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求助:bands unfolding计算时遇到了报错

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发表于 4 天前 | 显示全部楼层 |阅读模式
本人最近正在学习能带unfolding计算,在运行vaspkit282程序后遇到了如下报错,但是在网上并没有找到解决方法,求各位大佬指点!

282
-->> (01) Reading KPT-Params in the First Line of KPOINTS File.
-->> (02) Reading Input Parameters From INCAR File.
-->> (03) Reading the header information in WAVECAR file...
o--------------------- WAVECAR Header --------------------------o
SPIN =    1
NKPTS =  200
NBANDS =  32
ENCUT =   400.00
Plane-Wave Coefficients Precision: Single-Precision Complex
Maximum number of G values: GX =    7, GY =    7, GZ =    7
Estimated maximum number of plane-waves (NPWS):    1437
+---------------------------------------------------------------+
-->> (04) Reading Transformation Matrix from TRANSMAT.in file...
+---------------------------------------------------------------+
|       >>> The Fermi Energy will be set to zero eV <<<         |
+---------------------------------------------------------------+
-->> (05) Reading Fermi-Energy from DOSCAR File.
-->> (06) Reading KPOINTS_MAPPING_TABLE.in file...
-->> (07) Starting to Calculate Effective Band Structure...
           Percentage complete:  24.8%
*** Error in `vaspkit': double free or corruption (out): 0x0000000005eb8dc0 ***
======= Backtrace: =========
/lib64/libc.so.6(+0x81489)[0x2b66020a4489]
vaspkit[0x9f0dab]
vaspkit[0x60be87]
vaspkit[0x6fab18]
vaspkit[0x5e8b84]
vaspkit[0x6bdc94]
vaspkit[0x40a762]
/lib64/libc.so.6(__libc_start_main+0xf5)[0x2b66020453d5]
vaspkit[0x40a669]
======= Memory map: ========
00400000-00c85000 r-xp 00000000 00:2a 368167452176                       /work/home/dannotgoodenough/apprepo/vaspkit/1.5.1-none/source/bin/vaspkit
00e85000-00eed000 rwxp 00885000 00:2a 368167452176                       /work/home/dannotgoodenough/apprepo/vaspkit/1.5.1-none/source/bin/vaspkit
00eed000-05081000 rwxp 00000000 00:00 0
05e8f000-05ed5000 rwxp 00000000 00:00 0                                  [heap]
2b66013d6000-2b66013f8000 r-xp 00000000 08:02 25050682                   /usr/lib64/ld-2.17.so
2b66013f8000-2b66013fa000 rwxp 00000000 00:00 0
2b6601427000-2b660154b000 rwxp 00000000 00:00 0
2b66015f7000-2b66015f8000 r-xp 00021000 08:02 25050682                   /usr/lib64/ld-2.17.so
2b66015f8000-2b66015f9000 rwxp 00022000 08:02 25050682                   /usr/lib64/ld-2.17.so
2b66015f9000-2b66015fa000 rwxp 00000000 00:00 0
2b66015fa000-2b66016e3000 r-xp 00000000 08:02 25050992                   /usr/lib64/libstdc++.so.6.0.19
2b66016e3000-2b66018e2000 ---p 000e9000 08:02 25050992                   /usr/lib64/libstdc++.so.6.0.19
2b66018e2000-2b66018ea000 r-xp 000e8000 08:02 25050992                   /usr/lib64/libstdc++.so.6.0.19
2b66018ea000-2b66018ec000 rwxp 000f0000 08:02 25050992                   /usr/lib64/libstdc++.so.6.0.19
2b66018ec000-2b6601901000 rwxp 00000000 00:00 0
2b6601901000-2b6601a02000 r-xp 00000000 08:02 25050697                   /usr/lib64/libm-2.17.so
2b6601a02000-2b6601c01000 ---p 00101000 08:02 25050697                   /usr/lib64/libm-2.17.so
2b6601c01000-2b6601c02000 r-xp 00100000 08:02 25050697                   /usr/lib64/libm-2.17.so
2b6601c02000-2b6601c03000 rwxp 00101000 08:02 25050697                   /usr/lib64/libm-2.17.so
2b6601c03000-2b6601c1a000 r-xp 00000000 08:02 25050715                   /usr/lib64/libpthread-2.17.so
2b6601c1a000-2b6601e19000 ---p 00017000 08:02 25050715                   /usr/lib64/libpthread-2.17.so
2b6601e19000-2b6601e1a000 r-xp 00016000 08:02 25050715                   /usr/lib64/libpthread-2.17.so
2b6601e1a000-2b6601e1b000 rwxp 00017000 08:02 25050715                   /usr/lib64/libpthread-2.17.so
2b6601e1b000-2b6601e1f000 rwxp 00000000 00:00 0
2b6601e1f000-2b6601e21000 r-xp 00000000 08:02 25050695                   /usr/lib64/libdl-2.17.so
2b6601e21000-2b6602021000 ---p 00002000 08:02 25050695                   /usr/lib64/libdl-2.17.so
2b6602021000-2b6602022000 r-xp 00002000 08:02 25050695                   /usr/lib64/libdl-2.17.so
2b6602022000-2b6602023000 rwxp 00003000 08:02 25050695                   /usr/lib64/libdl-2.17.so
2b6602023000-2b66021e5000 r-xp 00000000 08:02 25050689                   /usr/lib64/libc-2.17.so
2b66021e5000-2b66023e5000 ---p 001c2000 08:02 25050689                   /usr/lib64/libc-2.17.so
2b66023e5000-2b66023e9000 r-xp 001c2000 08:02 25050689                   /usr/lib64/libc-2.17.so
2b66023e9000-2b66023eb000 rwxp 001c6000 08:02 25050689                   /usr/lib64/libc-2.17.so
2b66023eb000-2b66023f0000 rwxp 00000000 00:00 0
2b66023f0000-2b6602405000 r-xp 00000000 08:02 25034771                   /usr/lib64/libgcc_s-4.8.5-20150702.so.1
2b6602405000-2b6602604000 ---p 00015000 08:02 25034771                   /usr/lib64/libgcc_s-4.8.5-20150702.so.1
2b6602604000-2b6602605000 r-xp 00014000 08:02 25034771                   /usr/lib64/libgcc_s-4.8.5-20150702.so.1
2b6602605000-2b6602606000 rwxp 00015000 08:02 25034771                   /usr/lib64/libgcc_s-4.8.5-20150702.so.1
2b6604000000-2b6604021000 rwxp 00000000 00:00 0
2b6604021000-2b6608000000 ---p 00000000 00:00 0
7ffccc868000-7ffccc88b000 rwxp 00000000 00:00 0                          [stack]
7ffccc9e7000-7ffccc9e9000 r-xp 00000000 00:00 0                          [vdso]
ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0                  [vsyscall]
Aborted (core dumped)

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