[CP2K-user] [CP2K:19147] Re: Convergence of W-BCC

[Marcelo Albuquerque]

Dear Fabian,

Thank you for your clarification.

In fact, you're right. Not only that, other things should be defined in the
input.
After sniffing around the internet, I realized that the following keywords
were missing: STRESS_TENSOR (&FORC_EVAL), as you said, MAX_SCF (&DFT ->
&SCF), and PERIODIC XYZ (&SUBSYS -> &CELL).

I have fixed my input, and now it is working :D


Cheers,
Marcelo


On Thu, Jul 27, 2023 at 10:18 AM fabia... at gmail.com <fabianducry at gmail.com>
wrote:

> Dear Marcelo,
>
> you limit the number of iterations to 1 with "MAX_SCF 1". SCF needs to be
> properly converged before you can draw any conclusion about cutoff,
> rel_cutorr, or k-point convergence.
>
> Cheers,
> Fabian
>
> On Wednesday, 26 July 2023 at 22:33:18 UTC+2 Marcelo Albuquerque wrote:
>
>> Dear all,
>>
>> I'm trying to obtain the converged k-point grid (MONKHORST-PACK scheme)
>> of the alpha phase of W (BCC structure).
>> Beforehand, I converged both the CUTOFF and REL_CUTOFF. However, when it
>> comes to the K-POINT mesh, I'm getting the same Total Energy for each NxNxN
>> points, where N runs from 3 to 20.
>>
>> Does someone know what is going on here? I really appreciate any help to
>> understand this issue.
>> Here are the xyz file and my cp2k input.
>> 2
>> # File generated with Atomsk by malbuquerque on 2023-07-22 22:14:26
>> W  0.00000000  0.00000000  0.00000000
>> W  1.60206186  1.60206186  1.60206186
>>
>> &GLOBAL
>>   PROJECT ALPHA_W
>>   RUN_TYPE ENERGY
>>   PRINT_LEVEL MEDIUM
>> &END GLOBAL
>> &FORCE_EVAL
>>   METHOD Quickstep
>>   &DFT
>>     BASIS_SET_FILE_NAME BASIS_MOLOPT
>>     POTENTIAL_FILE_NAME GTH_POTENTIALS
>>     &MGRID
>>       CUTOFF 600
>>       REL_CUTOFF 60
>>     &END MGRID
>>     &KPOINTS
>>        SCHEME MONKHORST-PACK 20 20 20
>>     &END KPOINTS
>>     &QS
>>       EPS_DEFAULT 1.0E-12
>>     &END QS
>>     &SCF
>>       SCF_GUESS ATOMIC
>>       EPS_SCF 1.0E-8
>>       MAX_SCF 1
>>       ADDED_MOS 50
>>       CHOLESKY INVERSE
>>       &SMEAR ON
>>         METHOD FERMI_DIRAC
>>         ELECTRONIC_TEMPERATURE [K] 300
>>       &END SMEAR
>>       &DIAGONALIZATION
>>         ALGORITHM STANDARD
>>       &END DIAGONALIZATION
>>       &MIXING
>>         METHOD BROYDEN_MIXING
>>         ALPHA 0.4
>>         BETA 0.5
>>         NBROYDEN 8
>>       &END MIXING
>>     &END SCF
>>     &XC
>>       &XC_FUNCTIONAL PBE
>>       &END XC_FUNCTIONAL
>>       &VDW_POTENTIAL
>>         POTENTIAL_TYPE PAIR_POTENTIAL
>>         &PAIR_POTENTIAL
>>           TYPE DFTD3
>>           REFERENCE_FUNCTIONAL PBE
>>           PARAMETER_FILE_NAME
>> /home/malbuquerque/packages/cp2k-2023.1/data/dftd3.dat
>>         &END PAIR_POTENTIAL
>>       &END VDW_POTENTIAL
>>     &END XC
>>   &END DFT
>>   &SUBSYS
>>     &KIND W
>>       ELEMENT W
>>       BASIS_SET DZVP-MOLOPT-SR-GTH-q14
>>       POTENTIAL GTH-PBE-q14
>>     &END KIND
>>     &CELL
>>       SYMMETRY CUBIC
>>       A     3.20412372        0.00000000        0.00000000
>>       B     0.00000000        3.20412372        0.00000000
>>       C     0.00000000        0.00000000        3.20412372
>>     &END CELL
>>     &TOPOLOGY
>>        COORD_FILE_FORMAT XYZ
>>        COORD_FILE_NAME alpha_bcc_W_cl2.xyz
>>        CONN_FILE_FORMAT OFF
>>     &END TOPOLOGY
>>   &END SUBSYS
>>   &PRINT
>>     &TOTAL_NUMBERS  ON
>>     &END TOTAL_NUMBERS
>>   &END PRINT
>> &END FORCE_EVAL
>>
>>
>> Best regards,
>> Marcelo Albuquerque
>>
> --
> You received this message because you are subscribed to a topic in the
> Google Groups "cp2k" group.
> To unsubscribe from this topic, visit
> https://groups.google.com/d/topic/cp2k/fPDKghvnlHg/unsubscribe.
> To unsubscribe from this group and all its topics, send an email to
> cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/28a065a2-1f55-48b5-adb0-80df923efc7en%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/28a065a2-1f55-48b5-adb0-80df923efc7en%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
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+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAKg0AfXDcBCNzp6E8_S%3DYZ18xm1dgp6DpuDs5mddxh2Ut5f10A%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230727/76ac9b17/attachment-0001.htm>