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總是提示 diagonalization (ZHEGV*) failed 這是輸出文件 Program PWSCF v.4.3 starts on 10Jan2012 at 9:29:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/ ... ng_Quantum-ESPRESSO Parallel version (MPI), running on 12 processors R & G space division: proc/pool = 12 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used warning: symmetry operation # 3 not allowed. fractional translation: 0.3333330 0.0000000 -0.1087162 in crystal coordinates Stick Mesh ---------- nst = 231, nstw = 41, nsts = 115 n.st n.stw n.sts n.g n.gw n.gs min 19 3 9 843 67 290 max 20 4 10 850 80 306 231 41 115 10145 865 3589 bravais-lattice index = 8 lattice parameter (a_0) = 4.9950 a.u. unit-cell volume = 211.8899 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 1 number of electrons = 66.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) EXX-fraction = 0.00 celldm(1)= 4.995000 celldm(2)= 0.577350 celldm(3)= 2.944860 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.577350 0.000000 ) a(3) = ( 0.000000 0.000000 2.944860 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.732052 0.000000 ) b(3) = ( 0.000000 0.000000 0.339575 ) PseudoPot. # 1 for Au read from file Au.pbe-van_ak.UPF MD5 check sum: 9040a7dcfae4ad769d923573f5dfd312 Pseudo is Ultrasoft, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 895 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.600 1.800 1.600 1.600 1.800 atomic species valence mass pseudopotential Au 11.00 196.96655 Au( 1.00) No symmetry found Cartesian axes site n. atom positions (a_0 units) 1 Au tau( 1) = ( 0.6666670 0.0000000 0.0000000 ) 2 Au tau( 2) = ( 0.3333330 1.0000000 0.1600770 ) 3 Au tau( 3) = ( 0.0000000 0.0000000 0.3201540 ) 4 Au tau( 4) = ( 0.5000000 0.5000000 0.3201540 ) 5 Au tau( 5) = ( 0.1666670 0.5000000 0.0000000 ) 6 Au tau( 6) = ( 0.8333330 0.5000000 0.1600770 ) number of k points= 74 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0277778 k( 3) = ( 0.0000000 0.2886753 0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.4330129 0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.5773505 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.7216882 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.8660258 0.0000000), wk = 0.0138889 k( 8) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0277778 k( 9) = ( 0.0833333 0.1443376 0.0000000), wk = 0.0277778 k( 10) = ( 0.0833333 0.2886753 0.0000000), wk = 0.0277778 k( 11) = ( 0.0833333 0.4330129 0.0000000), wk = 0.0277778 k( 12) = ( 0.0833333 0.5773505 0.0000000), wk = 0.0277778 k( 13) = ( 0.0833333 0.7216882 0.0000000), wk = 0.0277778 k( 14) = ( 0.0833333 -0.8660258 0.0000000), wk = 0.0277778 k( 15) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.1443376 0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.2886753 0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.4330129 0.0000000), wk = 0.0277778 k( 19) = ( 0.1666667 0.5773505 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 0.7216882 0.0000000), wk = 0.0277778 k( 21) = ( 0.1666667 -0.8660258 0.0000000), wk = 0.0277778 k( 22) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0277778 k( 23) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0277778 k( 24) = ( 0.2500000 0.2886753 0.0000000), wk = 0.0277778 k( 25) = ( 0.2500000 0.4330129 0.0000000), wk = 0.0277778 k( 26) = ( 0.2500000 0.5773505 0.0000000), wk = 0.0277778 k( 27) = ( 0.2500000 0.7216882 0.0000000), wk = 0.0277778 k( 28) = ( 0.2500000 -0.8660258 0.0000000), wk = 0.0277778 k( 29) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0277778 k( 30) = ( 0.3333333 0.1443376 0.0000000), wk = 0.0277778 k( 31) = ( 0.3333333 0.2886753 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 0.4330129 0.0000000), wk = 0.0277778 k( 33) = ( 0.3333333 0.5773505 0.0000000), wk = 0.0277778 k( 34) = ( 0.3333333 0.7216882 0.0000000), wk = 0.0277778 k( 35) = ( 0.3333333 -0.8660258 0.0000000), wk = 0.0277778 k( 36) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0277778 k( 37) = ( 