[CP2K-user] [CP2K:17595] CEO_OPT TDDFT
Anna Hehn
hehnanna at gmail.com
Sun Sep 4 00:00:52 UTC 2022
Dear Yan,
there is a MAX_ITER keyword in the LINRES section of the PROPERTIES section
(and also in the TDDFPT section).
The number of max SCF cycles in OUTER_SCF should be chosen as large as
needed and in the inner SCF the number should be smaller, so the other way
around.
Maybe one could also try different optimizers like DIIS.
Best regards,
Anna
Am Sa., 3. Sept. 2022 um 11:52 Uhr schrieb yan huang <
huangtingyanyi at gmail.com>:
> Dear Anna,
>
> Thank you very much for your reply! Recently, I calculated the structure
> of excited states for my system. Because of the large system, I used the
> PBE functional instead of the hybrid functional. But I found excited stated
> forces reach the maximun number of iterations, did't converge. I want to
> konw how to increase the the maximun number of iterations (default : 100)?
>
> the inp file、out file and xyz file have been attatced.
>
>
> 92 PCG F 0.13E-01 0.0000000422 1245.73
> 93 PCG F 0.39E-01 0.0000000362 1259.35
> 94 PCG F 0.37E-01 0.0000000446 1272.88
> 95 PCG F 0.24E-01 0.0000000310 1286.32
> 96 PCG F 0.47E-01 0.0000000218 1299.98
> 97 PCG F 0.44E-01 0.0000000422 1313.46
> 98 PCG F 0.11E-01 0.0000000248 1327.00
> 99 PCG F 0.40E-01 0.0000000205 1340.44
> 100 PCG F 0.23E-01 0.0000000206 1353.98
> The linear solver didn't converge! Maximum number of iterations reached.
> DEBUG:: Pz*dT 0.02698408 0.01755403
> 0.08408835
> DEBUG:: Pz*dHppl -0.00172389 -0.00192144
> -0.00758440
> DEBUG:: Pz*dHppnl 0.00203508 0.00898434
> 0.03836144
> DEBUG:: Force Pz*dHcore 0.02729528 0.02461693
> 0.11486539
> DEBUG:: Pz*dVhxc -0.05201569 -0.05475358
> -0.22575630
> DEBUG:: Vh(rhoz)*dncore -0.08077092 -0.03255382
> -0.27401921
> DEBUG:: Pin*dK*rhoz 0.09644318 0.04774496
> 0.32286211
> DEBUG:: Force Pin*V(rhoz) -0.03634344 -0.03956245
> -0.17691341
> DEBUG:: Wz*dS -0.00842473 0.00079797
> -0.00826806
> DEBUG:: Response Force -0.01747288 -0.01414755
> -0.07031609
> DEBUG:: Total Force -0.01747288 -0.01414755
> -0.07031609
>
>
>
> Best regards
>
>
>
> Yan Huang
>
> 在2022年8月29日星期一 UTC+8 05:44:39<hehn... at gmail.com> 写道：
>
>> Dear Yan,
>>
>> please excuse the late reply. Yes, the structure of the state that is
>> optimized is printed in the xyz file.
>>
>> Best regards
>>
>> Anna
>>
>>
>> Am Sa., 27. Aug. 2022 um 06:14 Uhr schrieb yan huang <
>> huangti... at gmail.com>:
>>
>>> Dear Anna,
>>>
>>> Thank you very much for you reply! I run the example for the CP2K and
>>> get the opt-pos-1.xyz file. I want to know if the opt-pos-1.xyz is
>>> the excited-state structure?
>>> the inp file、out file and xyz file have been attatced.
>>>
>>> best regards,
>>>
>>> Yan
>>>
>>> 在2022年8月25日星期四 UTC+8 19:05:15<hehn... at gmail.com> 写道：
>>>
>>>> Dear Yan,
>>>>
>>>> you should add the EXCITED_STATES section in the DFT section,
>>>> specifying the state to be optimized, and in the PROPERTIES section you can
>>>> define the kernel to be used. I would recommend to use an ADMM-approximated
>>>> hybrid functional kernel for high accuracy.
>>>> For more details have a look at the tutorial on the CP2K website,
>>>> https://www.cp2k.org/howto:tddft. Also you can find further exemplary
>>>> input files of corresponding publications on the Materials Cloud platform,
>>>> https://archive.materialscloud.org/record/2022.81.
>>>>
>>>> Let me know in case of further questions,
>>>>
>>>> best regards,
>>>>
>>>> Anna
>>>>
>>>> Am Do., 25. Aug. 2022 um 11:46 Uhr schrieb yan huang <
>>>> huangti... at gmail.com>:
>>>>
>>>>> Dear all,
>>>>>
>>>>> Now I want to get the first excited state structure, should I add the
>>>>> following lines in cp2k 9.1?
>>>>>
>>>>> &EXCITED_STATES
>>>>> STATE 1
>>>>> XC_KERNEL_METHOD BEST_AVAILABLE
>>>>> &END EXCITED_STATES
>>>>>
>>>>> Thanks & regards
>>>>> Best,
>>>>> Yan
>>>>>
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