[CP2K-user] [CP2K:13908] TDDFT second derivatives

[Matt W]

As a workaround for now if you add

 EXCH_CORRECTION_FUNC PBEX

into the ADMM section the calculation runs (at least in the developer 
version).

Matt

On Sunday, September 20, 2020 at 8:44:17 AM UTC+1 andr... at epfl.ch 
wrote:

> Dear Prof, Hutter. 
>
> thank you for your email, I tried my input in the cp2k 5.1 and 6.1 and it 
> worked fine. I guess it should be an issue in the CP2K 7.1 version in 
> daint. 
>
>
> best, 
>
> Andres 
>
> On Sunday, 20 September 2020 at 02:39:00 UTC+2 ha... at gmail.com wrote:
>
>> Hi man,
>>
>> I got the same error while running with B3LYP (with the similar &XC 
>> section), looks like the &HF section does not support sec-derivatives ? 
>>
>> Let me know if you have solved this issue or not.
>>
>> Thx
>> Haibei
>> 在2020年9月16日星期三 UTC+8 下午9:18:46<jgh> 写道：
>>
>>> Hi 
>>> your &XC section works for me using the current trunk version. 
>>> I don't know if it's another part of your input or a recent fix 
>>> in the code that is responsible. 
>>>
>>> regards 
>>>
>>> Juerg Hutter 
>>> -------------------------------------------------------------- 
>>> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091> 
>>> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038> 
>>> Universität Zürich E-mail: h... at chem.uzh.ch 
>>> Winterthurerstrasse 190 
>>> CH-8057 Zürich, Switzerland 
>>> --------------------------------------------------------------- 
>>>
>>> -----c... at googlegroups.com wrote: ----- 
>>> To: "cp2k" <c... at googlegroups.com> 
>>> From: "andr... at epfl.ch" 
>>> Sent by: c... at googlegroups.com 
>>> Date: 09/16/2020 12:26PM 
>>> Subject: [CP2K:13908] TDDFT second derivatives 
>>>
>>> Dear CP2K Users, 
>>> I was wondering if you could help me with something 
>>> i am using the CP2K 7.1 version , I am trying to do TDDFT calculations. 
>>> however I get this error 
>>> ******************************************************************************* 
>>>
>>> * ___ * 
>>> * / \ * 
>>> * [ABORT] * 
>>> * \___/ derivatives bigger than 2 not implemented * 
>>> * | * 
>>> * O/| * 
>>> * /| | * 
>>> * / \ xc/xc_xpbe_hole_t_c_lr.F:198 * 
>>>
>>> ******************************************************************************* 
>>>
>>>
>>>
>>>
>>>
>>> However in my input i am not considering the PBE HOLE functional and I 
>>> have included the derivatives. I.was wondering if this is an issue of the 
>>> version 7? 
>>>
>>>
>>> best. 
>>>
>>>
>>> Andres 
>>> &XC 
>>> DENSITY_CUTOFF 1.0000000000000000E-10 
>>> GRADIENT_CUTOFF 1.0000000000000000E-10 
>>> TAU_CUTOFF 1.0000000000000000E-10 
>>> &XC_FUNCTIONAL 
>>> &PBE T 
>>> SCALE_X 7.5000000000000000E-01 
>>> SCALE_C 1.0000000000000000E+00 
>>> &END PBE 
>>> &END XC_FUNCTIONAL 
>>> &HF 
>>> FRACTION 2.5000000000000000E-01 
>>> &SCREENING 
>>> EPS_SCHWARZ 9.9999999999999995E-07 
>>> SCREEN_ON_INITIAL_P F 
>>> &END SCREENING 
>>> &INTERACTION_POTENTIAL 
>>> POTENTIAL_TYPE TRUNCATED 
>>> CUTOFF_RADIUS 6.0000000000000000E+00 
>>> T_C_G_DATA t_c_g.dat 
>>> &END INTERACTION_POTENTIAL 
>>> &MEMORY 
>>> EPS_STORAGE_SCALING 1.0000000000000001E-01 
>>> MAX_MEMORY 120000 
>>> &END MEMORY 
>>> &END HF 
>>> &XC_GRID 
>>> XC_DERIV SPLINE2_SMOOTH # this is needed for the 2nd derivatives of the 
>>> XC functional 
>>> &END XC_GRID 
>>> &VDW_POTENTIAL 
>>> POTENTIAL_TYPE PAIR_POTENTIAL 
>>> &PAIR_POTENTIAL 
>>> R_CUTOFF 1.0000000000000005E+01 
>>> TYPE DFTD3(BJ) 
>>> PARAMETER_FILE_NAME dftd3.dat 
>>> REFERENCE_FUNCTIONAL PBE0 
>>> D3BJ_SCALING 1.000 0.4145 1.2177 4.8593 
>>> &END PAIR_POTENTIAL 
>>> &END VDW_POTENTIAL 
>>>
>>> &END XC 
>>>
>>>
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>>>
>>>
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