Hello,
I'm having an issue running running ridft using PEECM. The error I get is:
# of cells of 1st FMM zone: 123
# of PCs in 1st FMM zone: 4960
quit: process 0 failing ...
MODTRACE: no modules on stack
Cell mismatch in nfpcstf (3)
ridft ended abnormally
I'm not sure what this "cell mismatch" is referring to. If you look at the output below, I made sure that the PC cluster (the section removed from the lattice) has the same coordinates as the QM cluster.
I also have a question related to the charge of the system: In the EHT guess if in your coord file you have a QM system surrounded by cations (represented by ECPs) is the charge of the system defined by the charge of the cations only? Or the total charge of the QM system and cations?
What about a coord file with the QM, ECPs, and point charges ? How would you define the charge of this system?
Thanks.
+--------------------------------------------------+
| EMBEDDING IN PERIODIC POINT CHARGES
| M. Sierka and A. Burow |
+--------------------------------------------------+
+------------------------ Parameters ------------------------+
-------------------------------------------------------------
Maximum multipole moment used : 25
Multipole precision parameter : 1.0000E-08
Minimum separation between cells : 2.0000E+00
+-----------------------------------------------------------+
Charge Neutrality tolerance : 0.1000000D-04
Total charge : 0.0000000D+00
Cell vectors (au):
7.87713442 0.00000000 0.00000000
0.00000000 7.87713442 0.00000000
0.00000000 0.00000000 7.87713442
+--------------------------------------------------+
| Coordinates of all systems centered about cell 0 |
+--------------------------------------------------+
Redefined unit cell content (au):
Label Cartesian Coordinates Charge
Ni 5.90785081 5.90785081 5.90785081 2.000000
Ni 5.90785081 5.90785081 5.90785081 2.000000
Ni 5.90785081 5.90785081 5.90785081 2.000000
O 1.96928360 5.90785081 5.90785081 -2.000000
Ni 5.90785081 5.90785081 5.90785081 2.000000
O 1.96928360 5.90785081 5.90785081 -2.000000
O 5.90785081 1.96928360 5.90785081 -2.000000
O 5.90785081 1.96928360 5.90785081 -2.000000
Ni 1.96928360 1.96928360 5.90785081 2.000000
O 5.90785081 5.90785081 1.96928360 -2.000000
O 5.90785081 5.90785081 1.96928360 -2.000000
Ni 1.96928360 5.90785081 1.96928360 2.000000
O 5.90785081 5.90785081 1.96928360 -2.000000
O 5.90785081 5.90785081 1.96928360 -2.000000
Ni 1.96928360 5.90785081 1.96928360 2.000000
Ni 5.90785081 5.90785081 5.90785081 2.000000
Ni 5.90785081 5.90785081 5.90785081 2.000000
O 1.96928360 5.90785081 5.90785081 -2.000000
O 5.90785081 5.90785081 1.96928360 -2.000000
Ni 5.90785081 1.96928360 1.96928360 2.000000
O 5.90785081 5.90785081 1.96928360 -2.000000
Ni 5.90785081 1.96928360 1.96928360 2.000000
Ni 5.90785081 5.90785081 5.90785081 2.000000
O 5.90785081 1.96928360 5.90785081 -2.000000
O 5.90785081 5.90785081 1.96928360 -2.000000
O 5.90785081 5.90785081 1.96928360 -2.000000
Ni 1.96928360 5.90785081 1.96928360 2.000000
Ni 5.90785081 1.96928360 1.96928360 2.000000
O 1.96928360 1.96928360 1.96928360 -2.000000
Ni 1.96928360 5.90785081 1.96928360 2.000000
Ni 5.90785081 1.96928360 1.96928360 2.000000
O 1.96928360 1.96928360 1.96928360 -2.000000
Ni 5.90785081 5.90785081 5.90785081 2.000000
O 1.96928360 5.90785081 5.90785081 -2.000000
O 5.90785081 1.96928360 5.90785081 -2.000000
Ni 1.96928360 1.96928360 5.90785081 2.000000
O 1.96928360 5.90785081 5.90785081 -2.000000
O 1.96928360 5.90785081 5.90785081 -2.000000
Ni 1.96928360 1.96928360 5.90785081 2.000000
Ni 1.96928360 5.90785081 1.96928360 2.000000
Ni 1.96928360 5.90785081 1.96928360 2.000000
O 1.96928360 5.90785081 5.90785081 -2.000000
Ni 1.96928360 5.90785081 1.96928360 2.000000
Ni 1.96928360 5.90785081 1.96928360 2.000000
O 1.96928360 1.96928360 1.96928360 -2.000000
O 1.96928360 1.96928360 1.96928360 -2.000000
O 1.96928360 5.90785081 5.90785081 -2.000000
Ni 1.96928360 1.96928360 5.90785081 2.000000
