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sihang

铁杆木虫 (正式写手)

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[交流] 【求助】siesta输出文件.log中出现的warning

atom: Called for O (Z = 8)

read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 Troullier-Martins

read_vps: Valence configuration (pseudopotential and basis set generation):
2s( 2.00) rc: 1.47
2p( 4.00) rc: 1.47
3d( 0.00) rc: 1.47
4f( 0.00) rc: 1.47
Total valence charge: 6.00000

read_vps: Pseudopotential includes a core correction:
comcore: Pseudo-core radius Rcore=  0.000000

xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
xc_check: WARNING: Pseudopotential generated with
V l=0 = -2*Zval/r beyond r=  1.3776
V l=1 = -2*Zval/r beyond r=  1.3776
V l=2 = -2*Zval/r beyond r=  1.3776
V l=3 = -2*Zval/r beyond r=  1.3776
All V_l potentials equal beyond r=  1.3776
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r=  1.3776

这是输出文件.log一部分内容，O的赝势是直接在官网上下载的，其中xc_check: WARNING: Pseudopotential generated with 是什么意思？xc_check: WARNING: Pseudopotential generated with

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