 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 3876 | 回復(fù): 13 | |||
| 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 | |||
Dirac12345主管區(qū)長(zhǎng)
|
[交流]
PWSCF 提示 problems computing cholesky 已有4人參與
|
||
|
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 98 from cdiaghg : error # 911 problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 什么原因呢？ 是因?yàn)樵痈舻锰鼏幔?我體系有個(gè) 原子間隙 缺陷，可能會(huì)有點(diǎn)近， 但是確實(shí)結(jié)構(gòu)式這樣啊。 我用VASP 優(yōu)化出來沒問題 怎么用 pwscf 就優(yōu)花不了呢？ 以下是 輸入文件 &control calculation = 'relax', restart_mode='from_scratch', !do a new calculation, else 'from_start' prefix='I_i.relax', pseudo_dir = '/auto/rcf-proj2/op/wl_903/I_int.save', outdir= './', ! forc_conv_thr = 1.0D-3, !1.0D-3 is the default ! etot_conv_thr = 1.0D-4, !1.0D-4 is the default nstep= 1000, / &system ibrav= 0, celldm(1)=1.8897, nat= 97, ntyp= 5, ecutwfc = 40.D0, ecutrho = 300.D0, !for norm-conserving pseudo I must use the default value occupations = 'smearing', !for force/opt/md, 'tetrahedral' is used for DOS, if 'smearing' is chosed, the following two card needs to be set smearing = 'gauss', !gauss is the default degauss = 0.02, input_dft = 'PBE' !or vdw-DF2 ! noncolin = .true. !for soc ! lspinorb = .true. !for soc / &electrons ! mixing_mode = 'plain' !plain is the default ! mixing_beta = 0.1D0 !0.7d0 is the default conv_thr = 1.0d-8 !1.0d-6 is the default, electron_maxstep = 100 diagonalization = 'cg' / &IONS !use only calculation = relax, md, vc-relax, vc-md ion_dynamics = 'bfgs' !case relax, bfgs(default),damp (for constranints), case md, verlet (default) case vc-relax, bfgs (default, cell_dynamics must also be bfgs), damp pot_extrapolation = "second_order", wfc_extrapolation = "second_order", trust_radius_max = 0.2D0, trust_radius_ini = 0.1D0, / !&cell ! cell_dynamics = 'bfgs' !/ ATOMIC_SPECIES !ATOM mass used only in MD and relax using Damped MD H 1.0080000162 H.pbe-rrkjus.UPF C 12.0109996796 C.pbe-rrkjus.UPF N 14.0069999695 N.pbe-rrkjus.UPF I 126.9039993286 I.pbe-n-rrkjus_psl.0.2.UPF Pb 207.1999969482 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF CELL_PARAMETERS (alta) 12.781200000000002 0.000000000000000 0.000000000000000 0.000000000000000 12.768300000000002 0.000000000000000 0.000000000000000 0.000000000000000 12.771799999999999 K_POINTS {automatic} 3 3 3 0 0 0 ATOMIC_POSITIONS (crystal) !if calculation=band or nscf these positions will be ignored H 0.4131800000000003 0.0225200000000000 0.4417900000000002 H 0.0205600000000000 0.4366400000000003 0.4124400000000002 H 0.4401400000000002 0.4125200000000003 0.0251900000000000 H 0.0050200000000000 0.0895700000000000 0.0903000000000000 H 0.0939300000000000 0.0877100000000000 0.4953900000000002 H 0.0953000000000000 0.4960100000000002 0.0878400000000000 H 0.9131800000000004 0.0225200000000000 0.4417900000000002 H 0.5205599999999999 0.4366400000000002 0.4124400000000001 H 0.9401400000000005 