當(dāng)前只顯示滿足指定條件的回帖，點(diǎn)擊這里查看本話題的所有回帖

風(fēng)雨同周113

應(yīng)助: 0 (幼兒園)
金幣: 1297.5
帖子: 39
在線: 16.7小時(shí)
蟲(chóng)號(hào): 1159393

[交流] 【求助】求產(chǎn)生變形后POSCAR的 defvector.f 程序的源文件

最近剛學(xué)習(xí)使用VASP軟件，看侯博的說(shuō)明書(shū)中提到計(jì)算彈性常數(shù)要用到defvector.f，請(qǐng)問(wèn)這個(gè)程序在哪里可以找到呢？望大家給指導(dǎo)指導(dǎo)，不勝感激啊

回復(fù)此樓

» 猜你喜歡

0703化學(xué)336分求調(diào)劑已經(jīng)有6人回復(fù)
304求調(diào)劑已經(jīng)有9人回復(fù)
293求調(diào)劑已經(jīng)有13人回復(fù)
281求調(diào)劑（0805）已經(jīng)有8人回復(fù)
環(huán)境領(lǐng)域全國(guó)重點(diǎn)實(shí)驗(yàn)室招收博士1-2名已經(jīng)有3人回復(fù)
材料專(zhuān)碩306英一數(shù)二已經(jīng)有10人回復(fù)
301求調(diào)劑已經(jīng)有6人回復(fù)
一志愿天津大學(xué)化學(xué)工藝專(zhuān)業(yè)（081702）315分求調(diào)劑已經(jīng)有7人回復(fù)
302求調(diào)劑已經(jīng)有6人回復(fù)
26博士申請(qǐng) 已經(jīng)有3人回復(fù)

» 本主題相關(guān)價(jià)值貼推薦，對(duì)您同樣有幫助:

求助壓縮永久變形問(wèn)題已經(jīng)有6人回復(fù)
聚甲基丙稀酸羥乙酯（HEMA）聚合加工成型變形已經(jīng)有4人回復(fù)
材料產(chǎn)生塑性變形是不是使內(nèi)應(yīng)力得到了釋放已經(jīng)有14人回復(fù)
PA6、PET的熱變形溫度分別是多少？已經(jīng)有7人回復(fù)
各位研究壓電陶瓷的高手們求助關(guān)于方形壓電片的變形形式已經(jīng)有3人回復(fù)
文件.f如何編譯成可執(zhí)行文件已經(jīng)有3人回復(fù)
【求助】做變形金剛關(guān)節(jié)應(yīng)該用哪種橡膠已經(jīng)有8人回復(fù)
【求助】加工硬化率或者應(yīng)變與冷軋的變形量有沒(méi)有關(guān)系呢？已經(jīng)有9人回復(fù)
【求助】請(qǐng)問(wèn)金屬、陶瓷和高分子的變形機(jī)制分別是什么？已經(jīng)有5人回復(fù)

» 搶金幣啦！回帖就可以得到:

查看全部散金貼

1樓 2011-04-08 15:07:03

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

ufo991

鐵蟲(chóng) (正式寫(xiě)手)

1ST強(qiáng)帖: 1
應(yīng)助: 0 (幼兒園)
金幣: 1148.3
帖子: 358
在線: 104.6小時(shí)
蟲(chóng)號(hào): 671678

★
小木蟲(chóng): 金幣+0.5, 給個(gè)紅包，謝謝回帖

引用回帖:

1266835樓: Originally posted by c03185 at 2012-06-07 06:00:01
請(qǐng)問(wèn)怎么解決的阿？我也遇到了同樣的問(wèn)題。是不是拷貝的輸入文件的格式的問(wèn)題呢？...

你是不是單獨(dú)提交后臺(tái)運(yùn)行這個(gè)程序了？應(yīng)該是要輸入的detal值沒(méi)給出

贊一下

回復(fù)此樓

7樓2012-06-11 09:02:45

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

查看全部 18 個(gè)回答

babaleo

木蟲(chóng) (正式寫(xiě)手)

應(yīng)助: 18 (小學(xué)生)
金幣: 2391.1
帖子: 375
在線: 477.1小時(shí)
蟲(chóng)號(hào): 981394

★
sunyang1988(金幣+1): 謝謝提示 2011-04-10 00:04:45
風(fēng)雨同周113(金幣+2): 2011-04-10 12:53:42

打開(kāi)指南,剪/貼一下defvector.f,編譯.
或
直接給侯博士發(fā)郵件索取.

