24小时热门版块排行榜

>论坛更新日志 (3855)
>文献求助 (479)
>虫友互识 (367)
>导师招生 (338)
>考博 (181)
>论文投稿 (141)
>基金申请 (120)
>硕博家园 (96)
>休闲灌水 (95)
>博后之家 (88)
>招聘信息布告栏 (83)
>教师之家 (66)
>公派出国 (66)
>找工作 (59)
>考研 (51)
>论文道贺祈福 (47)

返回列表

974766163

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 1.4
帖子: 1
在线: 1.4小时
虫号: 8526144

[交流] siesta 无法运行

在最后它说  Must specify nmber of atom( 必须指明原子数目)  但是我在input.fdf  里已经指明了原子数目是80个
%block PAO.Basis                # Define Basis set
B                   2                   # Species label, number of l-shells
n=2 0 2                      # n, l, Nzeta
4.785    3.869
1.000    1.000
n=2 1 2 P 1                # n, l, Nzeta, Polarization, NzetaPol
5.700    3.967
1.000    1.000
%endblock PAO.Basis

prinput: ----------------------------------------------------------------------

Must specify number of atoms!
Stopping Program from Node: 0
coor: Atomic-coordinates input format  =    Cartesian coordinates
coor:                                        (in Angstroms)
Must specify number of atoms!
Stopping Program from Node: 0

Program aborted. Backtrace:
#0  0x7FC5BF92FE08
#1  0x7FC5BF930CE2
#2  0x7FC5BFA0B488
#3  0x5DCC3A in pxfabort_ at pxf.F90:93
#4  0x4C0927 in __sys_MOD_die at sys.F:95
#5  0x4AD52E in coor_ at coor.F:138 (discriminator 1)
#6  0x49F1A3 in __m_struct_init_MOD_struct_init at struct_init.F:65
#7  0x49D5C5 in __m_siesta_init_MOD_siesta_init at siesta_init.F:217
#8  0x4045FD in siesta at siesta.F:24
#9  0x7FC5BF04B82F
还需要在哪里指出原子数目

回复此楼