0.4125200000000003 0.0251900000000000 H 0.5050200000000001 0.0895700000000000 0.0903000000000000 H 0.5939300000000002 0.0877100000000000 0.4953900000000002 H 0.5953000000000002 0.4960100000000002 0.0878400000000000 H 0.4131800000000002 0.5225200000000002 0.4417900000000001 H 0.0205600000000000 0.9366400000000007 0.4124400000000002 H 0.4401400000000002 0.9125200000000006 0.0251900000000000 H 0.0050200000000000 0.5895700000000002 0.0903000000000000 H 0.0939300000000000 0.5877100000000002 0.4953900000000002 H 0.0953000000000000 0.9960100000000007 0.0878400000000000 H 0.9131800000000002 0.5225200000000002 0.4417900000000001 H 0.5205599999999999 0.9366400000000005 0.4124400000000001 H 0.9401400000000005 0.9125200000000006 0.0251900000000000 H 0.5050200000000001 0.5895700000000002 0.0903000000000000 H 0.5939300000000002 0.5877100000000002 0.4953900000000002 H 0.5953000000000002 0.9960100000000007 0.0878400000000000 H 0.4131800000000003 0.0225200000000000 0.9417900000000005 H 0.0205600000000000 0.4366400000000003 0.9124400000000005 H 0.4401400000000001 0.4125200000000002 0.5251900000000002 H 0.0050200000000000 0.0895700000000000 0.5903000000000002 H 0.0939300000000000 0.0877100000000001 0.9953900000000004 H 0.0953000000000000 0.4960100000000002 0.5878400000000003 H 0.9131800000000004 0.0225200000000000 0.9417900000000005 H 0.5205599999999999 0.4366400000000002 0.9124400000000004 H 0.9401400000000004 0.4125200000000002 0.5251900000000002 H 0.5050200000000001 0.0895700000000000 0.5903000000000002 H 0.5939300000000003 0.0877100000000001 0.9953900000000004 H 0.5953000000000002 0.4960100000000002 0.5878400000000003 H 0.4131800000000002 0.5225200000000002 0.9417900000000004 H 0.0205600000000000 0.9366400000000007 0.9124400000000005 H 0.4401400000000001 0.9125200000000003 0.5251900000000002 H 0.0050200000000000 0.5895700000000002 0.5903000000000002 H 0.0939300000000000 0.5877100000000003 0.9953900000000004 H 0.0953000000000000 0.9960100000000007 0.5878400000000004 H 0.9131800000000002 0.5225200000000002 0.9417900000000004 H 0.5205599999999999 0.9366400000000005 0.9124400000000004 H 0.9401400000000004 0.9125200000000003 0.5251900000000002 H 0.5050200000000001 0.5895700000000002 0.5903000000000002 H 0.5939300000000003 0.5877100000000003 0.9953900000000004 H 0.5953000000000002 0.9960100000000007 0.5878400000000004 C 0.4747400000000002 0.4729700000000002 0.4751600000000002 C 0.9747400000000008 0.4729700000000004 0.4751600000000003 C 0.4747400000000003 0.9729700000000007 0.4751600000000003 C 0.9747400000000009 0.9729700000000009 0.4751600000000004 C 0.4747400000000003 0.4729700000000004 0.9751600000000007 C 0.9747400000000009 0.4729700000000005 0.9751600000000008 C 0.4747400000000004 0.9729700000000009 0.9751600000000008 C 0.9747400000000012 0.9729700000000010 0.9751600000000009 N 0.0454700000000000 0.0394900000000000 0.0399300000000000 N 0.5454700000000002 0.0394900000000000 0.0399300000000000 