diff --git a/docs/locales/zh_CN/LC_MESSAGES/functions.po b/docs/locales/zh_CN/LC_MESSAGES/functions.po index 929c3ff..8fe3645 100644 --- a/docs/locales/zh_CN/LC_MESSAGES/functions.po +++ b/docs/locales/zh_CN/LC_MESSAGES/functions.po @@ -732,61 +732,61 @@ msgstr "现在,你应该知道如何通过 :program:`GVasp` 来绘制 PES 了 #: ../../source/functions/sort.rst:4 msgid "Align Structures" -msgstr "" +msgstr "结构对齐" #: ../../source/functions/sort.rst:10 msgid "" "If you use the :program:`GVasp` to generate the :ref:`NEB ` " "inputs, the first thing is align the structure, because the atoms in " "initial and final structures may not one-to-one." -msgstr "" +msgstr "如果你使用 :program:`GVasp` 来生成 :ref:`NEB ` 所需的输入,首先要做的是结构对齐,因为原子的位置在初态和末态可能不是一一对应的。" #: ../../source/functions/sort.rst:12 msgid "The command is simple, like this:" -msgstr "" +msgstr "命令十分简单,如下所示:" #: ../../source/functions/sort.rst:19 msgid "" "The INI_POSCAR and FNI_POSCAR are names provided by user of the initial " "and final structures." -msgstr "" +msgstr "INI_POSCAR 和 FNI_POSCAR 是用户提供的初态和末态结构文件。" #: ../../source/functions/sort.rst:21 msgid "" "Then :program:`GVasp` will generate two POSCAR files which suffix is " ":file:`_sort`." -msgstr "" +msgstr "然后, :program:`GVasp` 会自动生成带有后缀 :file:`_sort` 的两个 POSCAR 文件。" #: ../../source/functions/sort.rst:24 msgid "" "To check if the align success, you can visualize the NEB (set the " ":code:`-p/-\\-pos=POSCAR`), detailed information can see :ref:`here " "`." -msgstr "" +msgstr "为了检查对其是否成功,你可以可视化 NEB images 的结构进行查看(设置 :code:`-p/-\\-pos=POSCAR`),更多细节可以看 :ref:`这里 `。" #: ../../source/functions/submit.rst:6 msgid "Generate Vasp Inputs" -msgstr "" +msgstr "产生 VASP 输入文件" #: ../../source/functions/submit.rst:8 msgid "" ":program:`GVasp` can help user quick generate VASP inputs (|inputs|), " "just need only run :file:`gvasp submit TASK [arguments]`." -msgstr "" +msgstr ":program:`GVasp` 可以帮助用户快速生成 VASP 的输入文件(|inputs|),只需要运行 :file:`gvasp submit TASK [arguments]` 即可。" #: ../../source/functions/submit.rst:10 msgid "" "The following arguments can be applied in all of the tasks, while other " "arguments will describe in corresponding sub-topic." -msgstr "" +msgstr "下面的参数可以应用在所有生成的任务中,其他的参数将在各自的章节单独讲述。" #: ../../source/functions/submit.rst:16 msgid "Argument" -msgstr "" +msgstr "参数" #: ../../source/functions/submit.rst:17 msgid "Description" -msgstr "" +msgstr "描述" #: ../../source/functions/submit.rst:18 msgid "-P/-\\-potential" @@ -794,7 +794,7 @@ msgstr "" #: ../../source/functions/submit.rst:19 msgid "specify the potential" -msgstr "" +msgstr "指定赝势" #: ../../source/functions/submit.rst:20 msgid "-V/-\\-vdw" @@ -803,7 +803,7 @@ msgstr "" #: ../../source/functions/submit.rst:21 #: ../../source/functions/submit/opt.rst:67 msgid "open the vdw-correction" -msgstr "" +msgstr "开启 VDM-修正" #: ../../source/functions/submit.rst:22 msgid "-S/-\\-sol" @@ -812,7 +812,7 @@ msgstr "" #: ../../source/functions/submit.rst:23 #: ../../source/functions/submit/opt.rst:81 msgid "including the solvation effect" -msgstr "" +msgstr "包含溶剂效应" #: ../../source/functions/submit.rst:24 msgid "-G/-\\-gamma" @@ -821,7 +821,7 @@ msgstr "" #: ../../source/functions/submit.rst:25 #: ../../source/functions/submit/opt.rst:95 msgid "perform the Gamma-point calculation" -msgstr "" +msgstr "执行 Gamma-点计算" #: ../../source/functions/submit.rst:26 msgid "-N/-\\-nelect" @@ -830,50 +830,50 @@ msgstr "" #: ../../source/functions/submit.rst:27 #: ../../source/functions/submit/opt.rst:106 msgid "perform charged system calculation" -msgstr "" +msgstr "执行带电体系计算" #: ../../source/functions/submit.rst:29 msgid "" "Detailed information about the mentioned arguments can see in :ref:`opt " "` task." -msgstr "" +msgstr "上述参数的详细信息可以在 :ref:`opt ` 任务中查看。" #: ../../source/functions/submit/chg.rst:2 msgid "Charge Density" -msgstr "" +msgstr "电荷密度任务" #: ../../source/functions/submit/chg.rst:8 msgid "" "Charge Density calculation is another important task, you can also use " ":program:`GVasp` to handle its inputs." -msgstr "" +msgstr "电荷密度计算是另一项十分重要的任务类型,使用 :program:`GVasp` 可以很容易的生成适配的输入文件。" #: ../../source/functions/submit/chg.rst:10 msgid "" "Likewise the :ref:`optimization ` task, run the command " "(need a *.xsd file):" -msgstr "" +msgstr "类似 :ref:`结构优化 ` 任务,运行命令(需要一个 *.xsd 文件):" #: ../../source/functions/submit/chg.rst:17 #: ../../source/functions/submit/dos.rst:20 #: ../../source/functions/submit/wf.rst:17 msgid "From finished job" -msgstr "" +msgstr "从已完成任务生成输入" #: ../../source/functions/submit/chg.rst:19 msgid "" "Meantime, you can also start a chg task from a finished job which has the" " CONTCAR file, and the :program:`GVasp` will auto generate the inputs for" " this task, just run the following command:" -msgstr "" +msgstr "同时,你也可以从一个已经完成的任务(含有 CONTCAR 文件)出发开展一个 chg 任务,只需要运行下述命令:" #: ../../source/functions/submit/chg.rst:26 msgid "This feature is also support for the wf and dos tasks." -msgstr "" +msgstr "这一特征也适用于 wf 和 dos 任务。" #: ../../source/functions/submit/chg.rst:31 msgid "open analysis option" -msgstr "" +msgstr "开启电荷密度分析选项" #: ../../source/functions/submit/chg.rst:33 msgid "" @@ -881,40 +881,40 @@ msgid "" "`_ calculation, " ":ref:`chgsplit ` and :ref:`transform CHGCAR_mag to grd ` " "after the charge calculation, you can run the following command:" -msgstr "" +msgstr "如果你想在计算完成后执行 `bader `_ 计算, :ref:`电荷密度拆分 ` 和 :ref:`转换 CHGCAR_mag 到 grd 文件 ` ,你可以使用下述命令生成输入:" #: ../../source/functions/submit/chg.rst:39 msgid "and the mentioned task will be performed in one task." -msgstr "" +msgstr "之后上述一连串的任务将在一个作业中完成。" #: ../../source/functions/submit/chg.rst:42 msgid "Make sure you add bader in your PATH environment." -msgstr "" +msgstr "确保你的 bader 在 PATH 环境变量里。" #: ../../source/functions/submit/chg.rst:45 #: ../../source/functions/submit/dos.rst:32 #: ../../source/functions/submit/wf.rst:29 msgid "apply sequential task" -msgstr "" +msgstr "开展连续任务" #: ../../source/functions/submit/chg.rst:47 msgid "" "If you finally want to perform the charge optimization, we recommend you " "use the following command:" -msgstr "" +msgstr "如果你最终想开展一个电荷密度的计算,我们推荐你使用下述命令生成输入文件:" #: ../../source/functions/submit/chg.rst:53 msgid "" "and the task will perform the optimization and charge calculation in a " "sequential task." -msgstr "" +msgstr "之后,该作业会先从结构优化任务开始,结束后再进行电荷密度计算。" #: ../../source/functions/submit/chg.rst:56 #: ../../source/functions/submit/dos.rst:43 msgid "" "Sequential task also support the :ref:`low ` and :ref:`analysis " "` options." -msgstr "" +msgstr "连续任务也支持 :ref:`low ` 和 :ref:`analysis ` 选项。" #: ../../source/functions/submit/chg.rst:59 #: ../../source/functions/submit/dos.rst:46 @@ -926,7 +926,7 @@ msgstr "" #: ../../source/functions/submit/ts/neb.rst:50 #: ../../source/functions/submit/wf.rst:43 msgid "Other arguments" -msgstr "" +msgstr "其他的参数" #: ../../source/functions/submit/chg.rst:62 #: ../../source/functions/submit/dos.rst:49 @@ -940,90 +940,90 @@ msgstr "" msgid "" "More information of other arguments can be seen in :ref:`optimization " "` task." -msgstr "" +msgstr "更多关于其他参数的信息可以参见 :ref:`结构优化 ` 任务。" #: ../../source/functions/submit/dos.rst:2 msgid "Density of States" -msgstr "" +msgstr "态密度" #: ../../source/functions/submit/dos.rst:8 msgid "" "Density of States (DOS) calculation is another important task, you can " "also use :program:`GVasp` to handle its inputs." -msgstr "" +msgstr "态密度(DOS)计算也是另一项十分重要的任务类型,使用 :program:`GVasp` 也可以很容易的生成对应的输入文件。" #: ../../source/functions/submit/dos.rst:10 #: ../../source/functions/submit/wf.rst:10 msgid "Likewise the :ref:`optimization ` task, run the command:" -msgstr "" +msgstr "类似 :ref:`结构优化 ` 任务,运行下述命令:" #: ../../source/functions/submit/dos.rst:17 msgid "" "This command only generate the **INCAR**, **KPOINTS**, **POSCAR** and " "**POTCAR** files, thus you should prepare other files (e.g. CHGCAR) by " "yourself." -msgstr "" +msgstr "该命令仅会生成 **INCAR**, **KPOINTS**, **POSCAR** 和 **POTCAR** 文件,因此你需要自行准备其他文件(例如,CHGCAR)。" #: ../../source/functions/submit/dos.rst:22 msgid "" "Meantime, you can also start a dos task from a finished job which has the" " CONTCAR and CHGCAR files, and the :program:`GVasp` will auto generate " "the inputs for this task, just run the following command:" -msgstr "" +msgstr "同时,你也可以从一个已完成的任务(含有 CONTCAR 和 CHGCAR 文件)出发生成 dos 任务所需的输入,只需要运行下述命令:" #: ../../source/functions/submit/dos.rst:29 msgid "This feature is also support for the chg and wf tasks." -msgstr "" +msgstr "这一功能也适应于 chg 和 wf 任务。" #: ../../source/functions/submit/dos.rst:34 msgid "" "If you finally want to perform the DOS calculation, we recommend you use " "the following command:" -msgstr "" +msgstr "如果你最终想开展一个态密度的计算任务,我们推荐你使用下述命令生成输入文件:" #: ../../source/functions/submit/dos.rst:40 msgid "" "and the task will perform the optimization, charge calculation and DOS " "calculation in a sequential task." -msgstr "" +msgstr "之后,该作业会先从结构优化任务开始,结束后后进行电荷密度计算,最后在执行态密度的计算。" #: ../../source/functions/submit/freq.rst:2 msgid "Frequency" -msgstr "" +msgstr "频率计算" #: ../../source/functions/submit/freq.rst:8 msgid "" "Frequency calculation is often used to check imaginary frequency, IR " "spectrum modelling, free energy correction and so on." -msgstr "" +msgstr "频率计算广泛用于虚频验证,光谱模拟,自由能校正等多种计算任务中。" #: ../../source/functions/submit/freq.rst:10 msgid "" "Likewise the :ref:`optimization ` task, you can also use " ":program:`GVasp` to handle its inputs, just run the command:" -msgstr "" +msgstr "类似 :ref:`结构优化 ` 任务,运行下述命令:" #: ../../source/functions/submit/md.rst:2 msgid "Ab-initio Molecule Dynamics" -msgstr "" +msgstr "AIMD 计算" #: ../../source/functions/submit/md.rst:8 msgid "" "For ab-initio molecule dynamics (AIMD), likewise the :ref:`optimization " "` task, you can also use :program:`GVasp` to handle its " "inputs, just run the command:" -msgstr "" +msgstr "对于分子动力学模拟(AIMD)计算,类似 :ref:`结构优化 ` 任务,运行下述命令生成对应的输入文件:" #: ../../source/functions/submit/opt.rst:6 msgid "Optimization" -msgstr "" +msgstr "结构优化" #: ../../source/functions/submit/opt.rst:12 msgid "" "Optimization is the most common task in the daily calculation work, and " "we now can quickly generate the inputs for optimization task with the " "help of :program:`GVasp`, the only need file is the :file:`*.xsd`." -msgstr "" +msgstr "结构优化是日常计算任务中最广泛开展的任务类型,现在通过 :program:`GVasp` 可以很快速的生成对应的输入文件,用户只需要提供一个 :file:`*.xsd` 文件即可。" #: ../../source/functions/submit/opt.rst:14 msgid "" @@ -1031,21 +1031,21 @@ msgid "" "`_ Software) in workdir, run" " the command:" -msgstr "" +msgstr "当准备好 :file:`*.xsd` (来自 `Material Studio `_ 软件) 后,执行下述命令:" #: ../../source/functions/submit/opt.rst:20 msgid "and the inputs (|inputs|) will be generated." -msgstr "" +msgstr "之后,输入文件 (|inputs|) 就会自动生成出来了。" #: ../../source/functions/submit/opt.rst:23 msgid "" "The workdir should only have one \\*.xsd file, otherwise, the structure " "generated is unknown." -msgstr "" +msgstr "工作目录下面只能有一个 \\*.xsd 文件,否则结构生成的结果是未知的。" #: ../../source/functions/submit/opt.rst:28 msgid "open low-first option" -msgstr "" +msgstr "开启 low-first 选项" #: ../../source/functions/submit/opt.rst:30 msgid "" @@ -1053,40 +1053,40 @@ msgid "" "and one method to accelerate the optimization task can start from a low-" "accuracy calculation and then perform the normal calculation based the " "optimized low-accuracy structure." -msgstr "" +msgstr "在实际的计算任务中,结构优化十分耗时,一种加快策略是先采用低精度开展计算任务,然后再基于低精度优化后的结构进行正常精度的计算。" #: ../../source/functions/submit/opt.rst:32 msgid "" "Using :program:`GVasp`, you can run the following command to perform such" " low-first calculation:" -msgstr "" +msgstr "使用 :program:`GVasp`,你可以使用下述命令来开展这样的 low-first 计算任务。" #: ../../source/functions/submit/opt.rst:39 msgid "" "In fact, in the latest version, we only set the ENCUT as 300 to perform " "the low-accuracy calculation." -msgstr "" +msgstr "事实上,在当前的版本中,我们只把 ENCUT 设为 300.0 来进行低精度的计算任务。" #: ../../source/functions/submit/opt.rst:45 msgid "The following arguments can be applied in all of the tasks." -msgstr "" +msgstr "下面的参数可以应用在所有的自动生成输入任务中。" #: ../../source/functions/submit/opt.rst:50 msgid "specify potential" -msgstr "" +msgstr "指定赝势" #: ../../source/functions/submit/opt.rst:52 msgid "" "Certainly, if you don't like the default potential (**\"PAW_PBE\"**), you" " can also transfer a argument by specify the potential you want, like " "this" -msgstr "" +msgstr "当然,如果你不想用默认的赝势(**\"PAW_PBE\"**),也可以通过传递参数来指定赝势的类型,类似这样:" #: ../../source/functions/submit/opt.rst:59 msgid "" "The potential can only specify to the member of the [**'PAW_LDA'**, " "**'PAW_PBE'**, **'PAW_PW91'**, **'USPP_LDA'**, **'USPP_PW91'**]" -msgstr "" +msgstr "指定的赝势必须是 [**'PAW_LDA'**, **'PAW_PBE'**, **'PAW_PW91'**, **'USPP_LDA'**, **'USPP_PW91'**] 这些类型中的其中之一。" #: ../../source/functions/submit/opt.rst:62 msgid "" @@ -1095,74 +1095,74 @@ msgid "" "specify two or more potentials, the