<div>The first warning is harmless - see the FAQ<br>https://www.cp2k.org/faq:hfx_eps_warning<br>you can check if there is a big sensitivity to EPS_DEFAULT and EPS_PGF_ORB.</div><div><br></div><div>For the 2nd, you need to use a truncated coulomb interaction with periodic boudary conditions (as k-points not available atm with hybrids).</div><div>You need a section similar to:</div><div><br></div><div> &HF<br> &SCREENING<br> EPS_SCHWARZ 5.0E-7<br> SCREEN_ON_INITIAL_P .TRUE.<br> &END<br> &INTERACTION_POTENTIAL<br> POTENTIAL_TYPE TRUNCATED<br> CUTOFF_RADIUS 6<br> T_C_G_DATA ./t_c_g.dat<br> &END<br> &MEMORY<br> MAX_MEMORY 1750*8<br> EPS_STORAGE_SCALING 0.1<br> &END<br> FRACTION 0.25<br> &END<br></div><div><br>the cutoff_radius must be less than half the smallest cell dimension.</div><div>Matt</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, 21 September 2022 at 19:07:55 UTC+1 volk...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr"><div>Dear Dr. Hutter:</div><div>sorry to bother once again.</div><div>I have developed three approaches to explore trying to account the long-range correlations.</div><div><br></div><div>According to the first one, I only introduced <br></div><div>OE_CORR SAOP</div><div>into &TDDFPT,</div><div>and such calculation runs without complain.</div><div><br></div><div>The second approach as you recommended - &BECKE88</div><div>The third one employs &AUXILIARY_DENSITY_MATRIX_METHOD</div><div><br></div><div>These trials do run but they complain</div><div> *** WARNING in hfx_energy_potential.F:591 :: The Kohn Sham matrix is not 100% occupied. <br></div><div></div><div> *** WARNING in hfx_types.F:1959 :: Periodic Hartree Fock calculation requested without use of a truncated or shortrange potential.</div><div><br></div><div>The system is a triclinic segment of graphene with pyrazine.</div><div>Would you find a moment to look at the inputs to express your opinion if the functional parameters are not optimal.</div><div>I would be grateful.<br></div><div>If neither energy nor will nor time - please, forgive and disregard.</div><div><br></div><div>Sincerely,</div><div>Victor<br></div><div><br> </div><div><br></div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Sep 21, 2022 at 11:25 AM Jürg Hutter <<a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Victor<br>
<br>
printing of cube files for ED or excitation orbitals is unfortunately not implemented.<br>
<br>
A simple hybrid functional, e.g. PBE0 (truncated HFX for PBC) could be a way to go.<br>
For molecular systems, CAM-B3LYP is probably most popular. There is an example input,<br>
but I have no experience how it performs in TDDFT calculations.<br>
<br>
cp2k/tests/QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp<br>
<br>
regards<br>
<br>
Juerg Hutter<br>
<br>
________________________________________<br>
From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Victor Volkov <<a href data-email-masked rel="nofollow">volk...@gmail.com</a>><br>
Sent: Tuesday, September 20, 2022 3:46 PM<br>
To: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a><br>
Subject: Re: [CP2K:17718] Re: IR spectm for NaCl under PBC<br>
<br>
Dear Dr. Hutter:<br>
good afternoon.<br>
Sorry to bother with couple questions.<br>
<br>
First, I wish to ask you if CP2K, when performing TD-DFT,<br>
can print cubes (for ED and orbitals) using<br>
"difference density matrix representation"?<br>
Reviewers (possibly from the Q-chem community) inquire this since they consider the representation<br>
to be more helpful in discussion of charge-transfer events at surfaces.<br>
<br>
Second, the reviewers point that the GGA-PBE from CP2K is not any adequate in respect to computing charge transfers,<br>
but long-range hybrid corrected functionals would have to be considered.<br>
Would you recommend a sound alternative by CP2K to compare with the results by GGA-PBE?<br>
<br>
Thank you.<br>
With best regards,<br>
