[CP2K-user] [CP2K:12523] DFT+U calculation with KPOINTS

[Jiapeng Liu]

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.



On Thursday, November 21, 2019 at 9:40:47 PM UTC+8, Jiapeng Liu wrote:
>
> 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
>
> On Thursday, November 21, 2019 at 9:18:09 PM UTC+8, Matthias Krack wrote:
>>
>> 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
>>
>>  
>>
>> *From:* c... at googlegroups.com <c... at googlegroups.com> *On Behalf Of *Jiapeng 
>> Liu
>> *Sent:* Donnerstag, 21. November 2019 12:51
>> *To:* cp2k <c... at googlegroups.com>
>> *Subject:* [CP2K:12523] DFT+U calculation with KPOINTS
>>
>>  
>>
>> 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.
>>
>> [image: WeChat Screenshot_20191121194541.png]
>>
>>  
>>
>> !*************************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
>>
>>  
>>
>>  
>>
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>> .
>>
>
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