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xirainbow木蟲 (正式寫手)
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[資源]
【原創(chuàng)】ecutwfc and ecutrho
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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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9樓2009-12-03 19:05:37
wuchenwf
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2樓2009-07-16 22:32:38
xirainbow
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freshgirl(金幣+1,VIP+0):謝謝參與~ 7-17 14:13
wuchenwf(金幣+2,VIP+0):謝謝分享 12-3 21:57
freshgirl(金幣+1,VIP+0):謝謝參與~ 7-17 14:13
wuchenwf(金幣+2,VIP+0):謝謝分享 12-3 21:57
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wuchenwf ，您好。 上面是在我學(xué)習(xí)ESPRESSO時(shí)被忽略的一個(gè)問題。 每次使用USP，我都采用了默認(rèn)的ecutrho（既四倍的ecutwfc） 雖然GUI會(huì)提醒ecutrho沒有設(shè)置，但是我沒有做任何改動(dòng)，直接計(jì)算。 后來才發(fā)現(xiàn)，norm-conserving時(shí)，ecutrho=4*ecutwfc是正確的設(shè)置 而USPS下，通常ecutrho=10*ecutwfc。而這個(gè)十倍是需要手動(dòng)設(shè)置的 所以把自己的教訓(xùn)寫在這里：） |
3樓2009-07-17 10:08:30
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