[CP2K-user] GEO_OPT on single atom catalysts graphene structure
Hasan Al-Mahayni
hasanal... at gmail.com
Thu Jun 25 21:01:24 UTC 2020
Hi all,
I am trying to run geo_opt (with ASE python code) on a graphene structure
with Copper in the middle and two nitrogens. I use maximum force of 0.01 as
convergence criteria to start off. I included all the files below. My SCF
does not converge and my energies seem to be going crazy... What is wrong
with my input file?
These are the results:
Step Time Energy fmax
*Force-consistent energies used in optimization.
LBFGS: 0 16:50:20 9139.239727* 1687.8341
LBFGS: 1 16:52:29 13502.225247* 1231.9027
LBFGS: 2 16:54:31 11300.743617* 987.9389
LBFGS: 3 16:56:52 20088.494364* 1986.4853
Thanks,
Hasan.
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!!! Generated by ASE !!!
&MOTION
&GEO_OPT
MAX_ITER 400
OPTIMIZER LBFGS
&END GEO_OPT
&PRINT
&TRAJECTORY
FORMAT XYZ
&END TRAJECTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&STRESS_TENSOR ON
&END STRESS_TENSOR
&END PRINT
&DFT
UKS .TRUE.
WFN_RESTART_FILE_NAME cp2k-RESTART.wfn
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
NGRIDS 5
RELATIVE_CUTOFF 50
CUTOFF [eV] 4.081709419799999978e+03
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
METHOD GPW
EXTRAPOLATION USE_GUESS
&END QS
&SCF
EPS_SCF 1.0E-7
SCF_GUESS RESTART
CHOLESKY OFF
MAX_SCF 50
&OUTER_SCF F
EPS_SCF 1.0E-7
MAX_SCF 50
&END OUTER_SCF
&END SCF
&XC
FUNCTIONAL_ROUTINE NEW
DENSITY_CUTOFF 1.0e-12
GRADIENT_CUTOFF 1.0e-12
TAU_CUTOFF 1.0e-12
&XC_FUNCTIONAL
&PBE
&END PBE
&END XC_FUNCTIONAL
&END XC
&LS_SCF
MAX_SCF 50
&END LS_SCF
&END DFT
&SUBSYS
&COORD
Cu 9.342449999999999477e+00 1.006705000000000005e+01 1.006830000000000069e+01
C 6.222349999999999604e+00 5.943249999999999922e+00 1.093880000000000052e+01
C 5.164149999999999352e+00 8.254450000000000287e+00 1.144790000000000063e+01
C 7.281850000000000378e+00 5.216950000000000642e+00 1.001850000000000129e+01
C 8.650050000000000239e+00 5.934549999999999770e+00 1.019710000000000072e+01
C 6.107049999999999201e+00 7.434250000000000469e+00 1.051360000000000028e+01
C 7.474649999999999572e+00 8.067650000000000432e+00 1.062250000000000050e+01
C 5.113649999999999807e+00 9.741550000000000153e+00 1.095180000000000042e+01
C 6.554949999999999832e+00 1.035585000000000022e+01 1.084020000000000117e+01
C 5.244049999999999656e+00 1.203545000000000087e+01 9.269700000000000273e+00
C 9.806350000000000122e+00 5.305950000000000166e+00 9.391500000000000625e+00
C 1.111154999999999937e+01 6.111850000000000449e+00 9.726000000000000867e+00
C 8.495950000000000557e+00 7.382050000000000445e+00 9.773200000000000998e+00
C 9.776149999999999451e+00 8.132350000000000634e+00 1.007360000000000078e+01
C 7.433650000000000091e+00 9.473950000000000315e+00 1.007770000000000010e+01
C 6.423549999999999649e+00 1.181044999999999945e+01 1.023590000000000089e+01
C 7.713949999999999640e+00 1.233305000000000007e+01 9.447499999999999787e+00
C 5.059949999999999726e+00 1.357264999999999944e+01 9.096899999999999764e+00
C 6.337449999999999584e+00 1.424385000000000012e+01 8.552100000000001145e+00
C 1.232075000000000031e+01 5.475550000000000139e+00 9.036200000000000898e+00
C 1.361814999999999998e+01 6.255650000000000155e+00 9.372500000000000497e+00
C 1.097384999999999877e+01 7.634249999999999758e+00 9.329299999999999926e+00
C 1.230945000000000000e+01 8.405150000000000787e+00 9.721000000000000085e+00
N 1.116874999999999929e+01 1.063374999999999915e+01 1.004739999999999966e+01
N 8.920249999999999346e+00 1.195594999999999963e+01 1.007990000000000030e+01
C 1.011284999999999989e+01 1.262904999999999944e+01 9.641099999999999781e+00
C 7.552349999999999675e+00 1.388475000000000037e+01 9.434400000000000119e+00
C 8.842249999999999943e+00 1.459735000000000049e+01 8.940100000000001046e+00
C 1.336854999999999905e+01 7.454349999999999810e+00 1.033440000000000047e+01
C 1.472165000000000035e+01 8.197549999999999670e+00 1.045570000000000022e+01
C 1.215315000000000012e+01 9.731550000000000367e+00 1.062220000000000120e+01
C 1.356214999999999904e+01 1.041495000000000104e+01 1.052430000000000021e+01
C 1.117954999999999899e+01 1.200324999999999953e+01 1.048869999999999969e+01
C 1.251875000000000071e+01 1.262405000000000044e+01 1.020730000000000004e+01
C 9.992049999999998988e+00 1.411945000000000050e+01 9.874100000000000321e+00
C 1.136575000000000024e+01 1.478304999999999936e+01 9.573199999999999932e+00
C 1.460984999999999978e+01 9.524750000000000938e+00 1.122789999999999999e+01
C 1.355614999999999881e+01 1.187475000000000058e+01 1.105809999999999960e+01
C 1.494004999999999939e+01 1.251624999999999943e+01 1.080349999999999966e+01
C 1.245054999999999978e+01 1.412995000000000090e+01 1.052350000000000030e+01
C 1.384154999999999980e+01 1.474385000000000012e+01 1.026500000000000057e+01
C 1.489215000000000089e+01 1.402684999999999960e+01 1.116350000000000087e+01
&END COORD
&CELL
PERIODIC NONE
A 2.000000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00
B 0.000000000000000000e+00 2.000000000000000000e+01 0.000000000000000000e+00
C 0.000000000000000000e+00 0.000000000000000000e+00 2.000000000000000000e+01
&END CELL
&KIND C
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND Cu
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT cp2k
PRINT_LEVEL LOW
&END GLOBAL
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Step Time Energy fmax
LBFGS: 0 16:50:20 9139.239727* 1687.8341
LBFGS: 1 16:52:29 13502.225247* 1231.9027
LBFGS: 2 16:54:31 11300.743617* 987.9389
LBFGS: 3 16:56:52 20088.494364* 1986.4853
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