[gpaw-users] DFT+U-Failed to converge
Marcin Dulak
Marcin.Dulak at fysik.dtu.dk
Tue May 29 10:52:29 CEST 2012
Hi,
i would disable the DipoleCorrectionPoissonSolver in the optimization.
It's know to cause convergence troubles.
Best regards,
Marcin
On 05/24/12 18:53, Monica Garcia Mota wrote:
> Dear GPAW-users,
>
> I would like to calculate the binding energies of adsorbate species on MnO2(110) surface with RPBE+U (U=2).
>
> The jobs are starting from the optimized RPBE geometries but they can not get convergence when the U parameter is applied.
> I successfully converged the structure using U=1 for some cases, but the convergence fails again if I increase the U to U=2.
>
> I would appreciate any advice you can give me.
>
> Here is the script:
>
> atoms = read('../O-MnO2-001-2layu.gpw')
> calc = GPAW('../O-MnO2-001-2layu.gpw',poissonsolver=DipoleCorrectionPoissonSolver(PoissonSolver(),2))
>
> atoms.set_pbc((1,1,0))
>
> mask=[atom.tag<1 for atom in atoms]
> atoms.set_constraint(FixAtoms(mask=mask))
>
> calc.set(eigensolver='dav', maxiter=480,mixer=BroydenMixerSum(0.1,6),txt=calc_name,convergence={'eigenstates': 1e-6})
> e1 = calc.get_potential_energy()
>
> calc.write(gpwdat0)
>
> l=2
> U_ev=[2.0]
>
> scale=1
> store=0
>
> for j in range(len(U_ev)):
> for a in range(len(atoms)):
> if atoms[a].symbol == 'Mn':
> calc.hamiltonian.setups[a].set_hubbard_u(U_ev[j]/Hartree,l,scale,store)
>
> calc.scf.reset()
> calc.attach(calc.write, 2,name0+str(U_ev[j])+'.gpw')
>
> atoms.set_calculator(calc)
> traj = PickleTrajectory(name0+str(U_ev[j]),'w',atoms)
>
> qn = QuasiNewton(atoms,logfile = name0+str(U_ev[j])+'.log')
> qn.attach(traj)
> qn.run(fmax=0.05)
>
> e2 = calc.get_potential_energy()
> niter2 = calc.get_number_of_iterations()
> calc.write(name0 + str(U_ev[j]) + '.gpw')
>
> write(name0+str(U_ev[j])+'.xyz',atoms)
>
>
> and the last part of the output:
>
> iter: 353 03:45:45 -2.4 -1.8 -176.26914 5 214 -0.6522
> iter: 354 03:47:08 -2.8 -1.8 -176.77445 3 136 -0.8145
> iter: 355 03:48:58 -2.4 -1.8 -177.26662 4 264 -1.4467
> iter: 356 03:50:47 -2.0 -1.6 -175.59455 4 259 -0.0897
> iter: 357 03:52:11 -2.2 -1.8 -176.64283 3 145 -0.4278
> iter: 358 03:53:34 -2.8 -1.8 -175.27459 4 136 -0.3667
> iter: 359 03:54:58 -3.0 -1.9 -174.91091 4 144 -0.5833
> iter: 360 03:56:34 -2.8 -2.0 -174.93828 3 199 -1.4358
> iter: 361 03:57:57 -2.8 -2.0 -175.19963 4 140 -1.8777
> iter: 362 03:59:35 -2.5 -2.1 -175.90281 4 204 +0.3426
> iter: 363 04:00:47 -2.8 -1.8 -175.68958 4 90 +0.1266
> iter: 364 04:02:40 -2.5 -1.9 -178.40883 3 269 -0.0667
> iter: 365 04:04:21 -2.2 -1.6 -174.72345 5 226 -0.5828
> iter: 366 04:05:43 -3.4 -2.1 -174.99554 3 132 -1.9902
> iter: 367 04:07:06 -3.2 -2.1 -175.45046 3 137 -2.1659
> iter: 368 04:08:39 -2.9 -2.1 -177.11007 5 186 -1.7775
> iter: 369 04:10:28 -2.1 -1.8 -175.60064 6 259 -0.2767
> iter: 370 04:11:48 -2.7 -1.9 -174.99349 5 124 -0.6728
> iter: 371 04:13:38 -2.5 -2.0 -177.39503 3 264 -0.3327
> iter: 372 04:15:20 -2.4 -1.6 -174.78822 4 224 -0.9620
> iter: 373 04:16:41 -2.9 -2.2 -174.96188 4 130 -1.6781
> iter: 374 04:18:03 -3.4 -2.3 -175.26695 3 132 -2.1362
> iter: 375 04:19:25 -3.6 -2.1 -175.49114 3 134 -2.1599
> iter: 376 04:20:50 -3.2 -2.1 -175.00059 4 146 -2.0644
> iter: 377 04:22:19 -2.8 -2.3 -175.43969 3 166 -0.4797
> iter: 378 04:23:34 -2.9 -1.9 -175.67681 4 99 -0.5623
> iter: 379 04:25:24 -2.5 -1.9 -175.07616 4 226 -1.8010
> iter: 380 04:26:46 -3.0 -2.0 -176.01589 3 131 -2.0533
> iter: 381 04:28:20 -2.6 -2.0 -178.57608 3 191 -0.6120
> iter: 382 04:29:57 -2.5 -1.6 -175.23117 3 203 -2.0527
> iter: 383 04:31:22 -2.3 -2.1 -175.21228 4 150 -2.0948
> iter: 384 04:32:55 -2.3 -2.2 -175.24795 4 185 -0.7070
> iter: 385 04:34:10 -2.9 -1.9 -175.86214 4 101 -0.6654
> iter: 386 04:35:35 -2.8 -1.9 -175.10458 4 146 -1.2730
> iter: 387 04:36:57 -3.0 -1.9 -175.14400 3 134 -1.2789
> iter: 388 04:38:39 -2.4 -1.9 -177.79251 7 222 -1.3896
> iter: 389 04:39:59 -2.5 -1.6 -178.98921 3 129 -1.5875
> iter: 390 04:41:48 -2.2 -1.6 -176.86945 4 256 -2.0411
> iter: 391 04:43:24 -2.1 -1.6 -178.29883 7 202 -0.5392
> iter: 392 04:45:36 -1.3 -1.6 -177.09284 14 360 -0.7396
> iter: 393 04:47:02 -1.4 -1.6 -180.72445 7 151 -0.0044
> iter: 394 04:48:25 -2.0 -1.6 -180.58141 4 140 -0.1527
> iter: 395 04:50:16 -0.7 -1.6 -126.44499 11 269 -2.4162
> iter: 396 04:52:01 -0.7 -1.6 -78.36229 6 239 -2.5894
> iter: 397 04:53:45 -1.0 -1.6 -135.72346 7 235 -2.7295
> iter: 398 04:55:47 -0.7 -1.6 -174.27179 12 317 -1.8428
> iter: 399 04:57:18 -0.9 -1.7 -175.23055 5 176 -1.9691
> iter: 400 04:59:03 -1.6 -1.8 -177.02439 6 243 -2.1142
>
>
> Best regards,
> Monica
>
>
>
> ---
> Monica Garcia Mota, Ph.D.
>
> Department of Chemical Engineering
> Stanford University
> Stanford, CA 94305-5025
>
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
--
***********************************
Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk
***********************************
More information about the gpaw-users
mailing list