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exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 14:34] – [1. Task: Benzene dimer MP2 binding energy] vrybkinexercises:2017_uzh_cp2k-tutorial:wfc [2020/08/21 10:15] (current) – external edit 127.0.0.1
Line 39: Line 39:
 </code> </code>
  
-Perform two optimizations setting **FREE_HFX_BUFFER** to **.TRUE.** and **.FALSE.**. Compare the overall timings and especially the times for performing Hartree-Fock exchange calculations:+Perform two optimizations setting ''FREE_HFX_BUFFER'' to ''.TRUE.'' and ''.FALSE.'' Compare the overall timings and especially the times for performing Hartree-Fock exchange calculations:
 <code> <code>
-integrate_four_center+integrate_four_center               71 12.3    2.261    4.012  108.805  109.179
 </code> </code>
 +The last number in the line is the real time of execution. The memory distribution between the RI-MP2 integrals and HFX integrals are tuned by the ''MEMORY'' keyword in the ''&WF_CORRELATION'' section and the ''&MEMORY'' section in the ''&HF'' section:
 +<code>
 +&MEMORY
 +  MAX_MEMORY  1800
 +&END
 +
 +</code>
 +
 +At the optimized (or the most optimized) geometry of benzene monomer perform a Hartree-Fock calculation to compare electron densities. Visualize them with VMD. 
 + Density differences can be computed with ''cubecruncher'' available in the executable directory.
  
 ===== 2. Task: Benzene monomer RPA energy: frequency integration ===== ===== 2. Task: Benzene monomer RPA energy: frequency integration =====
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 &MOTION &MOTION
  &GEO_OPT  &GEO_OPT
-   OPTIMIZER BFGS ! Good choice for 'small' systems (use LBFGS for large systems) +   OPTIMIZER BFGS ! Good choice for 'small' systems like benzene
-   MAX_ITER  100+
    MAX_DR    [bohr] 0.003 ! adjust target as needed    MAX_DR    [bohr] 0.003 ! adjust target as needed
    &BFGS    &BFGS
exercises/2017_uzh_cp2k-tutorial/wfc.1499438055.txt.gz · Last modified: 2020/08/21 10:15 (external edit)