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PWSCF 提示 problems computing cholesky 已有4人参与
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 98 from cdiaghg : error # 911 problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 什么原因呢？ 是因为原子隔得太近吗， 我体系有个 原子间隙 缺陷，可能会有点近， 但是确实结构式这样啊。 我用VASP 优化出来没问题 怎么用 pwscf 就优花不了呢？ 以下是 输入文件 &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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如果ibrav 不等于零，celldm(1) - celldm(6) 有确定物理的物理意义，具体看帮助文件。 如果ibrav等于零，只有celldm(1)是个缩放因子，剩下的celldm没有意义。 无论ibrav取何种值，celldm(1)单位永远是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等价于 CELL_PARAMETERS {angstrom}，只所以这么写是因为XCrysDen不能识别CELL_PARAMETERS {angstrom}。 |
6楼2015-05-08 09:49:57
2楼2015-05-07 15:07:40
damao4361556
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你好 非常感谢你的回复。 试着调了下 还是有问题。 提示 task # 76 from read_cards : error # 97 end of file reading atomic positions 检查了半天也没查出来到底哪错了。 我 坐标 是MS 里 castep 生成的cell 文件里拷贝过来的， 为分数坐标。 晶格参数 也是拷贝的cell文件里面的 后面单位为 alat celldm（1） 设置 为 1.8892 请问这样 有问题吗？ 以下 为 输入文件， 非常感谢 &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楼2015-05-08 02:44:26
damao4361556
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KalaShayminS 你好。 关于pwscf 输入结构的构建 我现在还是不太明白啊。 我通用的做法是 ： celldm(1) = 1.8892 ibrav=0 cell parameter 从 castep cell文件拷过来， 单位为 alat atomic position 也从cell文件拷过来， 单位为 crystal 我看到有些 同样也是 Ibrav=0 但是atomic position 后的 单位 却为 alat 呢？ 我查了 说明书 说的是 原子坐标以alat为单位的话？ 是以 cell parameter 和 celldm(1) 为单位？ 这是什么意思呢？ 到底最后 都是 以什么味单位呢？ 有点懵了。 现在的问题是： 1. celldm(1) 这个值到底是怎么得来的 2. 晶格参数 的单位 到底是什么？ 原子坐标的单位 为 alat的话 具体是怎么个单位换算关系呢？ 一直在优化结构 也不知道 这么做的 是不是对的。 还麻烦您的解答 谢谢 祝好 |
4楼2015-05-08 06:47:30
