[CP2K-user] [CP2K:17597] CEO_OPT TDDFT
yan huang
huangtingyanyi at gmail.com
Sun Sep 4 08:37:58 UTC 2022
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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