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[求助]
Dmol3計算出現(xiàn)以下問題，請教原因
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=============================================================== Materials Studio DMol^3 version 6.0 compiled on Dec 8 2011 15:31:13 =============================================================== =============================================================== Density Functional Theory Electronic Structure Program Copyright (c) 2011, Accelrys Inc. All rights reserved. Cite work using this program as: B. Delley, J. Chem. Phys. 92, 508 (1990). B. Delley, J. Chem. Phys. 113, 7756 (2000). DMol^3 is available as part of Materials Studio. =============================================================== DATE: Jul 17 15:27:26 2013 This run uses 1 processors Message: License checkout of MS_dmol successful Message: License checkout of MS_dsolid successful Basis set is read from file: C:\PROGRA~1\Accelrys\MATERI~1.0\share\Resources\Quantum\DMol3\BASFILE_v3.5 no INCOOR file: try ZMAT no ZMAT file: try CAR Geometry is read from file: 3D_Atomistic.car INCOOR, atomic coordinates in au (for archive): ______________________________________________________________________>8 $cell vectors 188.97261249935897 0.00000000000000 0.00000000000000 0.00000000000001 188.97261249935897 0.00000000000000 0.00000000000001 0.00000000000001 188.97261249935897 $coordinates O 113.38357200472247 113.38357200472247 113.38357200472247 Ni 56.69178600236123 56.69178600236123 56.69178600236123 $end ______________________________________________________________________>8 N_atoms = 2 N_atom_types = 2 INPUT_DMOL keywords (for archive): ______________________________________________________________________>8 #Warning: no global confinement specs in BASFILE <-- # Task parameters <-- Calculate energy <-- Symmetry on <-- Max_memory 2048 <-- <-- # Electronic parameters <-- Spin_polarization restricted <-- Charge 0 <-- Basis dnd <-- Pseudopotential none <-- Functional gga(p91) <-- Aux_density octupole <-- Integration_grid medium <-- Occupation fermi <-- Cutoff_Global 4.0000 angstrom <-- Scf_density_convergence 1.0000e-005 <-- Scf_charge_mixing 0.2000 <-- Scf_iterations 5 <-- Scf_diis 6 pulay <-- Kpoints off <-- <-- # Print options <-- Print eigval_last_it <-- <-- # Calculated properties <-- ______________________________________________________________________>8 Publications of specific relevance to this calculation: Density functional: P91 exchange: Perdew, Physica B 172, 1 (1991) Fast Calculation of Electrostatics in Crystals and Large Molecules; Delley: J. Phys. Chem. 100, 6107 (1996) Calculation is Spin_restricted Lattice: translation vector [a0] 1 188.972612499 0.000000000 0.000000000 translation vector [a0] 2 0.000000000 188.972612499 0.000000000 translation vector [a0] 3 0.000000000 0.000000000 188.972612499 Cell volume 6748334.499 a0^3 Oxygen nbas= 1, z= 8, nrfn= 7, rcut= 7.56, e_ref= -0.056652 Ha rcore= 0.00 zval= 8.00 8.00 n=1 L=0 occ= 2.00 e= -18.910290Ha -514.5754eV n=2 L=0 occ= 2.00 e= -0.878265Ha -23.8988eV n=2 L=1 occ= 4.00 e= -0.332749Ha -9.0546eV n=2 L=0 occ= 0.00 e= -2.144810Ha -58.3633eV n=2 L=1 occ= 0.00 e= -1.593911Ha -43.3725eV n=3 L=2 occ= 0.00 e= -2.722219Ha -74.0754eV n=3 L=2 occ= 0.00 e= -1.388515Ha -37.7834eV eliminated Nickel nbas= 2, z= 28, nrfn= 10, rcut= 7.56, e_ref= -0.048447 Ha rcore= 0.00 zval= 28.00 28.00 n=1 L=0 occ= 2.00 e= -298.524979Ha -8123.2815eV n=2 L=0 occ= 2.00 e= -35.367745Ha -962.4057eV n=2 L=1 occ= 6.00 e= -30.879461Ha -840.2733eV n=3 L=0 occ= 2.00 e= -3.947630Ha -107.4205eV n=3 L=1 occ= 6.00 e= -2.577327Ha -70.1327eV n=3 L=2 occ= 8.00 e= -0.319162Ha -8.6848eV n=4 L=0 occ= 2.00 e= -0.183033Ha -4.9806eV n=3 L=2 occ= 0.00 e= -1.584163Ha -43.1073eV n=4 L=0 occ= 0.00 e= -0.955305Ha -25.9952eV n=4 L=1 occ= 0.00 e= -0.680063Ha -18.5055eV Symmetry orbitals C1 n norb representation 1 38 a total number of valence orbitals: 38 cell charge= 0.000000 active electron number 36.0 (without charge= 36.0 ) Integration in 3d (fixed mesh): ipa= 6 f3= F npri,iomax,iomin, thres, rmaxp, sp 0 6 1 0.00010 10.00 1.00 Integration points, checksum 0 8508 8508 35.999979 electrostatics has max memory requirements 3783.7 MB ( recipr: 29.1 MB) Unsuccessful allocation of 3767.6MB of memory. Not enough memory for: 513 loops with workspace arrays: 3783.7 MB electrostatics has max memory requirements 2690.8 MB ( recipr: 29.1 MB) Unsuccessful allocation of 2674.7MB of memory. Not enough memory for: 363 loops with workspace arrays: 2690.8 MB electrostatics has max memory requirements 1903.9 MB ( recipr: 29.1 MB) Unsuccessful allocation of 1887.8MB of memory. Not enough memory for: 255 loops with workspace arrays: 1903.9 MB electrostatics has max memory requirements 1350.2 MB ( recipr: 29.1 MB) Unsuccessful allocation of 1334.1MB of memory. Not enough memory for: 179 loops with workspace arrays: 1350.2 MB electrostatics has max memory requirements 956.7 MB ( recipr: 29.1 MB) real array elements, matrices vectors etc: 16.9 MB integer arrays : 0.3 MB min recommended for all-incl workspace : 519.6 MB Total memory allocated for arrays : 956.8 MB Total Energy Binding E Cnvgnce Time Iter Ef -1583.646319Ha -0.1950322Ha 3.68E-01 0.0m 1 Ef -1584.297085Ha -0.8457978Ha 7.97E-01 0.2m 2 Ef -1583.802853Ha -0.3515660Ha 6.35E-01 0.5m 3 Ef -1583.618417Ha -0.1671303Ha 6.43E-01 0.7m 4 Ef -1583.955366Ha -0.5040796Ha 5.83E-01 0.9m 5 Error: SCF iterations not converged in 5 iterations DELTE = 1.000000000000000E-008 Message: SCF not converging. Choose "Use Smearing" on DMol3 SCF panel or set "Occupation Thermal" in the input file. You may also need to change spin or use symmetry. Resubmit DMol3. Message: DMol3 job failed Error: DMol3 exiting DMol3.pl message: DMol3 job finished in 0 hr 1 min 0 sec. |
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