DFT+U calculation with KPOINTS

Jiapeng Liu

unread,

Nov 21, 2019, 6:50:39 AM11/21/19

to cp2k

Dear CP2K users,

I would like to perform a DFT+U calculation with LaFeO3 perovskite. However, I have met the following error for KPOINTS setting and I am not sure where is the problem from. Could you kindly help me with this? It would be significantly appreciated for your help.

Another question is that is it ok to set two BASIS_SET_FILE_NAME within one input file, as I checked that there is no basis set for La in the BASIS_MOLOPT file.

For your reference, I run this calculation on my laptop with cp2k.popt version 5.1. I also attach the input file here for your information. Thanks.

!*************************GLOBAL SETTINGS**********************************

&GLOBAL

PRINT_LEVEL LOW

PROJECT_NAME lfo_rlx

RUN_TYPE CELL_OPT

SAVE_MEM T

&END GLOBAL

!*************************MOTION SETTINGS**********************************

&MOTION

&CELL_OPT

OPTIMIZER LBFGS

TYPE DIRECT_CELL_OPT

&END CELL_OPT

&END MOTION

!************************FORCE_EVAL SETTINGS********************************

&FORCE_EVAL

STRESS_TENSOR ANALYTICAL

METHOD QS

!********************FORCE_EVAL -> DFT SETTINGS*****************************

&DFT

BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL

BASIS_SET_FILE_NAME BASIS_MOLOPT

POTENTIAL_FILE_NAME GTH_POTENTIALS

UKS T

CHARGE 0

PLUS_U_METHOD MULLIKEN

!****************FORCE_EVAL -> DFT -> SCF SETTINGS**************************

&SCF

ADDED_MOS 100

MAX_SCF 200

EPS_SCF 1.0E-6

SCF_GUESS RESTART

&DIAGONALIZATION T

ALGORITHM STANDARD

&END DIAGONALIZATION

&OUTER_SCF

EPS_SCF 1.0E-5

MAX_SCF 5

&END OUTER_SCF

&SMEAR T

METHOD FERMI_DIRAC

ELECTRONIC_TEMPERATURE [K] 300

&END SMEAR

&MIXING T

METHOD PULAY_MIXING

ALPHA 0.1

BETA [bohr^-1] 0.001

NMIXING 5

NBUFFER 8

&END MIXING

&END SCF

!****************FORCE_EVAL -> DFT -> QS SETTINGS***************************

&QS

EPS_DEFAULT 1.0E-12

EXTRAPOLATION USE_GUESS

METHOD GAPW

&END QS

!***************FORCE_EVAL -> DFT -> GRID SETTINGS**************************

&MGRID

NGRIDS 5

CUTOFF [Ry] 600

REL_CUTOFF [Ry] 60

&END MGRID

!*****************FORCE_EVAL -> DFT -> XC SETTINGS**************************

&XC

FUNCTIONAL_ROUTINE NEW

&XC_FUNCTIONAL PBE

&END XC_FUNCTIONAL

&END XC

!***************FORCE_EVAL -> DFT -> POISSON SETTINGS************************

&POISSON

POISSON_SOLVER PERIODIC

PERIODIC XYZ

&END POISSON

!***************FORCE_EVAL -> DFT -> KPOINTS SETTINGS************************

&KPOINTS

SCHEME MONKHORST-PACK 2 2 2

FULL_GRID .TRUE.

&END KPOINTS

&END DFT

!********************FORCE_EVAL -> SUBSYS SETTINGS***************************

&SUBSYS

&CELL

ABC [angstrom] 7.91435 7.91435 7.91435

ALPHA_BETA_GAMMA [deg] 90 90 90

PERIODIC XYZ

&END CELL

&KIND La

ELEMENT La

BASIS_SET DZVP-MOLOPT-SR-GTH

POTENTIAL GTH-PBE-q11

&END KIND

&KIND Fe

ELEMENT Fe

BASIS_SET DZVP-MOLOPT-SR-GTH

POTENTIAL GTH-PBE-q16

MAGNETIZATION 2.0

&DFT_PLUS_U T

L 2

U_MINUS_J [eV] 5.3

&END DFT_PLUS_U

&END KIND

&KIND O

ELEMENT O

BASIS_SET DZVP-MOLOPT-SR-GTH

POTENTIAL GTH-PBE-q6

&END KIND

&TOPOLOGY

COORD_FILE_NAME lfo_222.xyz

COORD_FILE_FORMAT XYZ

&END TOPOLOGY

&END SUBSYS

!********************FORCE_EVAL -> PRINT SETTINGS****************************

&PRINT

&FORCES ON

&END FORCES

&END PRINT

&END FORCE_EVAL

Jiapeng Liu

unread,

Nov 21, 2019, 6:52:41 AM11/21/19

to cp2k

The error is posted here for a clear check.

*******************************************************************************

* ___ *

* / \ *

* [ABORT] *

* \___/ Method not implemented for k-points *

* | *

* O/| *

* /| | *

* / \ kpoint_transitional.F:49 *

*******************************************************************************

===== Routine Calling Stack =====

8 init_scf_run

7 qs_energies

6 qs_forces

5 cp_eval_at

4 cp_opt_gopt_step

3 geoopt_lbfgs

2 cp_cell_opt

1 CP2K

WeChat Screenshot_20191121194541.png

Krack Matthias (PSI)

unread,

Nov 21, 2019, 8:18:09 AM11/21/19

to cp2k

Hi

The error message is quite clear. You selected a combination of input options/methods which is not available with cp2k 5.1, e.g. k points are not implemented for DFT+U and there might be other options that are not implemented with k points, too. That’s also the case for the current cp2k development version.

Matthias

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/e04738a1-a645-4c6a-9fe0-f28c222fb0f7%40googlegroups.com.

Jiapeng Liu

unread,

Nov 21, 2019, 8:40:47 AM11/21/19

to cp2k

Dear Matthias,

Thanks for your reply, it also explains why no error occurs when I remove the KPOINTS setting. For my other question, is it ok to repeat two BASIS_SET_FILE_NAME parameters there, and can you kindly help me check if my input is ok for DFT+U calculations? Thanks for your kind help.

Regards,

Jiapeng

To unsubscribe from this group and stop receiving emails from it, send an email to cp...@googlegroups.com.

Jiapeng Liu

unread,

Nov 21, 2019, 10:24:23 AM11/21/19

to cp2k

I post the modified input file for DFT+U calculations here and would like to anyone can help me on the convergence problem of SCF running. Actually, I erase the KPOINTS setting and it works. However, for the first scf running, the energy seems just oscillate and does not converge even after 60 steps. Since there are only 10 atoms, I expect it to converge very fast. Can anyone help me with this? Thanks for your kind help.