Sincerely,<br>
Victor<br>
<br>
<br>
<br>
On Mon, May 16, 2022 at 1:56 PM Jürg Hutter <<a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a><mailto:<a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a>>> wrote:<br>
Hi<br>
<br>
just a few thoughts on geometry optimizations and frequency calculations using CP2K.<br>
It might help for the present discussion.<br>
<br>
In an ideal setting one expects that the energy of a molecule is constant for translations and rotations.<br>
For periodic systems, the energy should be constant for translations.<br>
In CP2K the XC energy is calculated using equidistant grids (the same for all PW codes) and this<br>
breaks translational invariants and rotational invariants for molecules.<br>
If you calculate the energy for a system while translating it rigidly you will observe a small periodic change<br>
of the energy with a frequency given by the grid spacing. This phenomenon is usually called 'ripples'.<br>
The size of the ripples depends on many parameters (cutoff, pseudopotential, smearing, etc).<br>
The GPW method in CP2K shows rather large ripples, which cause problems in tight geometry optimizations<br>
and frequency calculations. However, forces are consistent with the ripples, so there is no problem<br>
in MD.<br>
For geometry optimizations the optimizer gets "confused" by the ripples and starts to jump back and forth<br>
and might have problems to converge.<br>
In frequency calculations, you will observe non-zero translational and rotational modes. These modes<br>
can have positive or negative frequencies. In CP2K these modes are projected out from the Hessian<br>
assuming they don't couple to the internal molecular modes.<br>
If you want to reduce the ripples in CP2K you can explore some options:<br>
- use GAPW, it will reduce the size considerably<br>
- use smearing of density and gradients (this might have side effects, use with care!)<br>
- some functionals are worse than others (BLYP!)<br>
<br>
best regards<br>
<br>
Juerg Hutter<br>
<br>
________________________________________<br>
From: 'Václav Havel' via cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>>><br>
Sent: Saturday, May 14, 2022 3:51 AM<br>
To: cp2k<br>
Subject: Re: [CP2K:16978] Re: IR spectm for NaCl under PBC<br>
<br>
Dear Viktor,<br>
I have the same question about imaginary frequencies.<br>
Have you tackled the problem of imaginary frequency ? It seems that just increasing the optimization criteria cannot eliminate all imaginary frequencies .<br>
<br>
With best regards<br>
Vaclav<br>
<br>
在2022年3月6日星期日 UTC+8 00:29:21<<a href data-email-masked rel="nofollow">volk...@gmail.com</a><mailto:<a href data-email-masked rel="nofollow">volk...@gmail.com</a>>> 写道：<br>
Dear Fabian:<br>
cannot say that evening is any good.<br>
<br>
Relatives are in leveled Starobelsk,<br>
and in Hadich, where the front is incoming.<br>
<br>
Science ...<br>
<br>
Here,<br>
are the results of calculations of the normal modes fro NaCl.at the Gamma point.<br>
Also, I attach the optimization files.<br>
It seems to me that after increasing the optimization criteria<br>
MAX_DR 8.0E-07<br>
RMS_DR 4.0E-07<br>
MAX_FORCE 1.0E-07<br>
RMS_FORCE 1.0E-08<br>
<br>
The results are curious.<br>
May be there are some mistakes I did?<br>
<br>
Again,<br>
I wish to ask if CP2K has an issue<br>
about the Fourier grid<br>
that may generate imaginary frequencies<br>
if the coords are not properly positioned?<br>
<br>
If you do not have energy/time/will,<br>
please,<br>
forgive and disregard the inquiry.<br>
<br>
With best regards,<br>
Victor<br>
<br>
<br>
On Friday, January 28, 2022 at 3:42:08 PM UTC+3 <a href data-email-masked rel="nofollow">fabia...@gmail.com</a><mailto:<a href data-email-masked rel="nofollow">fabia...@gmail.com</a>> wrote:<br>
Dear Viktor,<br>
<br>
Several things:<br>
- If you choose RUN_TYPE GEO_OPT then you should have MOTION&GEO_OPT and not MOTION&CELL_OPT and vice versa.<br>
