请问下Ni111的那个官网例子，我怎么运行不起来呢？

zyj19831206 · 发表于 Post on 2018-9-24 16:44:32

无论INCAR怎么修改，总是出现错误：
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR found :  3 types and    7 ions
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.149E+00
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          2          1          1
LAPACK: Routine ZPOTRF failed!
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 15 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

hakuna · 发表于 Post on 2018-9-24 21:33:12

那个例子中POSCAR格式还是VASP4.6的，你在各原子数前加一行，写上对应元素符号，再试试
或者你用VASP4.6版本跑一下

zyj19831206 · 发表于 Post on 2018-9-25 09:29:14

hakuna 发表于 2018-9-24 21:33
那个例子中POSCAR格式还是VASP4.6的，你在各原子数前加一行，写上对应元素符号，再试试
或者你用VASP4.6版 ...

什么意思？在原子数目前面加上对应的元素符号？什么意思，不太明白。

hakuna · 发表于 Post on 2018-9-25 12:05:02

zyj19831206 发表于 2018-9-25 09:29
什么意思？在原子数目前面加上对应的元素符号？什么意思，不太明白。

按VASP5.x的格式修改一下POSCAR试试

zyj19831206 · 发表于 Post on 2018-9-25 13:13:13

本帖最后由 zyj19831206 于 2018-9-25 13:20 编辑

hakuna 发表于 2018-9-25 12:05
按VASP5.x的格式修改一下POSCAR试试

貌似还是不行，运行别的例子都没问题，应该不是编译问题吧，看了看结构，感觉也不是原子重叠问题，真是崩溃了，不知道是哪里出问题了。

granvia · 发表于 Post on 2018-9-25 16:54:42

zyj19831206 发表于 2018-9-25 13:13
貌似还是不行，运行别的例子都没问题，应该不是编译问题吧，看了看结构，感觉也不是原子重叠问题，真是崩 ...

估计初始几何构型的问题。貌似你的slab上没加真空层

卡开发发 · 发表于 Post on 2018-9-25 17:41:43

我这测试了一下，输入没问题，应该还是编译或者数学库的问题。

sky · 发表于 Post on 2018-9-26 18:49:07

卡开发发发表于 2018-9-25 17:41
我这测试了一下，输入没问题，应该还是编译或者数学库的问题。

请问你是用的四个文件直接输入计算吗？我用这四个文件直接报错：sub space matrix is not hermitian
奇怪了

卡开发发 · 发表于 Post on 2018-9-26 21:49:12

sky 发表于 2018-9-26 18:49
请问你是用的四个文件直接输入计算吗？我用这四个文件直接报错：sub space matrix is not hermitian
奇 ...

是的。

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[VASP] 请问下Ni111的那个官网例子，我怎么运行不起来呢？

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