undefined
Hello!
I found the source file. I have also learned that the .f9 was calculated with Crystal17, and that malloc happened in Props17, not in Props23 (I am likewise not sure whether the calculation that failed for my colleague was done using v17 or v23). This might have been a limitation of the machine that I was using, because the same calculation didn't crash with NEWK 36 72.
malloc.d12
I am sorry if that turns out irrelevant, and of no use in the current version of Crystal.
What is the point of setting any value of TOLINTEG past 20?
A quote from the manual:
CRYSTAL adopts truncation criteria for Coulomb and exchange sums: to remove them,
in input block 3 insert:
TOLINTEG
20 20 20 20 20
Or is this particular set of values a hard-coded switch, like the line "99 0" that terminates the basis set input?
Dear Aleks,
thank you for helpful suggestoins! The issue of divergence slipped past my attention, as a very similar calculation -- started from the same geometry, with the same values of FDOCCUP and SPINLOCK, but without NODIIS and EIGSHIFT -- converged in just 31 SCF cycles.
I tested your suggestion of adding to this input FMIXING (I went with 65%) and increasing TOLINTEG to 9 9 9 11 20, but it still diverges:
CYC 0 ETOT(AU) -3.272838921072E+04 DETOT -3.27E+04 tst 0.00E+00 PX 1.00E+00
CYC 1 ETOT(AU) -3.265248439176E+04 DETOT 7.59E+01 tst 0.00E+00 PX 1.00E+00
CYC 2 ETOT(AU) -3.264532086387E+04 DETOT 7.16E+00 tst 3.64E-01 PX 9.98E-01
CYC 3 ETOT(AU) -3.265874325232E+04 DETOT -1.34E+01 tst 1.16E+00 PX 2.45E+00
CYC 4 ETOT(AU) -3.264891945690E+04 DETOT 9.82E+00 tst 7.87E-01 PX 2.27E+00
CYC 5 ETOT(AU) -3.254860144024E+04 DETOT 1.00E+02 tst 4.49E-01 PX 2.71E+01
CYC 6 ETOT(AU) -3.058859793674E+04 DETOT 1.96E+03 tst 3.20E+00 PX 3.32E+02
CYC 7 ETOT(AU) -2.155342398855E+04 DETOT 9.04E+03 tst 3.59E+03 PX 1.30E+03
CYC 8 ETOT(AU) -1.061409920226E+04 DETOT 1.09E+04 tst 6.90E+03 PX 6.97E+02
CYC 9 ETOT(AU) -1.534233758958E+04 DETOT -4.73E+03 tst 6.48E+03 PX 6.91E+02
CYC 10 ETOT(AU) -2.109155329839E+04 DETOT -5.75E+03 tst 2.31E+04 PX 5.40E+02
...
CYC 20 ETOT(AU) -2.714221021396E+04 DETOT 1.99E+01 tst 1.56E+02 PX 3.07E+02
CYC 21 ETOT(AU) -2.682694963926E+04 DETOT 3.15E+02 tst 7.09E+01 PX 2.97E+02
I guess, there is just no simple way of forcing a particular spin configuration AND a particular charge state to an ion 
Here is an old input that caused malloc on two different computer systems (I think one of these was Cineca, but that one was run for me by my colleague). I do not need the result of this calculation anymore, but I was told to share it during Crystal school this autumn.
malloc.d3
sb_wyckoff_tzvp.f9
Hello!
I was running several jobs with different combinations of FDOCCUP, SPINLOCK, and EIGSHIFT. I abandoned most of them, but two crashed with an error message that I have never seen before. All jobs were using the same external geometry file.