- Set EPS_DEFAULT to 1e-12<br>
- For CELL_OPT: you should have a &CELL_REF section with dimensions approx. 1.3-1.5 times larger (test this!) than &CELL<br>
- You need MULTIPLE_UNIT_CELL in &CELL_REF too<br>
<br>
Cheers,<br>
Fabian<br>
<br>
On Friday, 28 January 2022 at 09:30:16 UTC+1 <a href data-email-masked rel="nofollow">volk...@gmail.com</a><mailto:<a href data-email-masked rel="nofollow">volk...@gmail.com</a>> wrote:<br>
Dear Fabian:<br>
good morning.<br>
<br>
According to your notice<br>
I redefined MAX_FORCE to be under<br>
&MOTION<br>
&CELL_OPT<br>
However, the cp2k failed convergence - energy was just oscillating.<br>
<br>
After studying your replies to other members,<br>
I did two changes in the input.<br>
<br>
1.<br>
While keeping the definitions in<br>
&MOTION<br>
&CELL_OPT<br>
....<br>
in GLOBAL<br>
I changed to<br>
RUN_TYPE GEO_OPT<br>
<br>
The logic of the guess is that apparently &CELL_OPT can not lead.<br>
Then, may be,<br>
GEO should lead, while CELL should be set to follow.<br>
<br>
It is not clear, if under such setting STRESS TENSOR would have any meaning.<br>
Perhaps it has not role no more and becomes redundant.<br>
<br>
2.<br>
Also, I introduced<br>
CELL_REF<br>
<br>
I attach the input.<br>
This is the job I am testing.<br>
<br>
Would you have a minute to comment, criticize - I be thankful.<br>
<br>
In any way,<br>
thank you for your time,<br>
and nice weekend<br>
:-)<br>
Best!<br>
Victor<br>
<br>
<br>
<br>
On Thu, Jan 27, 2022 at 2:30 PM <a href data-email-masked rel="nofollow">fabia...@gmail.com</a><mailto:<a href data-email-masked rel="nofollow">fabia...@gmail.com</a>> <<a href data-email-masked rel="nofollow">fabia...@gmail.com</a><mailto:<a href data-email-masked rel="nofollow">fabia...@gmail.com</a>>> wrote:<br>
cp2k works just fine and does everything you tell it to do. The issue is that you specified MAX_FORCE 1.0E-07 etc. for &GEO_OPT instead of &CELL_OPT...<br>
<br>
On Thursday, 27 January 2022 at 11:39:21 UTC+1 <a href data-email-masked rel="nofollow">volk...@gmail.com</a><mailto:<a href data-email-masked rel="nofollow">volk...@gmail.com</a>> wrote:<br>
Dear Fabian:<br>
Dear Dr. Hutter:<br>
<br>
is it possible that CP2K is present not to follow the input instructons?<br>
<br>
According to my instructions (pleas, see attached)<br>
in the MOTION section there are instructions<br>
MAX_DR 8.0E-07<br>
RMS_DR 4.0E-07<br>
MAX_FORCE 1.0E-07<br>
RMS_FORCE 1.0E-08<br>
<br>
but<br>
as Fabian has noticed:<br>
<br>
The output you attached shows for step 28:<br>
Max. gradient = 0.0002958006<br>
Conv. limit for gradients = 0.0004500000<br>
Conv. in gradients = YES<br>
<br>
So that output is for MAX_FORCE 4.5E-4 and not 1.0E-7. You should also decrease EPS_SCF (to 1e-7 or 1e-8) and probably EPS_DEFAULT.<br>
<br>
Is it possible that there is a bug<br>
that prevents a certain level of precision?<br>
<br>
Thank you.<br>
With best regards.<br>
<br>
Victor<br>
<br>
<br>
<br>
<br>
On Thu, Jan 27, 2022 at 12:00 PM <a href data-email-masked rel="nofollow">fabia...@gmail.com</a><mailto:<a href data-email-masked rel="nofollow">fabia...@gmail.com</a>> <<a href data-email-masked rel="nofollow">fabia...@gmail.com</a><mailto:<a href data-email-masked rel="nofollow">fabia...@gmail.com</a>>> wrote:<br>
Dear Viktor,<br>
<br>
The output you attached shows for step 28:<br>
Max. gradient = 0.0002958006<br>
Conv. limit for gradients = 0.0004500000<br>
Conv. in gradients = YES<br>
<br>
So that output is for MAX_FORCE 4.5E-4 and not 1.0E-7. You should also decrease EPS_SCF (to 1e-7 or 1e-8) and probably EPS_DEFAULT.<br>
<br>
Fabian<br>
<br>
On Wednesday, 26 January 2022 at 21:12:03 UTC+1 <a href data-email-masked rel="nofollow">volk...@gmail.com</a><mailto:<a href data-email-masked rel="nofollow">volk...@gmail.com</a>> wrote:<br>
Dear Fabian:<br>
please forgive me<br>
<br>
If I set<br>
OPTIMIZER BFGS<br>
<br>
MAX_DR 8.0E-06<br>
RMS_DR 4.0E-06<br>
MAX_FORCE 1.0E-06<br>