0.4166667 0.1443376 0.0000000), wk = 0.0277778 k( 38) = ( 0.4166667 0.2886753 0.0000000), wk = 0.0277778 k( 39) = ( 0.4166667 0.4330129 0.0000000), wk = 0.0277778 k( 40) = ( 0.4166667 0.5773505 0.0000000), wk = 0.0277778 k( 41) = ( 0.4166667 0.7216882 0.0000000), wk = 0.0277778 k( 42) = ( 0.4166667 -0.8660258 0.0000000), wk = 0.0277778 k( 43) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 44) = ( -0.5000000 0.1443376 0.0000000), wk = 0.0277778 k( 45) = ( -0.5000000 0.2886753 0.0000000), wk = 0.0277778 k( 46) = ( -0.5000000 0.4330129 0.0000000), wk = 0.0277778 k( 47) = ( -0.5000000 0.5773505 0.0000000), wk = 0.0277778 k( 48) = ( -0.5000000 0.7216882 0.0000000), wk = 0.0277778 k( 49) = ( -0.5000000 -0.8660258 0.0000000), wk = 0.0138889 k( 50) = ( -0.0833333 0.1443376 0.0000000), wk = 0.0277778 k( 51) = ( -0.0833333 0.2886753 0.0000000), wk = 0.0277778 k( 52) = ( -0.0833333 0.4330129 0.0000000), wk = 0.0277778 k( 53) = ( -0.0833333 0.5773505 0.0000000), wk = 0.0277778 k( 54) = ( -0.0833333 0.7216882 0.0000000), wk = 0.0277778 k( 55) = ( -0.1666667 0.1443376 0.0000000), wk = 0.0277778 k( 56) = ( -0.1666667 0.2886753 0.0000000), wk = 0.0277778 k( 57) = ( -0.1666667 0.4330129 0.0000000), wk = 0.0277778 k( 58) = ( -0.1666667 0.5773505 0.0000000), wk = 0.0277778 k( 59) = ( -0.1666667 0.7216882 0.0000000), wk = 0.0277778 k( 60) = ( -0.2500000 0.1443376 0.0000000), wk = 0.0277778 k( 61) = ( -0.2500000 0.2886753 0.0000000), wk = 0.0277778 k( 62) = ( -0.2500000 0.4330129 0.0000000), wk = 0.0277778 k( 63) = ( -0.2500000 0.5773505 0.0000000), wk = 0.0277778 k( 64) = ( -0.2500000 0.7216882 0.0000000), wk = 0.0277778 k( 65) = ( -0.3333333 0.1443376 0.0000000), wk = 0.0277778 k( 66) = ( -0.3333333 0.2886753 0.0000000), wk = 0.0277778 k( 67) = ( -0.3333333 0.4330129 0.0000000), wk = 0.0277778 k( 68) = ( -0.3333333 0.5773505 0.0000000), wk = 0.0277778 k( 69) = ( -0.3333333 0.7216882 0.0000000), wk = 0.0277778 k( 70) = ( -0.4166667 0.1443376 0.0000000), wk = 0.0277778 k( 71) = ( -0.4166667 0.2886753 0.0000000), wk = 0.0277778 k( 72) = ( -0.4166667 0.4330129 0.0000000), wk = 0.0277778 k( 73) = ( -0.4166667 0.5773505 0.0000000), wk = 0.0277778 k( 74) = ( -0.4166667 0.7216882 0.0000000), wk = 0.0277778 G cutoff = 126.3983 ( 10145 G-vectors) FFT grid: ( 24, 15, 72) G cutoff = 63.1992 ( 3589 G-vectors) smooth grid: ( 15, 9, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 43, 40) NL pseudopotentials 0.07 Mb ( 43, 108) Each V/rho on FFT grid 0.03 Mb ( 2160) Each G-vector array 0.01 Mb ( 843) G-vector shells 0.00 Mb ( 431) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.02 Mb ( 40, 40) Each Arrays for rho mixing 0.26 Mb ( 2160, 8) Initial potential from superposition of free atoms starting charge 65.93504, renormalised to 66.00000 Starting wfc are 54 atomic wfcs %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from cdiaghg : error # 65 diagonalization (ZHEGV*) failed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Program PWSCF v.4.3 starts on 10Jan2012 at 11:36:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/ ... ng_Quantum-ESPRESSO Parallel version (MPI), running on 12 processors R & G space division: proc/pool = 12 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from card_kpoints : error # 1 end of file while reading automatic k points %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from card_kpoints : error # 1 end of file while reading automatic k points %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from card_kpoints : error # 1 end of file while reading automatic k points %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from card_kpoints : error # 1 end of file while reading automatic k points %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from card_kpoints : error # 1 end of file while reading automatic k points %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from card_kpoints : error # 1 end of file while reading automatic k points %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from