<div dir="ltr">Dear Lina,<div><br></div><div>I don't think that K-point sampling is available for hybrid functionals.</div><div>It's probably not implemented yet.</div><div><br></div><div>Best,</div><div><br></div><div>Zdenek</div><div><br></div><div><br></div><div><br><br>On Saturday, 10 November 2018 02:55:26 UTC, wul...@gmail.com wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi All,<div>I want to print the band structure of WO3 with hybrid functional PBE0 and I get the "CPASSERT failed hfx_energy_potential.F:494" </div><div>Routine Calling Stack : 9 integrate_four_center<br></div><div><br></div><div>The input file downloaded from <a href="https://www.cp2k.org/exercises:2018_uzh_cmest:pdos?s[]=band" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2018_uzh_cmest%3Apdos%3Fs%5B%5D%3Dband\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFpeg07C-W0nwavEGuioqnWDO-_Sg';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2018_uzh_cmest%3Apdos%3Fs%5B%5D%3Dband\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFpeg07C-W0nwavEGuioqnWDO-_Sg';return true;">https://www.cp2k.org/<wbr>exercises:2018_uzh_cmest:pdos?<wbr>s[]=band</a></div><div>And the functional PBE0 description are:</div><div><pre style="padding:0.7em 1em;font-family:Consolas,"Andale Mono WT","Andale Mono","Bitstream Vera Sans Mono","Nimbus Mono L",Monaco,"Courier New",monospace;font-size:14px;direction:ltr;background-color:rgb(251,250,249);color:rgb(51,51,51);border-radius:2px;overflow:auto;border-width:1px;border-style:solid;border-color:rgb(204,204,204)">&XC ! this is the section to define the electronic exchange
&XC_FUNCTIONAL ! our functional is <span style="background-color:rgb(255,255,153)">hybrid</span>
&PBE ! it has 75% of PBE
SCALE_X 0.75
SCALE_C 1.0
&END
&PBE_HOLE_T_C_LR
SCALE_X 0.25 ! + 25% of truncated PBE0 functional - that includes exact hfx
CUTOFF_RADIUS 3.5 ! that has interaction truncated at 3.5 A from the atomic core
&END
&END XC_FUNCTIONAL
&HF
FRACTION 0.25 ! this is the hfx section. The amount of hfx must be consistent with above
&SCREENING ! Screening of the electronic repulsion up to the given threshold. This section is needed
EPS_SCHWARZ 1.0E-6
SCREEN_ON_INITIAL_P TRUE ! having an external wave-function, a preliminary screening
&END ! can be performed to speed up calculations
&MEMORY
MAX_MEMORY 800 ! uses some memory to store data and not recompute each step
&END
&INTERACTION_POTENTIAL ! Sets up interaction potential between the two regions
POTENTIAL_TYPE TRUNCATED ! the potential is truncated
CUTOFF_RADIUS 3.5 ! at 3.5 A (see above)
T_C_G_DATA ./t_c_g.dat ! external file with parameters needed to truncate the potential
&END
&END</pre><pre style="padding:0.7em 1em;font-family:Consolas,"Andale Mono WT","Andale Mono","Bitstream Vera Sans Mono","Nimbus Mono L",Monaco,"Courier New",monospace;font-size:14px;direction:ltr;background-color:rgb(251,250,249);color:rgb(51,51,51);border-radius:2px;overflow:auto;border-width:1px;border-style:solid;border-color:rgb(204,204,204)"><br></pre><pre style="padding:0.7em 1em;font-family:Consolas,"Andale Mono WT","Andale Mono","Bitstream Vera Sans Mono","Nimbus Mono L",Monaco,"Courier New",monospace;font-size:14px;direction:ltr;background-color:rgb(251,250,249);color:rgb(51,51,51);border-radius:2px;overflow:auto;border-width:1px;border-style:solid;border-color:rgb(204,204,204)">Thanks!<br></pre><pre style="padding:0.7em 1em;font-family:Consolas,"Andale Mono WT","Andale Mono","Bitstream Vera Sans Mono","Nimbus Mono L",Monaco,"Courier New",monospace;font-size:14px;direction:ltr;background-color:rgb(251,250,249);color:rgb(51,51,51);border-radius:2px;overflow:auto;border-width:1px;border-style:solid;border-color:rgb(204,204,204)">Lina</pre></div></div></blockquote></div></div>