N 0.0454700000000000 0.5394900000000005 0.0399300000000000 N 0.5454700000000002 0.5394900000000005 0.0399300000000000 N 0.0454699999999999 0.0394900000000000 0.5399300000000000 N 0.5454700000000002 0.0394900000000000 0.5399300000000000 N 0.0454699999999999 0.5394900000000004 0.5399300000000000 N 0.5454700000000002 0.5394900000000003 0.5399300000000000 I 0.2306700000000000 0.4898900000000002 0.2484700000000001 I 0.2468300000000001 0.2321900000000001 0.4905000000000002 I 0.4915800000000001 0.2436300000000001 0.2292300000000001 I 0.7306700000000004 0.4898900000000002 0.2484700000000001 I 0.7468300000000003 0.2321900000000001 0.4905000000000002 I 0.9915800000000005 0.2436300000000002 0.2292300000000001 I 0.2306700000000001 0.9898900000000006 0.2484700000000001 I 0.2468300000000001 0.7321900000000003 0.4905000000000002 I 0.4915800000000001 0.7436300000000004 0.2292300000000001 I 0.7306700000000005 0.9898900000000006 0.2484700000000001 I 0.7468300000000003 0.7321900000000003 0.4905000000000002 I 0.9915800000000005 0.7436300000000005 0.2292300000000001 I 0.2306700000000000 0.4898900000000002 0.7484700000000003 I 0.2468300000000001 0.2321900000000002 0.9905000000000005 I 0.4915800000000001 0.2436300000000001 0.7292300000000003 I 0.7306700000000004 0.4898900000000002 0.7484700000000003 I 0.7468300000000004 0.2321900000000002 0.9905000000000005 I 0.9915800000000005 0.2436300000000002 0.7292300000000004 I 0.2306700000000001 0.9898900000000006 0.7484700000000005 I 0.2468300000000001 0.7321900000000006 0.9905000000000005 I 0.4915800000000001 0.7436300000000004 0.7292300000000003 I 0.7306700000000005 0.9898900000000006 0.7484700000000005 I 0.7468300000000004 0.7321900000000006 0.9905000000000005 I 0.9915800000000005 0.7436300000000005 0.7292300000000004 Pb 0.2446700000000002 0.2429400000000003 0.2435800000000002 Pb 0.7446700000000007 0.2429400000000002 0.2435800000000001 Pb 0.2446700000000001 0.7429400000000007 0.2435800000000001 Pb 0.7446700000000006 0.7429400000000006 0.2435800000000001 Pb 0.2446700000000001 0.2429400000000002 0.7435800000000001 Pb 0.7446700000000006 0.2429400000000002 0.7435800000000001 Pb 0.2446700000000001 0.7429400000000006 0.7435800000000001 Pb 0.7446700000000005 0.7429400000000005 0.7435800000000001 |
回復(fù)此樓» 猜你喜歡
材料專碩322分
已經(jīng)有5人回復(fù)
-
273求調(diào)劑
已經(jīng)有17人回復(fù)
-
材料科學(xué)與工程339求調(diào)劑
已經(jīng)有12人回復(fù)
-
332求調(diào)劑
已經(jīng)有8人回復(fù)
-
一志愿北交大材料工程總分358
已經(jīng)有8人回復(fù)
-
319求調(diào)劑
已經(jīng)有7人回復(fù)
-
266分，一志愿電氣工程，本科材料，求材料專業(yè)調(diào)劑
已經(jīng)有4人回復(fù)
-
307分求調(diào)劑
已經(jīng)有12人回復(fù)
-
0817化工學(xué)碩調(diào)劑
已經(jīng)有9人回復(fù)
-
320分，材料與化工專業(yè)，求調(diào)劑
已經(jīng)有16人回復(fù)
» 本主題相關(guān)價(jià)值貼推薦，對(duì)您同樣有幫助:
- PWSCF 計(jì)算電荷密度差分 提示 input conversion error
已經(jīng)有0人回復(fù)
- pwscf error----end of file reading atomic positions
已經(jīng)有2人回復(fù)
- PWSCF 如何判斷 以收斂
已經(jīng)有2人回復(fù)
- quantum-espresso（原先叫pwscf）安裝問題
