Dear Dr. Lorenzo The file size is big (134MB) and it is failing to download because of my poor internet connection. I need to find a good network.
If you do not mind, I would like to ask you to have a look at my small shell script that can calculate the vibrational entropy using dynmat.out file. NOTE: It requires only a dynmat.out file and degree of freedom for the molecule. I used the Eqn of "S" provided HERE <https://github.com/DavidCdeB/QHA/blob/master/Images_for_README_md/entropy.png> to write this script. #!/bin/bash #========Constants================= DOF=5 #Trans. + Rot. DOF for the molecule, Here I use 5 (3+2) for H2, for 3D Molec. I would take it 6 THz2Hz='1e+12' #Freq in s^(-1) KJPerMol=96 #KJ/mol KCalPerMol=23 #Kcal/mol Kb='8.6173303E-5' #boltzmann's constant in eV/K T=450 #Temperature in K Pconst='4.135667696e-15' #planck's constant in eV.S K_to_eV='0.00008617328149741' #=== How many Frequencies Total_freq=$(grep freq dynmat.out | cut -f 2 -d = | cut -f 1 -d [ | wc -l) #==== How many vibrational Frequencies Vibrational_Freq=$(echo "$Total_freq" "$DOF" | awk '{print $1-$2}') #==== Summing all vib. Freq., converting into Hz and storing as a variable FreqHz=$(grep freq dynmat.out | cut -f 2 -d = | cut -f 1 -d [ | tail -n $Vibrational_Freq | awk '{print $1}' | awk -F',' '{sum+=$1;}END{print sum;}' | awk '{print $1*(1e+12)}') #===Calculation of vibrational entropy using formula of entropy from [1] in eV/K and storing as a variable Freq_in_eV_per_K=$(echo "$Kb" "$T" "$Pconst" "$FreqHz" | awk '{print -$1*(log(1-exp(-(($3*$4)/($1*$2))))) + ($3/$2)*($4/(exp(($3*$4)/($1*$2))-1) )}') #=== Converting eV/K to eV and storing as a variable eV_per_K_to_eV=$(echo "$Freq_in_eV_per_K" "$K_to_eV" | awk '{print $1*$2}') #converting eV to KCal/mol echo "$eV_per_K_to_eV" "$KCalPerMol" | awk '{print $1*$2}' #converting eV to KJ/mol echo "$eV_per_K_to_eV" "$KJPerMol" | awk '{print $1*$2}' #END I look forward to hearing from you or anyone from the QE list whether it is correct or not. Regards Bhamu On Wed, Mar 24, 2021 at 2:46 PM Lorenzo Paulatto <paul...@gmail.com> wrote: > > Let me try D3Q code. > > > If you can compile your own version of QE, you may want to use a recent > snapshot of espresso+d3q, as I have added a few features recently. > https://mycore.core-cloud.net/index.php/s/1RxbPmcxvHunFVF > <https://link.getmailspring.com/link/d84d3ddc-75e3-404b-a829-e30c74fb1...@getmailspring.com/0?redirect=https%3A%2F%2Fmycore.core-cloud.net%2Findex.php%2Fs%2F1RxbPmcxvHunFVF&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D> > cheer > > -- > Lorenzo Paulatto - Paris >
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