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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » 其他 » 【其他】在线答疑:VASP的问题
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gavinliu7390

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[交流] 【其他】在线答疑:VASP的问题 已有104人参与

vasp是一个很不错的软件，尤其称道的是他的计算速度和稳定性。
由于wuchenwf版主即将隐退，特开此贴。
本人能力也极其有限，所以在此抛砖引玉，标题虽是答疑，但是我觉得更应该是讨论。大家术业有专攻，VASP的每个方面不可能都掌握。希望和大家也共同进步。

老帖地址（供大家参考）（wuchenwf）：http://muchong.com/bbs/viewthread.php?tid=1740019&fpage=1

老帖地址（供大家参考）（九尾鱼）：http://muchong.com/bbs/viewthread.php?tid=679096&fpage=1

老帖地址（供大家参考）（wuchenwf）：http://muchong.com/bbs/viewthread.php?tid=1083523
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真理是一点点接近的！
1楼 2010-04-06 11:31:28
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rlafite

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I recommend CASTEP, which is free for the academy and shares the same root as VASP (quite expensive).
the workflow transferring from VASP to CASTEP is quite similar.

within VASP, there are four main files that you need for a calculation:
poscar ╟ gives the positions of the atoms within the unit cell and its lattice vectors.
kpoints ╟ sets the k-point mesh to be used.
potcar ╟ determines the type of pseudopotential to be used.
incar ╟ controls most of the main calculation parameters.

on the other hand, within CASTEP, there are two files, the seed.cell, and the seed.param files, where seed is an arbitrary name you give to the system. the seed.cell essentially contains all of the poscar and kpoint parameters at once. in castep, the pseudopotential is automatically generated by the program, so you do not need to procure a potcar file of any sort. the specific pseudopotential which you would like to use (i.e. ncp or usp) can be set within seed.cell file as well. the seed.param file is essentially the equivalent to the incar file in vasp and it controls the same types of calculation parameters (e.g. cutoff, xc functional, etc.).

ASE supports CASTEP input and output formats, so atomic models can be written out into a seed.cell file the same way a poscar is written out with ase.io.write using the keyword format=castep-cell. additionally, if you are already using the VASP calculator (ase.calculators.vasp) within ase to prepare your input parameters/files, there is also one for CASTEP (ase.calculators.castep) as well.

the biggest difference is perhaps CASTEP takes two input files with the suffix "cell" and "param", other things are very similar. after all, both programs do plane-wave pseudopotential calculations.

below are a few other subtle differences (or tips?) - I am a CASTEP user who recently started using VASP!

in CASTEP the calculation job is selected by a single task keyword in the param file, rather than multiple tags as in VASP.
bandstructure/dos calculation in VASP typically takes two steps, but in CASTEP the program itself can do a self-consistent calculation followed by a non-self-consistent calculation in one go - you just need to supply two sets of kpoints paths/meshes.
variable cell geometry optimizations in CASTEP default to "constant cut-off" so typically there is no need to redo a single point calculation for the optimized geometry. but still, mind the pulay stress!
parallelization in CASTEP is fully automatic and there is no need to set ncore kpar explicitly like in vasp. it tends to maximize kpoints parallelization which is most efficient, but sometimes this can lead to high memory usage.
CASTEP has a --dry-run options - you can make use of it to check memory requirements and a number of kpoints to decide the number of mpi processes.
the cell file also takes a few keyword options such as symmetry_generate and snap_to_symmeyry. the former turns on the symmetry and the latter snap the atoms to their high symmetry positions in case the input coordinates do not have high floating-point precision. you almost always want those two in the cell file.
ase can be very useful for generating CASTEP inputs. i have also made another simpler package for just writing simple input files in python called castepinput. it is used by a more complex package for interfacing CASTEP with a workflow/data management engine called aiida (aiida-castep). it also has interfaces to vasp and quantum-espresso.
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314楼2022-06-21 01:20:08
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lishufei

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vasp安装

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小木虫(金币+0.5):给个红包，谢谢回帖交流
问一下前辈
今天我把vasp4.6安装成功啦。
但我在输入命令vasp时不能运算。
说是找不到这个命令。
怎样改一下啊。
我su后口令
vasp它还说找不到命令。
怎么办啊   我明明安装是成功的啊



