K. S. S. V. Prasad Reddy

3 Questions 3 Answers 0 Followers

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Error in number of electrons while performing Bader charge analysis using quantum espresso?

Hello friends, i am performing bader charge analysis for methylcyclo hexane (MCH)/ceria system using quantum espresso. while performing analysis, the number of electrons generated in ACF.dat is...

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How to calculate pore size using computational methods?

Hello friends, I would like to calculate the pore size in porous catalyst such as MOF or ZIF using DFT, MD or MC simulations. Could someone suggest me the method and procedure used for...

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Error while running fqha.x in quantum espresso?

Good morning everyone, While running fqha.x executable, the output is printed with "File containing the dos". I need phonon DOS to run fqha.x. here, I considered the phonon DOS file, which is...

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