贊一下(1人)

回復(fù)此樓

2樓2011-04-09 23:40:39

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

songdewang

金蟲(chóng) (小有名氣)

應(yīng)助: 0 (幼兒園)
金幣: 1143.5
帖子: 184
在線: 39.8小時(shí)
蟲(chóng)號(hào): 903805

風(fēng)雨同周113(金幣+16): 2011-07-16 21:39:37

C%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
C >this simple program to get the primitive vectors after
C $\delta$ strain, in order to calculate the independent
C elastic constants of solids.
C usage: C!!!!! Please first prepare the undeformed POSCAR in OLDPOS
C >defvector.x
C >type defvector.x > create new POSCAR in file fort.3
C%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   program defvector
   real*8 privect,strvect,delta,strten,strain,pos, alat
   dimension privect(3,3),strvect(3,3),strten(3,3),strain(6)
   dimension pos(50,3)
   character*10 bravlat, title, direct
   integer i,j,k,ntype, natomi, nn
   dimension natomi(10)
C%%%%%%%%% Read the undeformed primitive vector and atomic postion %%%%%%%
   open(7,file='OLDPOS')
C%% In first line of OLDPOS, please add the number
C%% of the type of atoms after the title
   read(7,*) title, ntype
   read(7,*) alat
   do i=1,3
   read(7,*) (privect(i,j),j=1,3)
   write(*,*) (privect(i,j),j=1,3)
   enddo
   read(7,*) (natomi(i),i=1,ntype)
   nn=0
   do i =1, ntype
   nn=nn+natomi(i)
   enddo
   read(7,*) direct
   do i=1, nn
   read(7,*) (pos(i,j),j=1,3)
   enddo
C%%%%%%%%% Read the amti of strain %%%%%%%%%%%%%%%
   read(*,*) delta
C%%%%%%%%% Define the strain %%%%%%%%%%%%%%
   strain(1)=0.0
   strain(2)=delta
   strain(3)=delta
   strain(4)=0.0
   strain(5)=0.0
   strain(6)=0.0
C%%%%%%%%% Define the strain tensor %%%%%%%%%%%%%%%%%%%%%%%%
   strten(1,1)=strain(1)+1.0
   strten(1,2)=0.5*strain(6)
   strten(1,3)=0.5*strain(5)
   strten(2,1)=0.5*strain(6)
   strten(2,2)=strain(2)+1.0
   strten(2,3)=0.5*strain(4)
   strten(3,1)=0.5*strain(5)
   strten(3,2)=0.5*strain(4)
   strten(3,3)=strain(3)+1.0
C%%%%%%%%% Transform the primitive vector to the new vector under strain%%%%%
C strvect(i,j)=privect(i,j)*(I+strten(i,j))
   do k=1,3
   do i=1,3
   strvect(i,k)=0.0
   do j=1,3
   strvect(i,k)=strvect(i,k)+privect(i,j)*strten(j,k)
   enddo
   enddo
   enddo
C%%%%%%%% Write the new vector under strain%%%%%%%%%%%%
   do i=1,3
   write(*,100)(strvect(i,j),j=1,3)
   enddo
100 format(3f20.15)
C%%%%%%%%% Create the POSCAR for total energy calculation %%%%%%%%%%%%%%5
   write(3,'(A10)') title
   write(3,'(f15.10)') alat
   do i=1,3
   write(3,100)(strvect(i,j),j=1,3)
   enddo
   write(3,'(10I4)') (natomi(i), i=1,ntype)
   write(3,'(A6)') Direct
   do i=1, nn
   write(3,100) (pos(i,j),j=1,3)
   enddo
C%%%%%%%
   end

贊一下(2人)

回復(fù)此樓

4樓2011-04-12 10:27:42

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

ufo991

鐵蟲(chóng) (正式寫(xiě)手)

1ST強(qiáng)帖: 1
應(yīng)助: 0 (幼兒園)
金幣: 1148.3
帖子: 358
在線: 104.6小時(shí)
蟲(chóng)號(hào): 671678

★
小木蟲(chóng): 金幣+0.5, 給個(gè)紅包，謝謝回帖

引用回帖:

620225樓: Originally posted by songdewang at 2011-04-12 10:27:42
C%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
C >this simple program to get the primitive vectors after
C $\delta$ strain, in order to calculate the independent
C elastic co ...

