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PWSCF 提示 problems computing cholesky 已有4人參與
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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 |
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KalaShayminS
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2樓2015-05-07 15:07:40
damao4361556
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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
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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
KalaShayminS
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5樓2015-05-08 09:11:14
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如果ibrav 不等于零，celldm(1) - celldm(6) 有確定物理的物理意義，具體看幫助文件。 如果ibrav等于零，只有celldm(1)是個(gè)縮放因子，剩下的celldm沒有意義。 無論ibrav取何種值，celldm(1)單位永遠(yuǎn)是bohr。 CELL_PARAMETERS后面可以接bohr, angstrom, alat。alat就是前面制定的celldm(1)。 celldm(1) = 1.8892再加alat等價(jià)于 CELL_PARAMETERS {angstrom}，只所以這么寫是因?yàn)閄CrysDen不能識(shí)別CELL_PARAMETERS {angstrom}。 |
6樓2015-05-08 09:49:57
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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
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描述一個(gè)含有N個(gè)原子的晶體空間信息，需要3N+9個(gè)坐標(biāo)。其中9個(gè)是基矢坐標(biāo)，其余3N個(gè)是原子坐標(biāo)。 基矢坐標(biāo)和原子坐標(biāo)完全獨(dú)立，理論上可以用兩套坐標(biāo)系，比如說基矢用單位長度為bohr的笛卡爾坐標(biāo)系而原子坐標(biāo)用單位長度為angstrom的笛卡爾坐標(biāo)系。只不過原子坐標(biāo)多用分?jǐn)?shù)坐標(biāo)，給人一種原子坐標(biāo)依賴于基矢坐標(biāo)的錯(cuò)覺。 了解了這一點(diǎn)，就好理解QE輸入文件了。 如果ibrav不等于0，用的是QE自定義的一套基矢坐標(biāo)，這種情況下celldm(1) - celldm(6)都有確定物理意義。由于程序接管了基矢坐標(biāo)，需要指定的只有原子坐標(biāo)。原子坐標(biāo)可以用crsytal, bohr, angstrom, alat。這里alat的物理意義用個(gè)例子說明： 假如celldm(1) = 2.0，ATOMIC_POSITIONS后面接alat，意思就是說后面的原子坐標(biāo)是笛卡爾坐標(biāo)，這個(gè)笛卡爾坐標(biāo)單位長度是celldm(1)，也就是2.0 bohr。 這樣celldm(1) = 1.8892那種寫法也很好理解。1 angstrom = 1.8892 bohr，指定celldm(1) = 1.8892， 再指定ATOMIC_POSITIONS {alat}，就是說原子坐標(biāo)都是以1 angstrom (1.8892 bohr)為單位長度的笛卡爾坐標(biāo)。至于為什么不直接寫成ATOMIC_POSITIONS {angstrom}，是因?yàn)檫@么寫XCrysDen不能識(shí)別。 CELL_PARAMETERS后面可以接的選項(xiàng)和ATOMIC_POSITIONS一樣，除了沒有crystal這個(gè)選項(xiàng)。因?yàn)榛负驮幼鴺?biāo)獨(dú)立，上面關(guān)于原子的討論也適用于基矢。 你要寫轉(zhuǎn)換程序，只需要把celldm(1)設(shè)置成1.8892 * POSCAR中縮放系數(shù)，CELL_PARAMETERS后面接alat，ATOMIC_POSITIONS后面接crystal，基矢坐標(biāo)和原子分?jǐn)?shù)坐標(biāo)可以直接照搬過來。 |
8樓2015-05-08 12:03:56
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謝謝 liqizuiyang 如果我要將 poscar的分?jǐn)?shù)坐標(biāo)轉(zhuǎn)換成 alat （笛卡爾坐標(biāo)）的話 這之間是個(gè)什么樣的轉(zhuǎn)換關(guān)系呢？ QE里面的笛卡爾坐標(biāo) 后期可視化結(jié)構(gòu)比較方便， 例如 我celldm(1) = 1.889 cell_parameter card 里用的是 POSCAR里的晶格參數(shù)坐標(biāo)。 我目前看到的一個(gè)代碼 說 要進(jìn)行這樣的轉(zhuǎn)換， 是這樣進(jìn)行的： 將 poscar里的晶格參數(shù)（九個(gè)） 分別 乘以標(biāo)度因子 1 后 為： tv1(0) tv1(1) tv1(2) tv2(0) tv2(1) tv2(2) tv3(0) tv3(1) tv3(2) 再將poscar里的所有分?jǐn)?shù)坐標(biāo) 讀入數(shù)組 x[ ][ ] 則新的XYZ 坐標(biāo)分別為： 單位為alat X = X [0] * tv1[0] Y = X[0] * tv2[1] Z = X[0] * tv3[2] 不理解為什么要分別乘以三個(gè)晶格參數(shù)呢？難道分?jǐn)?shù)坐標(biāo) 轉(zhuǎn)換成笛卡爾坐標(biāo) 就是分別乘以 晶格參數(shù)？ 謝謝。 |
9樓2015-05-09 01:10:41
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10樓2015-05-09 09:58:50
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