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xirainbow木虫 (正式写手)
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【求助】关于赝势的问题
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我有三个关于赝势的问题， 希望大家多多帮忙；） One: ESPRESSO里有norm-conserving赝势么？我见到的似乎都是超软赝势。 Two: 在PRB的一篇文章中【78, 085421 (2008), paper tile:< 谁能给我解释一下什么是 SR 什么是 FR? 为什么 FR 考虑了ＯＳ相互作用? THREE: ESPRESSO提供的赝势文件中的说明都代表什么意思？.以"Al.pbe-rrkj.UPF" 为例，其中红色部分究竟给出了什么信息？ Info: Al PBE 3s2 3p1 RRKJ3 0 The Pseudo was generated with a Non-Relativistic Calculation 2.70000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 1 0 2.00 2.70000000000 0.00000000000 0.00000000000 3S 1 0 0.00 2.70000000000 0.00000000000 0.00000000000 3P 2 1 1.00 2.70000000000 0.00000000000 0.00000000000 3P 2 1 0.00 2.70000000000 0.00000000000 0.00000000000 3D 3 2 -1.00 2.70000000000 0.00000000000 0.00000000000 0 Version Number Al Element NC Norm - Conserving pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 3.00000000000 Z valence -3.86795506860 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 879 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 1.00 1.90673244359E-04 1.93554901421E-04 1.96480109153E-04 1.99449525739E-04 9.70329530076E+01 9.84994182962E+01 9.99880463695E+01 2.86009866538E-06 2.90332352132E-06 2.94720163730E-06 2.99174288608E-06 3.03695728963E-06 3.08285502138E-06 3.12944640852E-06 3.17674193431E-06 1.45549429511E+00 1.47749127444E+00 1.49982069554E+00 -7.25980465133E+00 -7.25980475993E+00 -7.25980487183E+00 -7.25980498717E+00 -7.25980510600E+00 -7.25980522831E+00 -7.25980535433E+00 -7.25980548434E+00 -6.18346647612E-02 -6.09140665376E-02 -6.00071742360E-02 1 0 Beta L 649 -3.52964096267E-02 -3.58298465848E-02 -3.63713454119E-02 -3.69210279476E-02 2.15561256980E-07 -2.44715628139E-08 1.82668693194E-09 5.37006458764E-09 -5.82287887982E-08 2 0 Beta L 649 2.56097001782E-02 2.59967412596E-02 2.63896317191E-02 2.67884599589E-02 -1.52137552763E-07 1.72749965377E-08 -1.29121979946E-09 -3.78336587234E-09 4.10286122746E-08 3 1 Beta L 649 -2.75805435350E-05 -2.84204959187E-05 -2.92860286473E-05 -3.01779207577E-05 1.25997108233E-05 -1.43804615669E-06 2.09895499580E-07 1.78464679547E-07 -3.42452429007E-07 4 1 Beta L 649 -2.76724844115E-05 -2.85152368085E-05 -2.93836548235E-05 -3.02785200899E-05 1.27750634420E-05 -1.45805143237E-06 2.12814049583E-07 1.80955365674E-07 -3.47231003224E-07 6 Number of nonzero Dij 1 1 4.07088075075E-01 1 2 5.77117882330E-01 2 2 8.19052538612E-01 3 3 1.34228751721E-01 3 4 -1.32383603869E-01 4 4 1.30561909720E-01 3S 0 2.00 Wavefunction 2.79534812805E-05 2.83759441026E-05 2.88047916351E-05 2.92401203706E-05 3.40489027555E-29 1.22100789559E-29 4.31073163857E-30 1.49795301962E-30 5.12219452854E-31 1.72313386617E-31 5.70137822299E-32 3P 1 1.00 Wavefunction 6.87661603406E-09 7.08604017114E-09 7.30184222275E-09 7.52421642531E-09 1.05611541694E-18 5.55019912564E-19 2.88824779690E-19 1.56279427869E-09 1.61038845764E-09 1.65943209560E-09 1.70996933519E-09 1.11537977390E-36 3.08047103343E-37 8.34197533627E-38 [ Last edited by xirainbow on 2009-7-20 at 14:39 ] |
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lfhuang
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7楼2009-08-19 09:28:44
xirainbow
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zxzj05(金币+3,VIP+0):3Q!~ ^_^ 鼓励讨论！ 7-28 17:01
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自问自答吧；） 关于第一个问题：ESPRESSO赝势后缀USP不是ultra-soft-pseudo-file的缩写，而是Unified Pseudopotential File 的缩写。所以，究竟是超软还是模守恒，要看赝势文件的内容而定。 关于第二个问题：在/espresso-4.0.4/atomic_doc/pseudo_library>文件夹下的README里写到 LDA/REL contains fully relativistic LDA pseudopotentials. LDA/SR contains scalar relativistic LDA pseudopotentials. PBE/REL contains fully relativistic PBE-GGA pseudopotentials. PBE/SR contains scalar relativistic PBE-GGA pseudopotentials. 看来，ESPRESSO是能够提供SR和FR赝势的。至于SR和FR意义，依然迷茫..... This is the distribution of the ld1 code for electronic structure atomic calculations and pseudo-potentials generation. The ld1 code, maintained by Andrea Dal Corso (SISSA, Trieste) is the result of several additions to the original code by P. Giannozzi http://www.fisica.uniud.it/~giannozz/software.html) for pseudopotential generation. The major additions are: a) Generation and test of norm-conserving and ultrasoft pseudo-potentials with the Rappe-Rabe-Kaxiras-Joannopoulos (RRKJ) recipe ( Phys. Rev. B41, 1227 (1990); Phys. Rev. B 44, 13175 (1991) ) b) Generation of fully relativistic pseudo-potentials including spin-orbit coupling. c) Generation of PAW dataset. Based on the original implementation by G. Fratesi with several additions by R. Mazzarello. Input variables are described in file INPUT_LD1. Directories all-electron/, pseudo-gen/, pseudo-test/, contain tests for the three modes of operation, respectively: all-electron run, pseudo-potential generation, pseudo-potential testing. Directory pseudo_library/ contains input data used for pseudopotential generation of many elements. [ Last edited by xirainbow on 2009-7-28 at 18:23 ] |
2楼2009-07-27 12:57:41
chenzhao6239
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3楼2009-08-16 11:48:11
chenzhao6239
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4楼2009-08-16 11:50:06
