1
銆?/p>
castep
鏄敤骞抽潰娉㈣禎鍔垮睍寮�娉㈠嚱鏁帮紝
dmol
鏄�氳繃鍘熷瓙杞ㄩ亾鐨勭嚎鎬х粍鍚堟潵澶勭悊锛?/p>
castep
鐢ㄧ殑鏄熀浜庡钩闈㈡尝璧?/p>
鍔跨殑鏂规硶锛岃�?/p>
dmol
鏄熀浜庡垎瀛愯建閬撶悊璁虹殑鏂规硶锛?/p>
castep
绠楀懆鏈熸�х粨鏋勭殑浣撶郴锛?/p>
DMol
閫傚悎浜庡垎瀛愶紝鍥㈢皣锛屽垎瀛愮瓫锛屽垎瀛愭櫠浣擄紝鑱氬悎鐗╃瓑寮�鏀剧粨鏋勩�備篃灏辨槸璇村
绌轰綋绉緝澶х殑鏅朵綋锛屽師瀛愯建閬撳湪绋�濉厖浣撶郴锛堝師瀛愩�佸垎瀛愩�佸洟绨囥�佷綆缁村懆鏈熶綋绯汇�佹哺鐭?/p>
...
锛夌殑璁＄畻涓婃瘮骞抽潰娉㈡湁浼?/p>
鍔裤�?/p>
CASTEP
鏄竴涓熀浜庡瘑搴︽硾鍑芥柟娉曠殑浠庡ご绠楅噺瀛愬姏瀛︾▼搴忥紝鎬昏兘閲忓寘鍚姩鑳姐�侀潤鐢佃兘鍜屼氦鎹㈠叧鑱旇兘涓夐儴鍒?/p>
,
鍚勯儴
鍒嗚兘閲忛兘鍙互琛ㄧず鎴愬瘑搴﹀嚱鏁般�傞�傜敤浜庤寖鍥村緢澶х殑涓�绫诲浐浣撴潗鏂欍�佺晫闈互鍙婅〃闈㈢殑鎬ц川銆傚熀浜庢�昏兘閲忕殑骞抽潰娉㈣禎鍔?/p>
鐞嗚
,
鐮旂┒鐨勫唴瀹瑰寘鎷?/p>
:
缁撴瀯瀵圭О鎬с�佹櫠鏍煎弬閲忋�侀敭闀块敭瑙掋�佽兘甯︾粨鏋勩�佹�佸瘑搴︺�佸竷灞�鏁般�佸厜瀛︽�ц兘绛夈�?/p>
CASTEP
妯＄祫鍏佽ū浣犱娇鐢ㄥ惈鏈夊綀鎬х殑鍒嗗瓙妯″瀷宸ュ叿
CASTEP
涓昏鏄敤鏂煎ぇ灏哄害鐨勯�辨湡鎬х郴绲憋紝浠栦篃鍙互琚噳鐢ㄥ湪浠ヨ秴鏅舵牸寤哄姏璧蜂締鐨勭己闄疯〃闈粙闈㈣垏鍒嗗瓙
CASTEP
浠呰兘鍦?/p>
3D
鍛ㄦ湡妯″瀷鏂囦欢鍩虹涓婅繘琛岃绠?/p>
,
蹇呴』鏋勫缓瓒呭崟鑳?/p>
,
浠ヤ究鐮旂┒鍒嗗瓙浣撶郴
榛樿鏉′欢涓?/p>
,CASTEP
浣跨敤寰楁槸
BFGS
鍑犱綍浼樺寲鏂规硶
,
鍗虫嫙鐗涢】绠楁硶
Castep
鐨勫嚑浣曚紭鍖栬繃绋嬬殑鏈川鏄湡鏈涘埄鐢ㄤ竴涓凯浠ｈ繃绋嬫潵瀹屾垚浼樺寲浠诲姟
,
鍦ㄨ繘琛岃凯浠ｇ殑杩囩▼
涓?/p>
,
閫氳繃璋冩暣鍘?/p>
瀛愬潗鏍囧拰鏅惰優鍙傛暟浣跨粨鏋勭殑鎬昏兘閲忔渶灏忓寲銆?/p>
