[CP2K-user] [CP2K:17595] CEO_OPT TDDFT
yan huang
huangtingyanyi at gmail.com
Sat Sep 3 09:52:09 UTC 2022
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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