mirror of https://gitlab.com/QEF/q-e.git
26 lines
1.0 KiB
Plaintext
26 lines
1.0 KiB
Plaintext
! Program: efg.x
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! Purpose: Calculate the electric field gradient on the position
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! of each atom in order to determine NMR quadrupolar parameters
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! Cq and eta.
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! It uses a PAW reconstruction in order to get the all-electron
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! results
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!
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!
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!-&INPUTPP" Namelist &INPUTPP
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!
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! prefix prefix of input files saved by program pwscf
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! ( default = 'pwscf' )
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! outdir temporary directory where files resides
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! ( default = './' )
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! filerec(i) CHARACTER
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! name of the file containing the all-electrons and pseudo
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! atomic wavefunction. One for each atom type
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! Q(i) REAL (Default = 1.0)
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! Value of the nuclear quadrupolar momentum of each atom type
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! units of 10^30 C/m^2
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! rc(i,l) Real (Default 1.6)
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! Value of the augmentation region radius for atom type i and
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! orbital momentum l
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!
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!-/ END of namelist &INPUTPP
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