已經(jīng)有8人回復(fù)
- 求助Zn, S 的贗勢(shì)
已經(jīng)有5人回復(fù)
- 編譯pwscf提示找不到F77的庫
已經(jīng)有10人回復(fù)
- 請(qǐng)教：PWscf編譯后運(yùn)行example01 出錯(cuò)，出現(xiàn)ERROR IN：iotk_scan_end 應(yīng)該怎么解決？
已經(jīng)有5人回復(fù)
- pwscf 安裝測(cè)試出問題。。求救
已經(jīng)有2人回復(fù)
- pwscf計(jì)算integrated charge出錯(cuò)及不收斂
已經(jīng)有13人回復(fù)
- 請(qǐng)教有人用過黃良鋒的hTST_code作指前因子計(jì)算不？
已經(jīng)有10人回復(fù)
- 大家?guī)兔o診斷一下這個(gè)問題
已經(jīng)有3人回復(fù)
- PWscf4.3.2修改參數(shù)后無法運(yùn)行
已經(jīng)有2人回復(fù)
- abinit中贗勢(shì)的含義
已經(jīng)有22人回復(fù)
- 【求助】pwscf錯(cuò)誤提示diagonalization(ZHEGV*) falied
已經(jīng)有8人回復(fù)
- 【求助】pwgui安裝
已經(jīng)有21人回復(fù)
- 【求助】mpi不并行。。。
已經(jīng)有6人回復(fù)
- 【求助】PWSCF計(jì)算介電極化時(shí)為何出現(xiàn)如下提示？
已經(jīng)有19人回復(fù)
- 【求助】運(yùn)行出錯(cuò)！
已經(jīng)有10人回復(fù)
damao4361556
實(shí)習(xí)版主
- 應(yīng)助: 4 (幼兒園)
- 金幣: 38.8
- 紅花: 3
- 帖子: 479
- 在線: 435.8小時(shí)
- 蟲號(hào): 917440
- 注冊(cè): 2009-12-01
- 專業(yè): 理論和計(jì)算化學(xué)
★
小木蟲: 金幣+0.5, 給個(gè)紅包，謝謝回帖
小木蟲: 金幣+0.5, 給個(gè)紅包，謝謝回帖
|
謝謝。 對(duì)于 Atomic position 后面的單位 可能為alat crystal？ 單位為alat時(shí) 也是乘以那個(gè)縮放 因子嗎？ 我看說明書說以alat為單位 是 alat : atomic positions are in cartesian coordinates, in units of the lattice parameter (either celldm(1) or A). 不明白還為什么以 晶格參數(shù)為單位 我現(xiàn)在需要寫個(gè)代碼 來轉(zhuǎn)換 vasp 里的poscar 的分?jǐn)?shù)坐標(biāo) 到 QE 里 單位為alat的坐標(biāo)， 所以需要確切的知道他們之間的轉(zhuǎn)換關(guān)系 先謝謝了 這個(gè)問題困擾我很久了 |
7樓2015-05-08 10:03:59
KalaShayminS
主管區(qū)長(zhǎng)
- 應(yīng)助: 432 (碩士)
- 金幣: 6174.2
- 紅花: 56
- 帖子: 1088
- 在線: 379小時(shí)
- 蟲號(hào): 2408111
- 注冊(cè): 2013-04-08
2樓2015-05-07 15:07:40
damao4361556
兌換貴賓
- 應(yīng)助: 4 (幼兒園)
- 金幣: 38.8
- 紅花: 3
- 帖子: 479
- 在線: 435.8小時(shí)
- 蟲號(hào): 917440
- 注冊(cè): 2009-12-01
- 專業(yè): 理論和計(jì)算化學(xué)
★
小木蟲: 金幣+0.5, 給個(gè)紅包，謝謝回帖
小木蟲: 金幣+0.5, 給個(gè)紅包，謝謝回帖
|
你好 非常感謝你的回復(fù)。 試著調(diào)了下 還是有問題。 提示 task # 76 from read_cards : error # 97 end of file reading atomic positions 檢查了半天也沒查出來到底哪錯(cuò)了。 我 坐標(biāo) 是MS 里 castep 生成的cell 文件里拷貝過來的， 為分?jǐn)?shù)坐標(biāo)。 晶格參數(shù) 也是拷貝的cell文件里面的 后面單位為 alat celldm（1） 設(shè)置 為 1.8892 請(qǐng)問這樣 有問題嗎？ 以下 為 輸入文件， 非常感謝 &control calculation = 'relax', restart_mode='from_scratch', !do a new calculation, else 'from_start' outdir= './', ! forc_conv_thr = 1.0D-3, !1.0D-3 is the default ! etot_conv_thr = 1.0D-4, !1.0D-4 is the default nstep= 1000, / &system ibrav= 0, celldm(1)=1.8897, nat= 97, ntyp= 5, ecutwfc = 40.D0, ecutrho = 300.D0, !for norm-conserving pseudo I must use the default value occupations = 'smearing', !for force/opt/md, 'tetrahedral' is used for DOS, if 'smearing' is chosed, the following two card needs to be set smearing = 'gauss', !gauss is the default degauss = 0.02, input_dft = 'PBE' !or vdw-DF2 ! noncolin = .true. !for soc ! lspinorb = .true. !for soc / &electrons ! mixing_mode = 'plain' !plain is the default ! mixing_beta = 0.1D0 !0.7d0 is the default conv_thr = 1.0d-8 !1.0d-6 is the default, electron_maxstep = 100 diagonalization = 'cg' / &IONS !use only calculation = relax, md, vc-relax, vc-md ! pot_extrapolation = "second_order", ! wfc_extrapolation = "second_order", trust_radius_max = 0.2D0, trust_radius_ini = 0.1D0, / !