[CP2K-user] [CP2K:17630] CEO_OPT TDDFT
yan huang
huangtingyanyi at gmail.com
Thu Sep 8 09:40:45 UTC 2022
Dear Anna,
Thank you very much for your reply! I have been added the following 3 lines
in src/excited_states.F instead of the already existing line 115:
IF (dft_control%qs_control%semi_empirical) THEN
NULLIFY (linres_section)
linres_section =>
section_vals_get_subs_vals(qs_env%input,"PROPERTIES%LINRES")
CALL response_equation(qs_env,
p_env,ex_env%cpmos,unit_nr,lr_section=linres_section)
ELSEIF (dft_control%qs_control%dftb) THEN
also initializing the variable at the beginning of excited_state_energy
subroutine:
TYPE(qs_p_env_type), POINTER :: p_env
TYPE(section_vals_type), POINTER :: linres_section
After recompiling and reinstalling, I still can't fix the problem changing
the maximun number of excited stated forces iterations . Can you give me
the link to your GitHub?
And is the position of LINRES section right?
&END TDDFPT
&LINRES
MAX_ITER 300
&END LINRES
&END PROPERTIES
Best regards
Yan Huang
在2022年9月6日星期二 UTC+8 17:25:06<hehn... at gmail.com> 写道：
> 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 <huangti... 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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