potential will auto corresponding to " "the element in POSCAR, noticed that the number of potential should equal " "to the number of elements in POSCAR" -msgstr "" +msgstr "-p/--potential 接受一个或多个可选值,如果你指定一个赝势,那么所有元素都会用这种赝势;如果指定多个,那么赝势将会一一对应到各自的元素上,注意元素的个数应于 POSCAR 中的元素个数一致。" #: ../../source/functions/submit/opt.rst:69 msgid "" "The :program:`GVasp` support including the van der Waals (vdw) correction" " in calculation, just by running the following command:" -msgstr "" +msgstr ":program:`GVasp` 支持指定范德华(vdw)修正选项,只需要运行下述命令:" #: ../../source/functions/submit/opt.rst:76 msgid "Open the vdw option will set IVDW = 12 in INCAR file." -msgstr "" +msgstr "开启 vdw 选项会在 INCAR 中设置 IVDW = 12。" #: ../../source/functions/submit/opt.rst:83 msgid "" "The :program:`GVasp` support including the solvation effect in " "calculation, just by running the following command:" -msgstr "" +msgstr ":program:`GVasp` 支持开展溶液体系计算,只需要运行下述命令:" #: ../../source/functions/submit/opt.rst:90 msgid "" "The default solvent is water, and you can modify it by adding EB_K " "argument in INCAR by yourself." -msgstr "" +msgstr "默认溶剂是水,你可以通过修改 INCAR 中的 EB_K 参数来指定不同的溶剂。" #: ../../source/functions/submit/opt.rst:97 msgid "" "Use single Gamma-point and vasp_gam to perform the calculation for the " "large-scale system can run the following command:" -msgstr "" +msgstr "使用 vasp_gam 对大尺度体系开展 Gamma 点计算可以使用下述命令:" #: ../../source/functions/submit/opt.rst:108 msgid "" "If you want to calculate a charged system by setting the NELECT argument," " you can also use the :program:`GVasp` to generate the inputs." -msgstr "" +msgstr "如果你想通过设置 NELECT 参数来执行带点体系的计算,使用 :program:`GVasp` 也可以很容易的生成对应的输入。" #: ../../source/functions/submit/opt.rst:110 msgid "" "Take the +1 charged system as the example, the command line can be typed " "as this:" -msgstr "" +msgstr "以 +1 带电体系为例,执行的命令如下所示:" #: ../../source/functions/submit/opt.rst:117 msgid "" "The NELECT accept real number as its input, so the float input (e.g., " "-0.5) is also allowed." -msgstr "" +msgstr "NELECT 参数接受实数作为输入值,因此浮点数(例如,-0.5)也是允许值。" #: ../../source/functions/submit/opt.rst:119 msgid "" "Noted that the mentioned arguments can also be used lonely or together " "with other arguments, like this:" -msgstr "" +msgstr "上述参数可以单独使用,也可以和其他参数一起共同其效果,类似这样:" #: ../../source/functions/submit/stm.rst:2 msgid "STM image Modeling" -msgstr "" +msgstr "STM 图像模拟" #: ../../source/functions/submit/stm.rst:8 msgid "" "For STM image modelling, likewise the :ref:`optimization ` " "task, you can also use :program:`GVasp` to handle its inputs, just run " "the command:" -msgstr "" +msgstr "对于 STM 模拟,类似 :ref:`结构优化 ` 任务,运行下述命令生成对应的输入文件:" #: ../../source/functions/submit/ts.rst:2 msgid "Transition State Search" -msgstr "" +msgstr "过渡态搜索" #: ../../source/functions/submit/ts.rst:4 msgid "" @@ -1170,7 +1170,7 @@ msgid "" "namely as `Constrained-TS `_," " `NEB `_ and `Dimer " "`_ methods." -msgstr "" +msgstr ":program:`GVasp` 提供三种方式来执行过渡态(TS)结构的搜索,分别是 `限制性过渡态搜索 `_, `NEB `_ 和 `Dimer `_ 方法。" #: ../../source/functions/submit/ts/con-ts.rst:10 msgid "" @@ -1178,13 +1178,13 @@ msgid "" "is a much faster method to locate the transition state (TS), which " "searches for TSs from a