&cell ! cell_dynamics = 'bfgs' !/ ATOMIC_SPECIES !ATOM mass used only in MD and relax using Damped MD H 1.0080000162 H.pbe-rrkjus.UPF C 12.0109996796 C.pbe-rrkjus.UPF N 14.0069999695 N.pbe-rrkjus.UPF I 126.9039993286 I.pbe-n-rrkjus_psl.0.2.UPF Pb 207.1999969482 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF CELL_PARAMETERS (alta) 12.781200000000002 0.000000000000000 0.000000000000000 0.000000000000000 12.768300000000002 0.000000000000000 0.000000000000000 0.000000000000000 12.771799999999999 K_POINTS {automatic} 3 3 3 0 0 0 ATOMIC_POSITIONS (crystal) !if calculation=band or nscf these positions will be ignored H 0.4131800000000003 0.0225200000000000 0.4417900000000002 H 0.0205600000000000 0.4366400000000003 0.4124400000000002 H 0.4401400000000002 0.4125200000000003 0.0251900000000000 H 0.0050200000000000 0.0895700000000000 0.0903000000000000 H 0.0939300000000000 0.0877100000000000 0.4953900000000002 H 0.0953000000000000 0.4960100000000002 0.0878400000000000 H 0.9131800000000004 0.0225200000000000 0.4417900000000002 H 0.5205599999999999 0.4366400000000002 0.4124400000000001 H 0.9401400000000005 0.4125200000000003 0.0251900000000000 H 0.5050200000000001 0.0895700000000000 0.0903000000000000 H 0.5939300000000002 0.0877100000000000 0.4953900000000002 H 0.5953000000000002 0.4960100000000002 0.0878400000000000 H 0.4131800000000002 0.5225200000000002 0.4417900000000001 H 0.0205600000000000 0.9366400000000007 0.4124400000000002 H 0.4401400000000002 0.9125200000000006 0.0251900000000000 H 0.0050200000000000 0.5895700000000002 0.0903000000000000 H 0.0939300000000000 0.5877100000000002 0.4953900000000002 H 0.0953000000000000 0.9960100000000007 0.0878400000000000 H 0.9131800000000002 0.5225200000000002 0.4417900000000001 H 0.5205599999999999 0.9366400000000005 0.4124400000000001 H 0.9401400000000005 0.9125200000000006 0.0251900000000000 H 0.5050200000000001 0.5895700000000002 0.0903000000000000 H 0.5939300000000002 0.5877100000000002 0.4953900000000002 H 0.5953000000000002 0.9960100000000007 0.0878400000000000 H 0.4131800000000003 0.0225200000000000 0.9417900000000005 H 0.0205600000000000 0.4366400000000003 0.9124400000000005 H 0.4401400000000001 0.4125200000000002 0.5251900000000002 H 0.0050200000000000 0.0895700000000000 0.5903000000000002 H 0.0939300000000000 0.0877100000000001 0.9953900000000004 H 0.0953000000000000 0.4960100000000002 0.5878400000000003 H 0.9131800000000004 0.0225200000000000 0.9417900000000005 H 0.5205599999999999 0.4366400000000002 0.9124400000000004 H 0.9401400000000004 0.4125200000000002 0.5251900000000002 H 0.5050200000000001 0.0895700000000000 0.5903000000000002 H 0.5939300000000003 0.0877100000000001 0.9953900000000004 H 0.5953000000000002 0.4960100000000002 0.5878400000000003 H 0.4131800000000002 