Hi,
I'm not sure I understand your message correctly.
You are saying in WIEN2k_06 there was this error and the first local
orbital was not taken into account properly ???
What about WIEN2k_12 ?? Is the error still present or not ??
At least in _12 I do not have a do-loop 278 and lines 901-4 do not have
a do-loop either .... ????
Regards
On 10/22/2003 03:14 PM, Guo-ping Zhang wrote:
Dear Peter and Wien users,
I noticed a potential bug in hamilt.F. The matrix misses one row.
In _06 version, (same with _12 version (Line 901-904)
DO 278 J = NV + NNLO - (MO1+L) - &
(2*L+1)*(JEQO-1) - (jlo-jlop)*(2*l+1)*mult(jneq), NV + NNLO &
-(jlo-jlop)*(MO1+L+1)-(jlo-jlop)*(JEQO-1)*(2*l+1)
the low limit jumps incorrectly.
Here is an example of case.output1 of _06 version.
642 644 4 1 -.1874358827D-03 0.0000000000D+00
J,I,IHELP,JNEQ sphere-local Line 891
642 644 4 1 -.1874358827D-03 -.5997948246D-02
J,I,IHELP,JNEQ sphere-local Line 955
644 644 4 1 0.0000000000D+00 0.0000000000D+00
J,I,IHELP,JNEQ, local-local 1
644 644 4 1 0.2341672678D+00 0.0000000000D+00
J,I,IHELP,JNEQ, local-local 2
644 644 4 1 0.2341672678D+00 0.0000000000D+00
J,I,IHELP,JNEQ, local-local 3
See J index just runs from 642 to 644, without 643. In this case, from 1
to 642 is planewave, from 643 on is local orbital.
This is the _12 results.
Here is correct.
641 643 3 1 -.1200259258D-01 0.0000000000D+00
J_g,I_g,IHELP,JNEQ, sphere-local
642 643 3 1 -.1200259258D-01 0.0000000000D+00
J_g,I_g,IHELP,JNEQ, sphere-local
643 643 3 1 0.2560228649D+00 0.0000000000D+00
J_g,I_g,IHELP,JNEQ, local-local 2
Then, wrong ( 643 is missing ).
641 644 4 1 -.1867862609D-03 -.5977160350D-02
J_g,I_g,IHELP,JNEQ, sphere-local
642 644 4 1 -.1867862609D-03 -.5977160350D-02
J_g,I_g,IHELP,JNEQ, sphere-local
644 644 4 1 0.2341672678D+00 -.1179069863D-17
J_g,I_g,IHELP,JNEQ, local-local 2
Would you please look into this?
I can send you my debug code and case.struct file, if necessary.
Thanks a lot!
Best regards,
Guoping
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P.Blaha
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