O 5.90785081 1.96928360 5.90785081 -2.000000
O 5.90785081 1.96928360 5.90785081 -2.000000
Ni 1.96928360 1.96928360 5.90785081 2.000000
Ni 5.90785081 1.96928360 1.96928360 2.000000
Ni 5.90785081 1.96928360 1.96928360 2.000000
O 5.90785081 1.96928360 5.90785081 -2.000000
Ni 5.90785081 1.96928360 1.96928360 2.000000
Ni 5.90785081 1.96928360 1.96928360 2.000000
O 1.96928360 1.96928360 1.96928360 -2.000000
O 1.96928360 1.96928360 1.96928360 -2.000000
O 5.90785081 1.96928360 5.90785081 -2.000000
Ni 1.96928360 1.96928360 5.90785081 2.000000
Ni 1.96928360 1.96928360 5.90785081 2.000000
O 1.96928360 1.96928360 1.96928360 -2.000000
O 1.96928360 1.96928360 1.96928360 -2.000000
Ni 1.96928360 1.96928360 5.90785081 2.000000
PC cluster transformed to the center of cell 0 (au):
Label Cartesian Coordinates Cell Indices
Ni -1.96928360 -1.96928360 5.90785081 -1 -1 0
Ni -1.96928360 5.90785081 5.90785081 -1 0 0
Ni 5.90785081 5.90785081 5.90785081 0 0 0
O 1.96928360 5.90785081 5.90785081 0 0 0
Ni 5.90785081 -1.96928360 5.90785081 0 -1 0
O 1.96928360 -1.96928360 5.90785081 0 -1 0
O 5.90785081 1.96928360 5.90785081 0 0 0
O -1.96928360 1.96928360 5.90785081 -1 0 0
Ni 1.96928360 1.96928360 5.90785081 0 0 0
O 5.90785081 5.90785081 1.96928360 0 0 0
O -1.96928360 5.90785081 1.96928360 -1 0 0
Ni 1.96928360 5.90785081 1.96928360 0 0 0
O 5.90785081 -1.96928360 1.96928360 0 -1 0
Ni 5.90785081 1.96928360 1.96928360 0 0 0
O -1.96928360 -1.96928360 1.96928360 -1 -1 0
Ni 1.96928360 -1.96928360 1.96928360 0 -1 0
Ni -1.96928360 1.96928360 1.96928360 -1 0 0
O 1.96928360 1.96928360 1.96928360 0 0 0
O 9.84641802 -1.96928360 5.90785081 1 -1 0
O 9.84641802 5.90785081 5.90785081 1 0 0
Ni 9.84641802 1.96928360 5.90785081 1 0 0
Ni 9.84641802 5.90785081 1.96928360 1 0 0
Ni 9.84641802 -1.96928360 1.96928360 1 -1 0
O 9.84641802 1.96928360 1.96928360 1 0 0
O -1.96928360 9.84641802 5.90785081 -1 1 0
O 5.90785081 9.84641802 5.90785081 0 1 0
Ni 1.96928360 9.84641802 5.90785081 0 1 0
Ni 5.90785081 9.84641802 1.96928360 0 1 0
Ni -1.96928360 9.84641802 1.96928360 -1 1 0
O 1.96928360 9.84641802 1.96928360 0 1 0
Ni 9.84641802 9.84641802 5.90785081 1 1 0
O 9.84641802 9.84641802 1.96928360 1 1 0
QM cluster transformed to the center of cell 0 (au):
Atom Cartesian Coordinates
ni -1.96928361 -1.96928361 5.90785081
ni -1.96928361 5.90785081 5.90785081
ni 5.90785081 5.90785081 5.90785081
o 1.96928360 5.90785081 5.90785081
ni 5.90785081 -1.96928361 5.90785081
ni 1.96928360 -1.96928361 5.90785081
o 5.90785081 1.96928360 5.90785081
ni -1.96928361 1.96928360 5.90785081
ni 1.96928360 1.96928360 5.90785081
ni 5.90785081 5.90785081 1.96928361
ni -1.96928361 5.90785081 1.96928361
ni 1.96928360 5.90785081 1.96928361
ni 5.90785081 -1.96928361 1.96928361
ni 5.90785081 1.96928360 1.96928361
ni -1.96928361 -1.96928361 1.96928361
ni 1.96928360 -1.96928361 1.96928361
ni -1.96928361 1.96928360 1.96928361
ni 1.96928360 1.96928360 1.96928361
ni 9.84641801 -1.96928361 5.90785081
ni 9.84641801 5.90785081 5.90785081
ni 9.84641801 1.96928360 5.90785081
ni 9.84641801 5.90785081 1.96928361
ni 9.84641801 -1.96928361 1.96928361
ni 9.84641801 1.96928360 1.96928361
ni -1.96928361 9.84641801 5.90785081
ni 5.90785081 9.84641801 5.90785081
ni 1.96928360 9.84641801 5.90785081
ni 5.90785081 9.84641801 1.96928361
ni -1.96928361 9.84641801 1.96928361
ni 1.96928360 9.84641801 1.96928361
ni 9.84641801 9.84641801 5.90785081
ni 9.84641801 9.84641801 1.96928361
Extensions and centers of shell-pairs:
number of shells with a single center: 480
number of shells with double centers: 12
Size of the simulation box: 7.87713 a.u.
Radius of 1st FMM zone: 23.63140 a.u.
Radius of QM cluster: 20.92333 a.u.
Radius of PC cluster: 8.58391 a.u.
Final radius of 1st FMM zone: 23.63140 a.u.
# of cells of 1st FMM zone: 123
# of PCs in 1st FMM zone: 4960
quit: process 0 failing ...
MODTRACE: no modules on stack
Cell mismatch in nfpcstf (3)
ridft ended abnormally
