kfopvr: Attempt to open unknown variable : qscal_A

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kfopvr: Attempt to open unknown variable : qscal_A

From: Andrey V. Tutukin <tut_at_email.domain.hidden>
Date: Tue, 1 Jul 2003 20:13:06 +0400 (MSD)

Dear ADF users and developers,

Could you help me with the following error:

---
kfopvr: Attempt to open unknown variable : qscal_A
---
Actually I'm trying to run the task which was already done a year ago to 
be sure that everything is still working for me. The ADF version now is
Amsterdam Density Functional  (ADF)         2002.01   28 Februari, 2002
and it was
 Amsterdam Density Functional  (ADF)         2000.02   17 July, 2000 
one year ago. You can see the script/input below. "uname -a" is "HP-UX 
pico B.11.11 U 9000/800 604309392 unlimited-user license".
--------------------
adf -d -n $NCPUS <<eor >energy.out
Title W, ZORA scalar, >4d(W) pw91x+pw91c
atoms
W   0.0   0.0   0.0
end
fragments
W   w.t21
end
relativistic scalar zora
corepotentials wcl.rel ++
W  1
end
xc
   LDA   VWN
   GGA   PW91
end
unrestricted
charge 0 4
occupations
s 2 // 2
p 3 // 3
d 4 // 0
f 7 // 7
end
geometry SP
end
scf
converge 0.00000001
mix      0.1
diis     ok=0.001 cyc=58
lshift=0.1
end
integration=8
eor
#-------------------------------------------------------
Thank you in advance!
-- 
With the best regards,
Andrey.
Received on 2003-07-01 18:11:49

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