JohnKendrick
I have had the same problem in a slightly different task. I have found a solution, but it may not work for your particular task: I have reduced the number of k-points.
I am modelling Mn5+ ion in a AlPO4 cell in which one P is replaced by Mn.
My input is
The same input with
SHRINK 8 8Produced the same error as yours, regardless of convergence tools (DIIS / NODIIS (in CPHF block) / buffer sizes / etc):
ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTIONS XX [some lines omitted] BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 7695.33 TCPU 7664.63 forrtl: severe (67): input statement requires too much data, unit 81, file /scratch/tmp_p267436_student/fort.81.pe11All running on a single machine: Dell EMC C6400 Server (2x20-Core Intel XEON Gold 6148 2.40GHz, 192GB RAM, 3x480GB SSD).