[CP2K-user] [CP2K:17642] CEO_OPT TDDFT
yan huang
huangtingyanyi at gmail.com
Sat Sep 10 08:21:14 UTC 2022
Dear Anna,
Thank you very much for your reply! I have been solved the problem
changing the maximun number of excited stated forces iterations . But I
found it more difficult to converge, and the value of convergence increase
with iterations.The two out files have been attached.
Iteration Method Restart Stepsize Convergence Time
------------------------------------------------------------------------------
1 CG F 0.00E+00 0.0010353714 0.36
2 CG F 0.52E+00 0.0007680304 6.90
3 CG F 0.37E+00 0.0012386086 13.18
4 CG F 0.33E+00 0.0015398605 19.51
5 CG F 0.20E+00 0.0014074471 25.64
6 CG F 0.16E+00 0.0015509455 32.12
7 CG F 0.15E+00 0.0022541178 38.48
8 CG F 0.11E+00 0.0030670538 45.10
9 CG F 0.83E-01 0.0037224131 51.86
10 CG F 0.65E-01 0.0044437804 58.47
11 CG F 0.53E-01 0.0053939725 64.81
12 CG F 0.44E-01 0.0066346043 71.04
13 CG F 0.36E-01 0.0082228215 77.33
14 CG F 0.30E-01 0.0102075903 83.70
15 CG F 0.26E-01 0.0125859742 90.71
16 CG F 0.22E-01 0.0152855073 97.42
17 CG F 0.18E-01 0.0181872107 103.65
18 CG F 0.16E-01 0.0211694290 110.23
19 CG F 0.14E-01 0.0241439294 116.45
20 CG F 0.12E-01 0.0270690365 122.81
21 CG F 0.10E-01 0.0299429363 129.07
22 CG F 0.92E-02 0.0327885753 135.68
23 CG F 0.83E-02 0.0356394345 142.06
24 CG F 0.74E-02 0.0385300372 148.71
25 CG F 0.67E-02 0.0414911888 155.12
26 CG F 0.61E-02 0.0445484675 161.36
27 CG F 0.56E-02 0.0477224413 167.55
28 CG F 0.52E-02 0.0510295412 174.13
29 CG F 0.48E-02 0.0544829974 180.44
30 CG F 0.44E-02 0.0580935825 186.76
31 CG F 0.41E-02 0.0618701028 193.16
32 CG F 0.38E-02 0.0658196763 199.75
33 CG F 0.36E-02 0.0699478695 206.10
34 CG F 0.34E-02 0.0742587654 212.47
35 CG F 0.32E-02 0.0787550188 218.85
36 CG F 0.30E-02 0.0834379381 225.58
Best regards
Yan Huang
在2022年9月8日星期四 UTC+8 18:06:11<hehn... at gmail.com> 写道：
> Dear Yan,
>
> yes I am sorry, I checked again and I forgot to tell you to initialize the
> routines. Please excuse the inconvenience.
> The link to the branch is: https://github.com/annahehn/cp2k/tree/maxiter.
> It is more or less the latest master.
>
> *diff --git a/src/excited_states.F b/src/excited_states.F*
>
> *index f06157953..581a029d1 100644*
>
> *--- a/src/excited_states.F*
>
> *+++ b/src/excited_states.F*
>
> @@ -34,6 +34,8 @@ MODULE excited_states
>
> USE response_solver, ONLY: response_equation,&
>
> response_force,&
>
> response_force_xtb
>
> + USE input_section_types, ONLY:
> section_vals_get_subs_vals,&
>
> + section_vals_type
>
> #include "./base/base_uses.f90"
>
>
>
> IMPLICIT NONE
>
> @@ -75,6 +77,7 @@ CONTAINS
>
> TYPE(qs_energy_type), POINTER :: energy
>
> TYPE(qs_force_type), DIMENSION(:), POINTER :: ks_force,
> lr_force
>
> TYPE(qs_p_env_type) :: p_env
>
> + TYPE(section_vals_type), POINTER ::
> linres_section
>
>
>
> CALL timeset(routineN, handle)
>
>
>
> @@ -107,7 +110,9 @@ CONTAINS
>
> CALL zero_qs_force(lr_force)
>
> CALL set_qs_env(qs_env, force=lr_force)
>
> !
>
> - CALL response_equation(qs_env, p_env, ex_env%cpmos, unit_nr)
>
> + 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)
>
> !
>
> CALL get_qs_env(qs_env, dft_control=dft_control)
>
> IF (dft_control%qs_control%semi_empirical) THEN
>
> Let me please know if installation then works and if this helps with
> converging the computation for your system, if not, I can try to have
> another look.
>
> Best regards,
>
> Anna
>
>
> Am Do., 8. Sept. 2022 um 11:40 Uhr schrieb yan huang <huangti... at gmail.com
> >:
>
>> 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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>>>>>>>>>> .
>>>>>>>>>>
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