guessed TS-like structure by fixing only one " "degree of freedom, e.g., the distance of the dissociating chemical bond." -msgstr "" +msgstr "`限制性过渡态搜索 (Con-TS) `_ 是定位过渡态(TS)非常高效的方法,它通过固定初猜结构的某一个自由度(例如,原子间的距离)来快速定位过渡态的结构。" #: ../../source/functions/submit/ts/con-ts.rst:12 msgid "" ":program:`GVasp` support to generate the inputs of Con-TS, just run the " "command below:" -msgstr "" +msgstr ":program:`GVasp` 支持生成 Con-TS 所需的输入文件,只需要运行下述命令:" #: ../../source/functions/submit/ts/dimer.rst:8 msgid "" @@ -1193,24 +1193,24 @@ msgid "" "configuration and search for a nearby saddle point, but actually it not " "very often use relative to :ref:`Con-TS ` and :ref:`NEB " "` methods." -msgstr "" +msgstr "`Dimer `_ 也是一种用来定位 TS 的方法,允许用户从一个初始构型出发来搜索过渡态,但是相比于 :ref:`Con-TS ` 和 :ref:`NEB ` 方法来说效率较低。" #: ../../source/functions/submit/ts/dimer.rst:10 msgid "" ":program:`GVasp` also support the Dimer method to locate the TS, just run" " the command below:" -msgstr "" +msgstr ":program:`GVasp` 也支持生成 Dimer 搜索过渡态所需的输入文件,只需要运行下述命令:" #: ../../source/functions/submit/ts/dimer.rst:17 msgid "" "The Dimer method is not very useful, so **GVasp** provide a little " "support to this method. We also recommend user to try :ref:`Con-TS ` or :ref:`NEB ` method to locate the TS." -msgstr "" +msgstr "Dimer 方法搜索过渡态效率较低,因此 **GVasp** 仅提供较少的支持。我们推荐用户尝试 :ref:`Con-TS ` 或 :ref:`NEB ` 方法来定位 TS。" #: ../../source/functions/submit/ts/neb.rst:4 msgid "NEB method" -msgstr "" +msgstr "NEB 方法" #: ../../source/functions/submit/ts/neb.rst:10 msgid "" @@ -1219,17 +1219,17 @@ msgid "" "intermediate images along the reaction path. Therefore, it's a " "computational cost method, while it sometimes can successfully locate TS " "which can't be searched by :ref:`Con-TS ` method." -msgstr "" +msgstr "`NEB `_ 是一种传统用来定位 TS 的方法,它通过优化反应路径上的一系列结构来定位过渡态。因此,计算成本高昂,但有时可以用来替代 :ref:`Con-TS ` 方法搜索一些特殊的过渡态结构。" #: ../../source/functions/submit/ts/neb.rst:13 msgid "Don't forget to :ref:`align the structure ` first." -msgstr "" +msgstr "不要忘记首先 :ref:`对齐结构 ` 。" #: ../../source/functions/submit/ts/neb.rst:15 msgid "" ":program:`GVasp` also support the NEB method to locate the TS, just run " "the command below:" -msgstr "" +msgstr ":program:`GVasp` 也支持生成 NEB 搜索过渡态所需的输入文件,只需要运行下述命令:" #: ../../source/functions/submit/ts/neb.rst:22 msgid "" @@ -1237,105 +1237,105 @@ msgid "" "must specify the start (**-ini/-\\-ini_poscar**) and end " "(**-fni/-\\-fni_poscar**) structure, while **-i**, **-m** and **-c** is " "optional arguments." -msgstr "" +msgstr "NEB 方法会构建反应路径,因此使用 NEB 方法时需要指定开始(**-ini/-\\-ini_poscar**)和结束(**-fni/-\\-fni_poscar**)的结构,**-i**, **-m** 和 **-c** 是可选的参数。" #: ../../source/functions/submit/ts/neb.rst:25 msgid "specify images" -msgstr "" +msgstr "指定 images 的个数" #: ../../source/functions/submit/ts/neb.rst:27 msgid "" "Images is the number of intermediate structures between initial and final" " structures, if you don't specify, :code:`images = 4` will apply." -msgstr "" +msgstr "Images 是在初态和末态之间插入的中间体结构个数,如果不指定,默认为 4 。" #: ../../source/functions/submit/ts/neb.rst:30 msgid "specify method" -msgstr "" +msgstr "指定路径生成方法" #: ../../source/functions/submit/ts/neb.rst:32 msgid "" "GVasp provide two method to control