 1.50
4F  4  3  6.00  0.00  1.40  1.40 2.50
4F  4  3  3.00  0.00  1.40  1.40 3.50
5D  3  2  0.50  0.00  2.10  2.10 1.50
5D  3  2  0.00  0.00  2.10  2.10 2.50
6S  1  0  2.00  0.00  2.60  2.60 0.50

**************************************************************************************

Yours,
Ma

--
========================================
Institute of Theoretical Physics, CAS