0.5225200000000002 0.9417900000000004 H 0.0205600000000000 0.9366400000000007 0.9124400000000005 H 0.4401400000000001 0.9125200000000003 0.5251900000000002 H 0.0050200000000000 0.5895700000000002 0.5903000000000002 H 0.0939300000000000 0.5877100000000003 0.9953900000000004 H 0.0953000000000000 0.9960100000000007 0.5878400000000004 H 0.9131800000000002 0.5225200000000002 0.9417900000000004 H 0.5205599999999999 0.9366400000000005 0.9124400000000004 H 0.9401400000000004 0.9125200000000003 0.5251900000000002 H 0.5050200000000001 0.5895700000000002 0.5903000000000002 H 0.5939300000000003 0.5877100000000003 0.9953900000000004 H 0.5953000000000002 0.9960100000000007 0.5878400000000004 C 0.4747400000000002 0.4729700000000002 0.4751600000000002 C 0.9747400000000008 0.4729700000000004 0.4751600000000003 C 0.4747400000000003 0.9729700000000007 0.4751600000000003 C 0.9747400000000009 0.9729700000000009 0.4751600000000004 C 0.4747400000000003 0.4729700000000004 0.9751600000000007 C 0.9747400000000009 0.4729700000000005 0.9751600000000008 C 0.4747400000000004 0.9729700000000009 0.9751600000000008 C 0.9747400000000012 0.9729700000000010 0.9751600000000009 N 0.0454700000000000 0.0394900000000000 0.0399300000000000 N 0.5454700000000002 0.0394900000000000 0.0399300000000000 N 0.0454700000000000 0.5394900000000005 0.0399300000000000 N 0.5454700000000002 0.5394900000000005 0.0399300000000000 N 0.0454699999999999 0.0394900000000000 0.5399300000000000 N 0.5454700000000002 0.0394900000000000 0.5399300000000000 N 0.0454699999999999 0.5394900000000004 0.5399300000000000 N 0.5454700000000002 0.5394900000000003 0.5399300000000000 I 0.2306700000000000 0.4898900000000002 0.2484700000000001 I 0.2468300000000001 0.2321900000000001 0.4905000000000002 I 0.4915800000000001 0.2436300000000001 0.2292300000000001 I 0.7306700000000004 0.4898900000000002 0.2484700000000001 I 0.7468300000000003 0.2321900000000001 0.4905000000000002 I 0.9915800000000005 0.2436300000000002 0.2292300000000001 I 0.2306700000000001 0.9898900000000006 0.2484700000000001 I 0.2468300000000001 0.7321900000000003 0.4905000000000002 I 0.4915800000000001 0.7436300000000004 0.2292300000000001 I 0.7306700000000005 0.9898900000000006 0.2484700000000001 I 0.7468300000000003 0.7321900000000003 0.4905000000000002 I 0.9915800000000005 0.7436300000000005 0.2292300000000001 I 0.2306700000000000 0.4898900000000002 0.7484700000000003 I 0.2468300000000001 0.2321900000000002 0.9905000000000005 I 0.4915800000000001 0.2436300000000001 0.7292300000000003 I 0.7306700000000004 0.4898900000000002 0.7484700000000003 I 0.7468300000000004 0.2321900000000002 0.9905000000000005 I 0.9915800000000005 0.2436300000000002 0.7292300000000004 I 0.2306700000000001 0.9898900000000006 0.7484700000000005 I 0.2468300000000001 0.7321900000000006 0.9905000000000005 I 0.4915800000000001 0.7436300000000004 0.7292300000000003 I 0.7306700000000005 0.9898900000000006 