how to generate the intermediate " "structures." -msgstr "" +msgstr "GVasp 提供两种方法来生成反应路径的结构。" #: ../../source/functions/submit/ts/neb.rst:34 msgid "" "One is :code:`linear`, generate structures by linear interpolation from " "start to end structures." -msgstr "" +msgstr "一种是 :code:`linear`,使用线性插值方法来生成中间体结构。" #: ../../source/functions/submit/ts/neb.rst:36 msgid "" "Another is :code:`idpp` method, which declares to generate more suitable " "structures for NEB task, more detailed information can be seen `here " "`_." -msgstr "" +msgstr "另一种是 :code:`idpp` 方法,该方法声称可以生成更靠近真实反应坐标的中间体结构,更多细节可以看 `这里 `_ 。" #: ../../source/functions/submit/ts/neb.rst:38 msgid "" "If you don't specify the :code:`method`, GVasp will apply :code:`method =" " \"linear\"`." -msgstr "" +msgstr "如果不指定 :code:`method`,GVasp 默认采用 linear 来生成反应路径。" #: ../../source/functions/submit/ts/neb.rst:41 msgid "check overlap" -msgstr "" +msgstr "检查结构是否重叠" #: ../../source/functions/submit/ts/neb.rst:43 msgid "" "Noted that the intermediate structures generated automatically, so some " "atoms may overlap or closing in some cases, if you don't check, the NEB " "task may fail quickly." -msgstr "" +msgstr "你可能注意到中间体结构是自动生成的,因此在某些体系中可能会发生原子重叠的情况,如果你不进行检查,NEB 任务很大可能会失败。" #: ../../source/functions/submit/ts/neb.rst:45 msgid "" "Therefore, :program:`GVasp` check overlap always when you generate the " "inputs, and this behavior is also its default." -msgstr "" +msgstr "因此,:program:`GVasp` 在生成 NEB 输入时总是会自动检查原子重叠。" #: ../../source/functions/submit/ts/neb.rst:47 msgid "" "If you don't like this, you can set :code:`-c/--cancel_check_overlap` to " "cancel check, but we (actually I) strongly recommend you don't do this " "`dangerous` action." -msgstr "" +msgstr "如果你不喜欢这种默认行为,你也可以设置 :code:`-c/--cancel_check_overlap` 来取消检查,但是我们(实际上是我)强烈推荐不要做这种 `危险` 行为。" #: ../../source/functions/submit/wf.rst:2 msgid "Work Function" -msgstr "" +msgstr "功函计算" #: ../../source/functions/submit/wf.rst:8 msgid "" "Work Function (WF) calculation is another important task, you can also " "use :program:`GVasp` to handle its inputs." -msgstr "" +msgstr "功函(WF)计算也是另一项十分重要的任务类型,使用 :program:`GVasp` 也可以很容易的生成对应的输入文件。" #: ../../source/functions/submit/wf.rst:19 msgid "" "Meantime, you can also start a wf task from a finished job which has the " "CONTCAR file, and the :program:`GVasp` will auto generate the inputs for " "this task, just run the following command:" -msgstr "" +msgstr "同时,你也可以从一个已经完成的任务(含有 CONTCAR 文件)出发开展该类型的任务,只需要运行下述命令:" #: ../../source/functions/submit/wf.rst:26 msgid "This feature is also support for the chg and dos tasks." -msgstr "" +msgstr "这一功能也支持 chg 和 dos 任务类型。" #: ../../source/functions/submit/wf.rst:31 msgid "" "If you finally want to perform the WF calculation, we recommend you use " "the following command:" -msgstr "" +msgstr "如果你的最终目标是开展 WF 计算,我们推荐你使用下述命令:" #: ../../source/functions/submit/wf.rst:37 msgid "" "and the task will perform the optimization and WF calculation in a " "sequential task." -msgstr "" +msgstr "之后,该作业会先从结构优化任务开始,结束后再进行功函计算。" #: ../../source/functions/submit/wf.rst:40 msgid "Sequential task also support the :ref:`low ` option." -msgstr "" +msgstr "连续任务也支持开启 :ref:`low ` 选项。"