Hi,

from a quick look at your input/output files, it doesn't seem that the intel error is the final one, as the code started struggling with converging the SCF solution. You can monitor the behaviour with each cycle, where at cycle 8 you end up with:

...
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT      TELAPSE      156.79 TCPU      151.49
 CYC   8 ETOT(AU)                 NaN DETOT       NaN tst  7.97E+01 PX  1.03E+02
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF    TELAPSE      157.35 TCPU      152.05
...

after which the code stops. Without unnecessarily repetition, I would rather point you to a great source itself:
https://tutorials.crystalsolutions.eu/tutorial.html?td=SCF_conv&tf=conv_tut

Give a shout if you still struggle after trying those things.
And perhaps this part could be moved to the geometry optimization sub-topic.

Cheers,
A

Dear Gryffindor,

I had a quick look at your input/output files. You have increased the number of cycles for which the number of (up-down) electrons will be fixed, without increased the actual number of SCF cycles. This can be done with the MAXCYCLE keyword. For example, in your input file:

...
SHRINK
1 1
MAXCYCLE
200
SPINLOCK
0 100
...

You can always verify that by checking the exact value in the output file, which in your case reads:

...
*******************************************************************************
 MAX NUMBER OF SCF CYCLES      50  CONVERGENCE ON DELTAP        10**-16               <---
 WEIGHT OF F(I) IN F(I+1)      30% CONVERGENCE ON ENERGY        10**- 6
 SHRINK. FACT.(MONKH.)    1  1  1  NUMBER OF K POINTS IN THE IBZ      1
 SHRINKING FACTOR(GILAT NET)    1  NUMBER OF K POINTS(GILAT NET)      1
 *******************************************************************************
...

Also, a final note, care is advised to not have the number of SPINLOCK cycles for too long as you might converge while locking is active. Ideally, the SPINLOCK directive should remain active until the SCF process has found a numerically stable path along for which the system converges to the required configuration.

Hope this helps,
Cheers,
Aleks

Hi,
if you could add your input/output files or something like screenshots of the same, that could be a good start for debugging!
Cheers,
A