Thanks!
I corrected the input by including 'DFT' before xc b3lyp.
Here's the latest error i received:
Non-variational initial energy
------------------------------
Total energy = -2228.208898
1-e energy = -11498.711514
2-e energy = 5000.573294
HOMO = -0.244912
LUMO = -0.029180
Time after variat. SCF: 25.5
Time prior to 1st pass: 25.5
Grid_pts file = ./PO1DFT1.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 176 Max. recs in file = 4099025
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 24.00 23996640
Stack Space remaining (MW): 78.64 78635869
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2220.7493438715 -6.49D+03 1.90D-02 4.67D+00 77.7
d= 0,ls=0.0,diis 2 -2218.8258627910 1.92D+00 1.58D-02 2.24D+01 142.2
ME = 0 Exiting via
0:0: peigs error: mxpend:: 0
(rank:0 hostname:wn-gb-001.biruni.upm.my pid:8258):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
ME = 1 Exiting via
1:1: peigs error: mxpend:: 0
(rank:1 hostname:wn-gb-001.biruni.upm.my pid:8259):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
ME = 2 Exiting via
2:2: peigs error: mxpend:: 0
(rank:2 hostname:wn-gb-001.biruni.upm.my pid:8260):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
ME = 3 Exiting via
3:3: peigs error: mxpend:: 0
(rank:3 hostname:wn-gb-001.biruni.upm.my pid:8261):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
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