0.7484700000000005 I 0.7468300000000004 0.7321900000000006 0.9905000000000005 I 0.9915800000000005 0.7436300000000005 0.7292300000000004 Pb 0.2446700000000002 0.2429400000000003 0.2435800000000002 Pb 0.7446700000000007 0.2429400000000002 0.2435800000000001 Pb 0.2446700000000001 0.7429400000000007 0.2435800000000001 Pb 0.7446700000000006 0.7429400000000006 0.2435800000000001 Pb 0.2446700000000001 0.2429400000000002 0.7435800000000001 Pb 0.7446700000000006 0.2429400000000002 0.7435800000000001 Pb 0.2446700000000001 0.7429400000000006 0.7435800000000001 Pb 0.7446700000000005 0.7429400000000005 0.7435800000000001 |
3樓2015-05-08 02:44:26
damao4361556
版主
- 應(yīng)助: 4 (幼兒園)
- 金幣: 38.8
- 紅花: 3
- 帖子: 479
- 在線: 435.8小時(shí)
- 蟲號(hào): 917440
- 注冊(cè): 2009-12-01
- 專業(yè): 理論和計(jì)算化學(xué)
★
小木蟲: 金幣+0.5, 給個(gè)紅包，謝謝回帖
小木蟲: 金幣+0.5, 給個(gè)紅包，謝謝回帖
|
KalaShayminS 你好。 關(guān)于pwscf 輸入結(jié)構(gòu)的構(gòu)建 我現(xiàn)在還是不太明白啊。 我通用的做法是 ： celldm(1) = 1.8892 ibrav=0 cell parameter 從 castep cell文件拷過來， 單位為 alat atomic position 也從cell文件拷過來， 單位為 crystal 我看到有些 同樣也是 Ibrav=0 但是atomic position 后的 單位 卻為 alat 呢？ 我查了 說明書 說的是 原子坐標(biāo)以alat為單位的話？ 是以 cell parameter 和 celldm(1) 為單位？ 這是什么意思呢？ 到底最后 都是 以什么味單位呢？ 有點(diǎn)懵了。 現(xiàn)在的問題是： 1. celldm(1) 這個(gè)值到底是怎么得來的 2. 晶格參數(shù) 的單位 到底是什么？ 原子坐標(biāo)的單位 為 alat的話 具體是怎么個(gè)單位換算關(guān)系呢？ 一直在優(yōu)化結(jié)構(gòu) 也不知道 這么做的 是不是對(duì)的。 還麻煩您的解答 謝謝 祝好 |
4樓2015-05-08 06:47:30
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 一志愿北交大材料工程總分358 +7 | cs0106 2026-04-01 | 8/400 |
|
|---|---|---|---|---|
|
|
[考研] 08生物與醫(yī)藥專碩初試346找調(diào)劑 +4 | dianeeee 2026-04-01 | 4/200 |
|
|
|
[考研] 一志愿鄭大材料工程290求調(diào)劑 +16 | Youth_ 2026-03-30 | 16/800 |
|
|
|
[考研] 070300化學(xué)279求調(diào)劑 +12 | 哈哈哈^_^ 2026-03-31 | 14/700 |
|
|
[考研] 一志愿天津大學(xué)339材料與化工求調(diào)劑 +4 | 江往賣魚 2026-03-26 | 4/200 |
|
|
|
[考研] 0856材料與化工調(diào)劑，339 +10 | 10213207 2026-03-31 | 10/500 |
|
|
|
[考研] 一志愿華東理工大學(xué)，080500學(xué)碩，317分，求調(diào)劑 +9 | s1145 2026-03-31 | 9/450 |
|
|
|
[考研] 本2一志愿C9-333分，材料科學(xué)與工程，求調(diào)劑 +9 | 升升不降 2026-03-31 | 9/450 |
|
|
|
[考研] 353求調(diào)劑 +3 | 江上楓_26 2026-03-28 | 3/150 |
|
|
|
[考研] 286求調(diào)劑 +6 | Faune 2026-03-30 | 6/300 |
|
|
|
[考研] 吉大生物學(xué)326分求調(diào)劑 +3 | sunnyupup 2026-03-31 | 3/150 |
|
|
|
[考研] 370求調(diào)劑 +3 | 080700調(diào)劑 2026-03-30 | 3/150 |
|
|
|
[有機(jī)交流]
 甲基亞磺磺酸鈉和甲基磺酸酯反應(yīng)機(jī)理
 10+3
|
kaobao456 2026-03-29 | 4/200 |
|
|
|
[考研] 求調(diào)劑 +7 | 青春裁為三截 2026-03-29 | 7/350 |
|
|
|
[考研] 壓國家一區(qū)線，求導(dǎo)師收留，有恩必謝！ +7 | 迷人的哈哈 2026-03-28 | 7/350 |
|
|
|
[考研] 315分求調(diào)劑 +7 | 26考研上岸版26 2026-03-26 | 7/350 |
|
|
|
[考研] 070300化學(xué)求調(diào)劑 +4 | 起個(gè)名咋這么難 2026-03-27 | 4/200 |
|
|
|
[考研] 081200-11408-276學(xué)碩求調(diào)劑 +4 | 崔wj 2026-03-26 | 4/200 |
|
|
|
[考研] 中國科學(xué)院深圳先進(jìn)技術(shù)研究院-光纖傳感課題組招生-中國科學(xué)院大學(xué)、深圳理工大學(xué)聯(lián)培 +5 | YangTyu1 2026-03-26 | 5/250 |
|
|
|
[考研] 環(huán)境專碩324分求調(diào)劑推薦 +5 | 軒小寧—— 2026-03-26 | 5/250 |
|