RMS_FORCE 1.0E-07<br>
then the forces are<br>
ATOMIC FORCES in [a.u.]<br>
# Atom Kind Element X Y Z<br>
1 1 Na 0.00000796 0.00000796 0.00000796<br>
2 1 Na 0.00000796 0.00001127 0.00001127<br>
3 1 Na 0.00001127 0.00000796 0.00001127<br>
4 1 Na 0.00001127 0.00001127 0.00000796<br>
5 2 Cl 0.00000052 0.00000052 0.00000052<br>
6 2 Cl 0.00000052 0.00000052 0.00000052<br>
7 2 Cl 0.00000052 0.00000052 0.00000052<br>
8 2 Cl 0.00000052 0.00000052 0.00000052<br>
SUM OF ATOMIC FORCES 0.00004056 0.00004056 0.00004056 0.00007026<br>
<br>
and the soectrum is terrible (please, see the attached xxx_F.out)<br>
<br>
Then I try to instruct more strict convregence by<br>
OPTIMIZER BFGS<br>
MAX_DR 8.0E-07<br>
RMS_DR 4.0E-07<br>
MAX_FORCE 1.0E-07<br>
RMS_FORCE 1.0E-08<br>
<br>
but the forces deteriorate<br>
ATOMIC FORCES in [a.u.]<br>
# Atom Kind Element X Y Z<br>
1 1 Na 0.00009945 0.00009945 0.00009945<br>
2 1 Na 0.00025879 -0.00001513 -0.00001513<br>
3 1 Na -0.00001519 0.00025872 -0.00001518<br>
4 1 Na -0.00001513 -0.00001513 0.00025879<br>
5 2 Cl 0.00031492 0.00004422 0.00004422<br>
6 2 Cl 0.00024177 0.00024177 0.00024177<br>
7 2 Cl 0.00004422 0.00004422 0.00031492<br>
8 2 Cl 0.00004422 0.00031492 0.00004422<br>
SUM OF ATOMIC FORCES 0.00097305 0.00097303 0.00097305 0.00168536<br>
<br>
I attach the optimization inp and out pair.<br>
I donot see what is wrong?<br>
May be GPW and BFGS are not for such optimizations?<br>
Thank you.<br>
Victor<br>
<br>
<br>
<br>
On Mon, Jan 24, 2022 at 4:22 PM <a href data-email-masked rel="nofollow">fabia...@gmail.com</a><mailto:<a href data-email-masked rel="nofollow">fabia...@gmail.com</a>> <<a href data-email-masked rel="nofollow">fabia...@gmail.com</a><mailto:<a href data-email-masked rel="nofollow">fabia...@gmail.com</a>>> wrote:<br>
Dear Victor,<br>
<br>
You need a much tighter convergence criterion for the optimization prior to the vibrational analysis. You increased MAX_FORCE to 5e-3 (guessing from the output), instead you have to decrease it to at least 1e-5, maybe even lower.<br>
CP2K prints the forces for the replica in the output. The forces under "Minimum Structure - Energy and Forces:" should be more or less 0 and considerably differ between the other images. Currently you are computing the vibrational analysis from almost pure noise.<br>
<br>
Cheers,<br>
Fabian<br>
On Sunday, 23 January 2022 at 19:58:05 UTC+1 <a href data-email-masked rel="nofollow">volk...@gmail.com</a><mailto:<a href data-email-masked rel="nofollow">volk...@gmail.com</a>> wrote:<br>
Dear colleagues:<br>
here is the normal mode analysis I could manage by now for NaCl under PBC.<br>
<br>
There is only one unit cell: previously, I reported that I could not configure CP2K to reproduce NaCl structure using multiple cells 2 2 2.<br>
There are strange distortions, which I did confirm to sustain under different CUTOFF values (1000 and 600), and regardless if dispersion is switched off or not.<br>
<br>
When a single cell under PBC, optimization leads to the “right” structure, when ESP 10^-12.<br>
<br>
However, the negative(imaginary) frequencies are many and they are very large.<br>
I may anticipate that the “miss performance” is enhanced due to the PBC.<br>
<br>
Eventhough the results are "devastating",<br>
:-)<br>
nonetheless, I find this might be very good, very helpful – I got an idea.<br>
<br>
Dear Dr. Hutter,<br>
is it possible that CP2K may have an “issue” about positioning a structure<br>
in respect to both, in respect to the FT grind and in respect to the PBC.<br>
Perhaps, there could be a relative mismatch phenomenon, which could stimulate artificial transition states with negative frequencies?<br>
<br>
May be, what I observe is that PBC on the unit cell helps to sense this better?<br>
<br>
<br>
Thank you for your time and for any comments.<br>
<br>
With best regards,<br>
Sincerely<br>
Victor<br>
<br>
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