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

[Andres Adolfo Ortega Guerrero]

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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