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exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 14:34]
vrybkin [1. Task: Benzene dimer MP2 binding energy]
exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/13 15:44]
vrybkin
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.txt · Last modified: 2017/07/13 15:44 by vrybkin