mirror of https://gitlab.com/QEF/q-e.git
78 lines
2.7 KiB
Plaintext
78 lines
2.7 KiB
Plaintext
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: d3hess.x / PWscf / Quantum ESPRESSO (version: 7.3.1)
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------------------------------------------------------------------------
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Purpose of d3hess.x:
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This is a post processing program to compute second derivatives of D3 dispersion in QE.
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The d3hess.x program should be run after an scf or relax calculation.
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It reads the molecular geometry from the xml file in the outdir and save
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the second derivatives matrix in a file on the disk.
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Afterwords, phonon reads the file and add the D3 Hessian matrix to the dynamical matrix with the proper phase (q),
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to include dispersion effects on vibrational frequencies.
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The workflow is just:
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(1) do an SCF
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(2) run d3hess
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(3) run phonon
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Please note that filhess in d3hess input and dftd3_hess in phonon input, if given, should match.
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Structure of the input data:
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============================
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&INPUT
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...
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/
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========================================================================
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NAMELIST: &INPUT
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+--------------------------------------------------------------------
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Variable: prefix
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Type: CHARACTER
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Default: 'pwscf'
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Description: prefix of input file produced by pw.x
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(wavefunctions are not needed)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: outdir
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Type: CHARACTER
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Description: directory containing the input data, i.e. the same as in pw.x
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Default: value of the ESPRESSO_TMPDIR environment variable if set;
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current directory ('./') otherwise
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: filhess
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Type: CHARACTER
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Default: 'prefix.hess'
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Description: output file where the D3 hessian matrix is written
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(should match dftd3_hess keyword in phonon calculation)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: step
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Type: REAL
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Description: step for numerical differentiation in a.u.
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Default: 1.d-3
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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This file has been created by helpdoc utility on Fri Dec 15 09:55:20 CET 2023
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