CASTEP
鍑犱綍浼樺寲鐨勬牳蹇冩槸閫氳繃涓嶆柇鐨勫噺灏忚绠楀姏鍜屽簲鍔涚殑鏁伴噺绾?/p>
,
鐩磋嚦
灏忎簬鎵�瑙勫畾鐨勬敹鏁涜宸�傚綋
鐒?/p>
,
涔熷彲鑳界粰瀹氬閮ㄥ簲鍔涘紶閲忔潵瀵规媺搴斿姏
,
鍘嬪簲鍔涘拰鍒囧簲鍔涚瓑浣滅敤涓嬬殑浣撶郴琛屼负妯″瀷鍖栥�?/p>
鍦ㄨ繖浜涙儏鍐典笅鍙嶅杩唬鍐呴儴搴斿姏寮犻噺鐩村埌涓庢墍鏂藉姞鐨勫閮ㄥ簲鍔涚浉绛?/p>
Castep
榛樿鐨勮兘閲忓崟浣嶆槸鐢靛瓙浼忕壒
ev
锛屾崲绠楀叧绯讳负
1eV=0.036749308Ha=23.0605kcal/mole=96.4853kJ/m
2
銆?/p>
Energy cutoff
鎴柇鑳?/p>
SCF tolerance
锛氳凯浠ｆ爣鍑嗭紝灏辨槸姣忎袱閮ㄤ箣闂寸畻瀹岀殑鏍囧噯锛?/p>
SCF
锛氬氨鏄?/p>
鑷唇鍦?/p>
self consistent field
锛?/p>
瑙ｈ枦瀹氳皵鏂圭▼鏃跺湪寮�濮嬪苟涓嶇煡閬撴尝鍑芥暟锛屼粠鑰屼篃鏃犳硶鑾峰緱鎵�闇�瑕佺殑鐢靛瓙瀵嗗害锛涘洜姝ゅ彲浠ュ厛鐢ㄤ竴涓В杩涜杩唬杩愮畻锛?/p>
鐩村埌鏈�鍚庤揪鍒版墍闇�瑕佺殑缁撴灉锛?/p>
K point set: K
鐐硅缃紙甯冮噷娓婂尯鐨勭偣鏁伴�夋嫨锛屽氨鍍忎綘閫夋牱鏈潵鐪嬩骇鍝佺殑鍚堟牸鐜囦竴鏍凤紝閫夌殑澶氬氨浼氭參锛屼絾
浼氭洿鍑嗙‘涓�浜涳級
3
銆佸缓妯℃椂鍔犲叆鏉傝川鍘熷瓙鐨勬柟娉曪細
鏂规硶涓�锛氱敤榧犳爣鐐逛笂灏嗚琚彇浠ｅ緱鍘熷瓙锛堢偣涓婂悗鍘熷瓙棰滆壊灏嗗彉鎴愰粍鑹诧級锛屽湪绐楀彛鐨勫彸杈瑰睘鎬ф爮涓紝灏嗕細鏄剧ず
杩欎釜鍘熷瓙鐨勭浉鍏冲睘鎬э紝骞跺憡璇変綘杩欎釜鍘熷瓙鐨勫厓绱犵绫伙紙姣旀柟鏄?/p>
Al
鍚э級锛岀劧鍚庣偣杩欎釜鍏冪礌绉嶇被
Al
锛屽皢鍑虹幇涓�涓厓绱?/p>
鍛ㄦ湡琛紝閫夋嫨浣犺鎺烘潅寰楀師瀛愶紝纭畾灏卞彲浠ヤ簡锛?/p>
鏂规硶浜岋細寤虹珛瀹屾病鏈夋幒鏉傜殑鏅惰優鍚?/p>
,
閫?/p>
supercell,
鐒跺悗鍐嶉�夋嫨瑕佹浛鎹㈢殑鍘熷瓙
,
杩涜鎺烘潅
.
