[CP2K-user] [CP2K:17613] CEO_OPT TDDFT
Anna Hehn
hehnanna at gmail.com
Tue Sep 6 09:24:52 UTC 2022
Dear Yan,
yes please excuse, you're right that this is not a default option in the
trunk.
Please just add the following 3 lines in src/excited_states.F instead of
the already existing line 115:
NULLIFY (linres_section)
linres_section => section_vals_get_subs_vals(qs_env%input,"P
ROPERTIES%LINRES")
CALL response_equation(qs_env, p_env,ex_env%cpmos,unit_nr,lr
_section=linres_section)
also initializing the variable at the beginning of excited_state_energy
subroutine:
TYPE(section_vals_type), POINTER :: linres_section
You can also use my branch maxiter which I just generated and download it
from GitHub.
However, I would also consider modifying your settings. As far as I know,
CENTER_COORDINATES should be used in combination with molecules and not
periodic systems. Also you could maybe check convergence of grids for your
system etc.
I hope this helps, again please excuse the inconvenience and let me know if
I can help with any further questions.
Best reagrds
Anna
Am So., 4. Sept. 2022 um 10:38 Uhr schrieb yan huang <
huangtingyanyi at gmail.com>:
> Dear Anna,
>
> Thank you very much for your reply! I have been added the MAX_ITER
> keyword (default : 50) in the LINRES section and set the value 300. But it
> didn't change the maximun number of excited stated forces iterations.
> &PROPERTIES
> &TDDFPT
> KERNEL FULL
> NSTATES 5
> MAX_ITER 300
> CONVERGENCE [eV] 1E-6
> RKS_TRIPLETS .F.
> &DIPOLE_MOMENTS
> DIPOLE_FORM BERRY
> &END DIPOLE_MOMENTS
> &XC
> &XC_FUNCTIONAL PBE
> &END XC_FUNCTIONAL
> &END XC
> &END TDDFPT
>
> &LINRES
> MAX_ITER 300
> &END LINRES
> &END PROPERTIES
> &END FORCE_EVAL
>
>
> 87 PCG F 0.40E-01 0.0000000203 1189.10
> 88 PCG F 0.15E-01 0.0000000073 1202.69
> 89 PCG F 0.32E-01 0.0000000106 1216.32
> 90 PCG F 0.30E-01 0.0000000073 1230.02
> 91 PCG F 0.24E-01 0.0000000145 1243.78
> 92 PCG F 0.26E-01 0.0000000052 1257.48
> 93 PCG F 0.81E-01 0.0000000051 1271.12
> 94 PCG F 0.71E-01 0.0000000069 1284.73
> 95 PCG F 0.30E-01 0.0000000066 1298.31
> 96 PCG F 0.38E-01 0.0000000046 1311.90
> 97 PCG F 0.82E-01 0.0000000042 1325.66
> 98 PCG F 0.44E-01 0.0000000064 1339.29
> 99 PCG F 0.25E-01 0.0000000046 1352.89
> 100 PCG F 0.23E-01 0.0000000068 1366.48
> The linear solver didn't converge! Maximum number of iterations reached.
> DEBUG:: Pz*dT 0.00157382 0.00048231
> 0.00736383
> DEBUG:: Pz*dHppl -0.00008937 -0.00004994
> -0.00067884
> DEBUG:: Pz*dHppnl -0.00001782 0.00017519
> 0.00369994
> DEBUG:: Force Pz*dHcore 0.00146663 0.00060756
> 0.01038493
> DEBUG:: Pz*dVhxc -0.00331493 -0.00167409
> -0.01979951
> DEBUG:: Vh(rhoz)*dncore -0.00513353 -0.00008315
> -0.02284556
> DEBUG:: Pin*dK*rhoz 0.00716620 0.00070356
> 0.02667802
> DEBUG:: Force Pin*V(rhoz) -0.00128226 -0.00105368
> -0.01596705
> DEBUG:: Wz*dS -0.00140176 0.00003803
> -0.00036498
> DEBUG:: Response Force -0.00121739 -0.00040810
> -0.00594710
> DEBUG:: Total Force -0.00121739 -0.00040810
> -0.00594710
>
> Best regards
>
>
>
> Yan Huang
> 在2022年9月4日星期日 UTC+8 08:01:07<hehn... at gmail.com> 写道：
>
>> 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 <
>> huangti... 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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>>>>>>>
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