為何我編譯能通過(guò)，運(yùn)行的時(shí)候出現(xiàn)invalid number:incomprehensible list input apparent state: unit 7 named OLDPOS
last format: list io
lately reading direct formatted external IO
或者apparent state: unit 5 (unnamed)
last format: list io
lately reading direct formatted external IO
list in: end of file
的問(wèn)題呢？

贊一下

回復(fù)此樓

5樓2012-05-30 10:31:31

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

最具人氣熱帖推薦 [查看全部]	作者	回/看	最后發(fā)表

[考研] 303求調(diào)劑 +3	睿08 2026-03-17	5/250	2026-03-17 22:01 by 睿08
[考研] 材料與化工求調(diào)劑 +6	為學(xué)666 2026-03-16	6/300	2026-03-17 20:15 by peike
[考研] 328求調(diào)劑，英語(yǔ)六級(jí)551，有科研經(jīng)歷 +3	生物工程調(diào)劑 2026-03-16	8/400	2026-03-17 19:03 by Wangjingyue
[考研] 326求調(diào)劑 +5	上岸的小葡 2026-03-15	6/300	2026-03-17 17:26 by ruiyingmiao
[考研] 材料專(zhuān)碩326求調(diào)劑 +6	墨煜姒莘 2026-03-15	7/350	2026-03-17 17:10 by ruiyingmiao
[考研] 085600材料與化工 +4	安全上岸！ 2026-03-16	4/200	2026-03-17 14:02 by 勇敢太監(jiān)王公公
[考研] 東南大學(xué)364求調(diào)劑 +5	JasonYuiui 2026-03-15	5/250	2026-03-16 21:28 by 木瓜膏
[考研] 機(jī)械專(zhuān)碩325，尋找調(diào)劑院校 +3	y9999 2026-03-15	5/250	2026-03-16 19:58 by y9999
[考研] 化學(xué)調(diào)劑0703 +8	啊我我的 2026-03-11	8/400	2026-03-16 17:23 by 我的船我的海
[基金申請(qǐng)] 今年的國(guó)基金是打分制嗎？ 50+3	zhanghaozhu 2026-03-14	3/150	2026-03-16 17:07 by 北京萊茵潤(rùn)色
[考研] 321求調(diào)劑 +5	大米飯！ 2026-03-15	5/250	2026-03-16 16:33 by houyaoxu
[考研] 297一志愿上交085600求調(diào)劑 +5	指尖八千里 2026-03-14	5/250	2026-03-14 17:26 by a不易
[考研] 265求調(diào)劑 +4	威化餅07 2026-03-12	4/200	2026-03-14 17:23 by userper
[考研] 297求調(diào)劑 +4	學(xué)海漂泊 2026-03-13	4/200	2026-03-14 11:51 by 熱情沙漠
[考研] 材料與化工（0856）304求B區(qū)調(diào)劑 +6	邱gl 2026-03-12	7/350	2026-03-13 23:24 by 邱gl
[考研] 308求調(diào)劑 +5	是Lupa啊 2026-03-11	5/250	2026-03-13 22:13 by JourneyLucky
[考研] 材料與化工085600調(diào)劑求老師收留 +9	jiaanl 2026-03-11	9/450	2026-03-13 20:22 by JourneyLucky
[考研] 321求調(diào)劑（食品/專(zhuān)碩） +3	xc321 2026-03-12	6/300	2026-03-13 08:45 by xc321
[考研] 333求調(diào)劑 +3	152697 2026-03-12	4/200	2026-03-13 07:08 by Iveryant
[考研] 081200-11408-276學(xué)碩求調(diào)劑 +3	崔wj 2026-03-12	4/200	2026-03-12 19:33 by 求調(diào)劑zz