[Pw_forum] Error in pseudopotential generation

Mahmoud Payami Shabestari mpayami at aeoi.org.ir
Fri Nov 4 09:01:58 CET 2011


Dear QE Users and Developers,

I am trying to generate a pseudopotential for Al. I am using the following 
input:
---
&input
        iswitch=3,

        rlderiv=2.1,
        eminld=-11.0,
        emaxld=2.0,
        deld=0.01d0,
        nld=5,

        rel=0,
        zed=14.0,
        config="[He] 2s2 2p6 3s2 3p1 3d-1"
        dft='LDA',
 /
 &inputp
   lloc=2,
   pseudotype=1,
   file_pseudopw='Al.rrkj3_plus_core.UPF',
   zval=11.0,
 /
5
2S  1  0  2.00  0.00  2.40  2.40
2P  2  1  6.00  0.00  2.40  2.40    
3S  3  0  2.00  0.00  2.40  2.40
3P  4  1  1.00  0.00  2.40  2.40
3D  5  2  0.00 -0.10  2.40  2.40
---

But I receive the error message:

......
task # 0
from ld1_readin :error # 1
Two wavefunctions for the same l
......

I would be grateful for any hints.
Best regards,
Mahmoud Payami
Physics Group, AEOI,Tehran-Iran
E-mail: mpayami at aeoi.org.ir

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