濡傛灉涓嶆妸鏅惰優鐨勫绉?/p>
鎬ф敼涓?/p>
supercell
灏变笉鑳芥敼鍙樺叾涓殑涓�涓師瀛?/p>
,
鑰屾槸鐢变簬瀵圭О鎬ф妸鍚屼竴鍏冪礌鐨勬墍浠ュ師瀛愭敼鍙樹簡
4
銆侊紙
1
锛?/p>
castep
寤虹珛鏅朵綋鐨勬ā鍨嬫楠わ細
build/build crystal,
寮瑰嚭瀵硅瘽妗嗭紝鐒跺悗鎸夌収鏅舵牸鍙傛暟濉叆銆傝繖涓椂鍊欒閫夋嫨绌洪棿缇わ紙
group
杩欎釜閫夐」锛夛紝杩?/p>
閲屾敞鎰忥紝鍦ㄥ紑濮嬪缓绔嬬殑鏃跺�欒濉叆鐨勬槸鏅舵牸鍙傛暟锛屼篃灏辨槸
a
锛?/p>
b,c
銆傜劧鍚庢坊鍔犲師瀛愶紝娣诲姞鍘熷瓙鐨勬椂鍊欒濉叆鐨勬槸姣忎釜
鍏冪礌瀵瑰簲鐨勫潗鏍囷紝涔熷氨鏄?/p>
x,y,z
锛岃繘琛屽埌杩欓噷锛屽垵姝ョ殑缁撴瀯灏卞嚭鏉ヤ簡銆傜劧鍚庤鐐?/p>
build/crystal/rebuildrystal
锛涜繖
鏍凤紝鍥惧舰灏辨暣娲佷簡寰堝銆傛寜鐓ф暀绋嬫墍璇达紝杩樿鐐?/p>
build/symmetry/primitivecell
娉ㄦ剰浜嬮」锛氬凡缁忕煡閬撳叾鏅舵牸鍙傛暟锛堣繖鐐归噸瑕佸晩锛屽紑濮嬩笉浜嗚В闇�瑕佺煡閬撹繖涓弬鏁帮紝璧颁簡涓�浜涘集璺級銆傚紑濮嬫瀯寤虹殑
鏃跺�欑姱浜嗕釜閿欒锛屽湪
add
atom
鐨勬椂鍊欐病鏈夋敞鎰忓脊鍑虹殑瀵硅瘽妗嗛噷鏈変釜
Option
閫夐」锛岄噷闈㈡湁涓潗鏍囪閫夊垎鏁板潗鏍囥�傝繖
閲屼篃瑕佹敞鎰忋�?/p>
锛?/p>
2
锛夐噰鐢?/p>
DMOL3
寤烘ā鐨勫熀鏈楠わ細
绗?/p>
涓�
绉?/p>
鎯?/p>
鍐?/p>
:
浠?/p>
绋?/p>
搴?/p>
鑷?/p>
甯?/p>
鐨?/p>
鍚?/p>
绉?/p>
鏅?/p>
浣?/p>
鍙?/p>
鏈?/p>
鏈?/p>
妯?/p>
鍨?/p>
涓?/p>
瀵?/p>
鍏?/p>
浣?/p>
绯?/p>
鐨?/p>
鏅?/p>
鑳?/p>
鎵?/p>
寮�
MS
锛?/p>
鐢?/p>
file>import>structures>metals\>pure-metals>Fe
瀵煎叆
Fe
鐨勬櫠鑳炪�傜敱
build >Surfaces > cleave Surfaces
鎵撳紑
瀵硅瘽妗嗐�?/p>
鍦ㄥ璇濇涓緭鍏ヨ寤虹珛鐨勬櫠闈?/p>
锛?/p>
hkl
锛?/p>
锛?/p>
閫夋嫨
position
锛?/p>
鍏朵腑
depth
鎺у埗鏅堕潰灞傛暟銆?/p>
杩涘叆
build>Supercell
锛?/p>
杈撳叆
A
銆?/p>
B
銆?/p>
C
鐨勫�硷紝寰楀埌鎯宠鐨勮秴鏅惰優銆傚埌璇ユ楠わ紝鎴戜滑宸茬粡寤虹珛浜嗕竴涓懆鏈熸�х殑瓒呮櫠鑳炪�傚鏋滆鍋氬懆鏈熸�ц绠楋紝
鍒欏簲閫夋嫨
build>Crystals>build vaccum slab
锛屽叾涓湡绌哄眰閫氬父閫夋嫨
10
鍩冧互涓娿�傚鏋滃缓绔嬪洟绨囨ā鍨嬪垯閫夋嫨