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【獎(jiǎng)勵(lì)】本帖被評(píng)價(jià)10次，作者xirainbow增加金幣 6.25 個(gè)

xirainbow

木蟲 (正式寫手)

[資源] 【原創(chuàng)】ecutwfc and ecutrho

以下內(nèi)容來自我的博客： blog.sina.com.cn/nkasir

   When I use PWgui to edit input file of pw.x, a warning always jumps out:"some variable are not set: List of unset variables: ecutrho".

   In my mind, in general plane wave code, only the energy cutoff for wavefunctions is adequate. Therefore, I never set ecutrho manually.

   This is the instruction of ecutrho:"

Type:          REAL
Default:       4 * ecutwfc
Description: kinetic energy cutoff (Ry) for charge density and potential
               May be larger ( for ultrasoft PP ) or somewhat smaller
               ( but not much smaller ) than the default value. Note that
               if you have norm-conserving PP only, setting it to a larger
               value than the default is a waste of time."

   But now, I know that it is only true for norm-conserving pseudopotentials, not for utral-soft ones.

   I find the following statement at: http://encina.northwestern.edu/i ... nd_PWSCF_in_general

"We are going to use ultrasoft pseudopotentials here. In the case of norm-conserving pseudopotentials from Lab 2, ecutrho (the charge density cutoff) is automatically determined by 4*ecutwfc. However, in the case of ultrasoft pseudopotentials, we need an augmented charge around the ion core, so ecutrho should be higher than 4*ecutwfc. The usual value is 25-35 Ry for ecutwfc and 200-300 Ry for ecutrho. You might want to do a convergence check. Keep in mind that the value you should look at is the energy difference or force, not the absolute value of the energy (the energy will not converge unless you use very, very high ecutwfc and ecutrho). "

[ Last edited by xirainbow on 2009-7-16 at 11:31 ]

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[資源] 【原創(chuàng)】ecutwfc and ecutrho

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