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gleerat木蟲(chóng) (正式寫(xiě)手)
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[交流]
【求助】運(yùn)行出錯(cuò)
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我在運(yùn)行PWscf時(shí)，出現(xiàn)如下對(duì)稱(chēng)性錯(cuò)誤，請(qǐng)各位大牛們幫幫忙哈，謝謝各位了！謝謝！ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Found symmetry operation: I + ( 0.0000 -0.5000 -0.5000) This is a supercell, fractional translation are disabled warning: symmetry operation # 2 not compatible with FFT grid. 0 -1 1 0 -1 0 1 -1 0 warning: symmetry operation # 3 not compatible with FFT grid. -1 0 0 -1 0 1 -1 1 0 warning: symmetry operation # 4 not compatible with FFT grid. 0 1 -1 1 0 -1 0 0 -1 warning: symmetry operation # 6 not compatible with FFT grid. 0 1 -1 0 1 0 -1 1 0 warning: symmetry operation # 7 not compatible with FFT grid. 1 0 0 1 0 -1 1 -1 0 warning: symmetry operation # 8 not compatible with FFT grid. 0 -1 1 -1 0 1 0 0 1 |
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goldenfisher
金蟲(chóng) (著名寫(xiě)手)
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2樓2010-09-17 21:25:31
gleerat
木蟲(chóng) (正式寫(xiě)手)
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&CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = './' , pseudo_dir = './' , prefix = 'CaFe2As2' , disk_io = 'default' , verbosity = 'default' , tprnfor = .true. , / &SYSTEM ibrav = 10, celldm(1) = 5.5062, celldm(2) = 5.4502 celldm(3) = 11.664, nat = 5, ntyp = 3, ecutwfc = 30.0 , ecutrho = 320.0 , nosym = .false. , nbnd = 80, occupations = 'smearing' , degauss = 0.05 , smearing = 'marzari-vanderbilt' , nspin = 1 , / &ELECTRONS mixing_beta = 0.3 , mixing_ndim = 10, diagonalization = 'david' , / ATOMIC_SPECIES Ca 40.078 Ca.pbe-nsp-van.UPF Fe 55.845 Fe.pbe-nd-rrkjus.UPF As 74.92159 As.pbe-n-van.UPF ATOMIC_POSITIONS crystal Ca 0.0000000000000000 0.0000000000000000 0.0000000000000000 1 1 1 Fe 0.2500000000000000 0.2500000000000001 0.2500000000000001 1 1 1 Fe 0.2500000000000000 -0.2500000000000001 0.2500000000000001 1 1 1 As 0.0000000000000000 0.0000000000000000 0.3546994010087879 1 1 1 As 0.0000000000000000 0.5000000000000000 0.1453005989912119 1 1 1 K_POINTS automatic 5 5 5 0 0 0 |
3樓2010-10-07 11:12:58
gleerat
木蟲(chóng) (正式寫(xiě)手)
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4樓2010-10-07 11:21:22
gleerat
木蟲(chóng) (正式寫(xiě)手)
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5樓2010-10-07 11:24:22
lono75
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6樓2010-10-07 19:03:22
goldenfisher
金蟲(chóng) (著名寫(xiě)手)
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★ ★
zxzj05(金幣+2):謝謝回帖交流 2010-10-07 22:44:46
gleerat(金幣+1): 2010-10-08 10:54:06
zxzj05(金幣+2):謝謝回帖交流 2010-10-07 22:44:46
gleerat(金幣+1): 2010-10-08 10:54:06
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ibrav=10是Orthorhombic face-centered晶體構(gòu)型。你要確認(rèn)你的晶體確實(shí)是這種構(gòu)型。我認(rèn)為你寫(xiě)出來(lái)的晶體原子坐標(biāo)和你畫(huà)出來(lái)的圖不一致。你的是正交系，我想用ibrav=8,然后把每個(gè)不等價(jià)的原子坐標(biāo)都寫(xiě)出來(lái)就可以了。 另外，樓上的同仁，我想pwscf中的單位都是原子單位，celldm(1)=a的單位應(yīng)該是bohr，celld(2)(3)則是相對(duì)celldm(1)的值，也就是celldm(2)=b/a，celldm(3)=c/a。 |
7樓2010-10-07 22:04:07
gleerat
木蟲(chóng) (正式寫(xiě)手)
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8樓2010-10-08 11:10:33
gleerat
木蟲(chóng) (正式寫(xiě)手)
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- 專(zhuān)業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
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warning: symmetry operation # 3 not allowed. fractional translation: 0.5000000 0.0000000 0.5000000 in crystal coordinates warning: symmetry operation # 4 not allowed. fractional translation: 0.0000000 0.5000000 0.5000000 in crystal coordinates warning: symmetry operation # 7 not allowed. fractional translation: 0.0000000 0.5000000 -0.5000000 in crystal coordinates warning: symmetry operation # 8 not allowed. fractional translation: 0.5000000 0.0000000 -0.5000000 in crystal coordinates 我改了一下輸入文件，出現(xiàn)以上的錯(cuò)誤，一下是輸入文件，請(qǐng)指教，謝謝你。 &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = './' , pseudo_dir = './' , prefix = 'CaFe2As2' , disk_io = 'default' , verbosity = 'default' , tprnfor = .true. , / &SYSTEM ibrav = 8, celldm(1) = 5.5062, celldm(2) = 5.4502 celldm(3) = 11.664, nat = 14, ntyp = 3, ecutwfc = 30.0 , ecutrho = 320.0 , nosym = .false. , nbnd = 80, occupations = 'smearing' , degauss = 0.05 , smearing = 'marzari-vanderbilt' , nspin = 1 , / &ELECTRONS mixing_beta = 0.3 , mixing_ndim = 10, diagonalization = 'david' , / ATOMIC_SPECIES Ca 40.078 Ca.pbe-nsp-van.UPF Fe 55.845 Fe.pbe-nd-rrkjus.UPF As 74.92159 As.pbe-n-van.UPF ATOMIC_POSITIONS crystal Ca 0.0000000000000000 0.0000000000000000 0.0000000000000000 1 1 1 Ca 0.5000000000000000 0.5000000000000000 0.0000000000000000 1 1 1 Ca 0.5000000000000000 0.0000000000000000 0.5000000000000000 1 1 1 Ca 0.0000000000000000 0.5000000000000000 0.5000000000000000 1 1 1 Fe 0.2500000000000000 0.2500000000000001 0.2500000000000001 1 1 1 Fe 0.2500000000000000 0.2500000000000001 0.7500000000000001 1 1 1 As 0.0000000000000000 0.0000000000000000 0.3546994010087879 1 1 1 As 0.5000000000000000 0.5000000000000000 0.3546994010087879 1 1 1 As 0.0000000000000000 0.5000000000000000 0.1453005989912119 1 1 1 As 0.5000000000000000 0.0000000000000000 0.1453005989912119 1 1 1 As 0.0000000000000000 0.0000000000000000 0.6453005990000000 1 1 1 As 0.5000000000000000 0.5000000000000000 0.6453005990000000 1 1 1 As 0.0000000000000000 0.5000000000000000 0.8546994010000000 1 1 1 As 0.5000000000000000 0.0000000000000000 0.8546994010000000 1 1 1 K_POINTS automatic 5 5 5 0 0 0 |
9樓2010-10-08 11:56:25
goldenfisher
金蟲(chóng) (著名寫(xiě)手)
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10樓2010-10-09 11:44:12
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