好像以前师兄把root 改成bin
怎么改？ 谢谢前辈啊
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2楼2010-04-13 21:12:08
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lishufei

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xiaohunhun(金币+2):xiexie 2010-04-13 22:53
gavinliu7390:你的编译过程应该没问题。 2010-04-14 07:41
说明一下我安装的是串行的安装方法如下：
vasp4.6 安装全部过程
串行所需文件
l_fc_c_9.1.036.tar     l_mkl_p_9.1.023.tar    makefile 串行    NCOM_L_MKL__NP5T-TXVGVMK8.lic     vasp.4.6.tar.gz       vasp.4.lib.tar.gz
NCOM_L_CMP_FOR_NC5M-MNS7LCG3.lic
1. 解压l_mkl_p_9.1.023.tar
    命令 tar  -xvf  l_mkl_p_9.1.023.tar
     进入l_mkl_p_9.1.023   命令cd l_mkl_p_9.1.023
     安装 ./install.sh
     以后按照安装说明进行。
2  解压 l_fc_c_9.1.036.tar
    命令  tar  -xvf l_fc_c_9.1.036.tar
     进入l_fc_c_9.1.036 命令 cd  l_fc_c_9.1.036.tar
     安装 ./install.sh
     以后按照安装说明进行。
注意所有安装都在root下 进入安装说明里会有提示。
3   改变量环境
    退出后 进入根目录su 口令
     新目录要cd 再回车 显示~
     输入 vi .bashrc  回车
     进入后改成   
      # .bashrc

      # User specific aliases and functions

        alias rm='rm -i'
        alias cp='cp -i'
        alias mv='mv -i'
        PATH="$PATH:/usr/local/bin"  (该部分为mpich2的路径）注意安装并行才用
        # Source global definitions
         if [ -f /etc/bashrc ]; then
        . /etc/bashrc

       fi   （以下为mkl及fortran安装后需设置的环境变量）
         export  LD_LIBRARY_PATH=/opt/intel/mkl/9.1.023/lib/em64t:/opt/intel/fce/9.1.036/lib
. /opt/intel/fce/9.1.036/bin/ifortvars.sh
export  LD_LIBRARY_PATH=/opt/intel/fce/9.1.036/bin/ifortvars.sh:$LD_LIBRARY_PATH
注意进入后按i才能对内容修改。
改好后按esc键 ：wq 这是保存并退出。
保存后在终端执行命令source /root/.bashrc就可以了
执行没错即可。
4  进入放文件的目录 cd  
  解压vasp.4.6.tar.gz    和   vasp.4.lib.tar.gz
   tar xzvf vasp.4.6.tar.gz  和tar xzvf vasp.4.lib.tar.gz
进入vasp.4.lib目录 cd vasp.4.lib
cp makefile.linux_ifc_P4  makefile
打开makefile文件修改FC=ifort 保存文件
make
编译成功后，得到libdmy.a文件。
5  退出vasp.4.lib目录 进入vasp.4.6目录
  把上面的makefile拷贝到vasp.4.6里去。（这里面是修改过的不需要改动）
进行make
运行结束安装成功。如果显示某行错误可在打开makefile文件找到那行，如果前面没有#就加上#，如果有#就去掉#。在进行make。
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3楼2010-04-13 21:14:24
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gavinliu7390

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叶落鹰飞
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aylayl08(金币+5):谢谢解答 2010-04-15 08:38
引用回帖:
Originally posted by lishufei at 2010-04-13 21:12:08:
问一下前辈
今天我把vasp4.6安装成功啦。
但我在输入命令vasp时不能运算。
说是找不到这个命令。
怎样改一下啊。
我su后口令
vasp它还说找不到命令。
怎么办啊   我明明安装是成功的啊



好像以前师兄 ...

如果你的vasp已经编译成功，找不到命令。一般解决办法有三种。由于编译好后会生成一个vasp文件。
一，你可以将这个vasp文件考到~/bin目录下。然后在系统的任何位置都可以执行vasp.
二，如果上面的方法不可以，你就考到/usr/local/bin　目录下，不过这个需要超级用户密码。
三，例如你编译成功的目录是~/software/vasp/，你在任何位置执行的时候可以直接执行~/software/vasp/vasp，　也可以。
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真理是一点点接近的！
4楼2010-04-14 07:39:56
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