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
This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:02 CET