card_kpoints : error # 1 end of file while reading automatic k points %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from card_kpoints : error # 1 end of file while reading automatic k points %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from card_kpoints : error # 1 end of file while reading automatic k points %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from card_kpoints : error # 1 end of file while reading automatic k points %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from card_kpoints : error # 1 end of file while reading automatic k points %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from card_kpoints : error # 1 end of file while reading automatic k points %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 輸入文件為 &control calculation='scf' restart_mode='from_scratch', PSEUDO_DIR='/home_fisica/wsun/pseudo', outdir='/home_fisica/wsun/au-layer/3' prefix='3layer' ! tstress = .true. tprnfor = .true. / &system ibrav = 8, celldm(1) =4.995,celldm(2) =0.57735,celldm(3) =2.94486, nat= 6, ntyp= 1, ecutwfc = 25.0, ecutrho = 200.0 occupations='smearing', smearing='gaussian', degauss=0.02 / &electrons diagonalization='david' conv_thr = 1.0e-8 mixing_beta = 0.7 / ATOMIC_SPECIES Au 196.96655 Au.pbe-van_ak.UPF ATOMIC_POSITIONS Au 0.666667 0.000000 0.000000 Au 0.333333 1.000000 0.160077 Au 0.000000 0.000000 0.320154 Au 0.500000 0.500000 0.320154 Au 0.166667 0.500000 0.000000 Au 0.833333 0.500000 0.160077 K_POINTS {gamma} 謝謝大家 快崩潰了 |
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topten-gg
銀蟲(chóng) (正式寫(xiě)手)
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- 蟲(chóng)號(hào): 457651
- 注冊(cè): 2007-11-12
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- 專(zhuān)業(yè): 理論和計(jì)算化學(xué)
3樓2012-01-13 18:33:59
souledge
專(zhuān)家顧問(wèn) (著名寫(xiě)手)
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專(zhuān)家經(jīng)驗(yàn): +174 - 1ST強(qiáng)帖: 19
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【答案】應(yīng)助回帖
★
感謝參與，應(yīng)助指數(shù) +1
fzx2008(金幣+1, 專(zhuān)家考核): 謝謝交流 2012-01-12 21:54:59
topten-gg(金幣+3): ★★★★★最佳答案 上午我已經(jīng)發(fā)現(xiàn)了 celldm1的單位我用的是angstrom 如果改成bohr就應(yīng)該可以了 我沒(méi)有安裝成功pwgui和xcrysden 建模的確有問(wèn)題 2012-01-13 00:33:57
感謝參與，應(yīng)助指數(shù) +1
fzx2008(金幣+1, 專(zhuān)家考核): 謝謝交流 2012-01-12 21:54:59
topten-gg(金幣+3): ★★★★★最佳答案 上午我已經(jīng)發(fā)現(xiàn)了 celldm1的單位我用的是angstrom 如果改成bohr就應(yīng)該可以了 我沒(méi)有安裝成功pwgui和xcrysden 建模的確有問(wèn)題 2012-01-13 00:33:57
 不知道LZ這是建的什么�！铱粗捕急罎⒌煤堋怀鲥e(cuò)才怪～難道LZ建模后都不用可視化的軟件看看結(jié)構(gòu)么？ |
2樓2012-01-12 19:50:57
souledge
專(zhuān)家顧問(wèn) (著名寫(xiě)手)
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專(zhuān)家經(jīng)驗(yàn): +174 - 1ST強(qiáng)帖: 19
- 應(yīng)助: 303 (大學(xué)生)
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★
liliangfang(金幣+1): 謝謝提示 2012-01-13 18:58:46
topten-gg(金幣+2): ★★★很有幫助 恩 我是按照0 0 0 0.5 0.5 0.5這樣的Si的坐標(biāo)格式寫(xiě)的 2012-01-13 22:13:21
liliangfang(金幣+1): 謝謝提示 2012-01-13 18:58:46
topten-gg(金幣+2): ★★★很有幫助 恩 我是按照0 0 0 0.5 0.5 0.5這樣的Si的坐標(biāo)格式寫(xiě)的 2012-01-13 22:13:21
|
實(shí)話說(shuō)，LZ的那個(gè)坐標(biāo)不知道從哪兒來(lái)的，我昨天就試過(guò)所有的alat、bohr、angstrom、crystal這四個(gè)可能了，沒(méi)一個(gè)模型讓人看著順溜的……LZ還是先好好檢查一下自己的模型數(shù)據(jù)吧～ |
4樓2012-01-13 18:52:21
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[考研] 一志愿南昌大學(xué)324求調(diào)劑 +7 | hanamiko 2026-03-27 | 7/350 |
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[考研] 一志愿211院校 344分 東北農(nóng)業(yè)大學(xué)生物學(xué)學(xué)碩，求調(diào)劑 +5 | 丶風(fēng)雪夜歸人丶 2026-03-26 | 8/400 |
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[考研] 085601 材料工程 313分 求調(diào)劑 +5 | Ong3 2026-03-27 | 5/250 |
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[考研] 求調(diào)劑 +6 | 林之夕 2026-03-24 | 6/300 |
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[考研] 一志愿北化求調(diào)劑 +3 | Jsman 2026-03-22 | 3/150 |
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[考研] 284求調(diào)劑 +15 | Zhao anqi 2026-03-22 | 15/750 |
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[考研] 0854電子信息求調(diào)劑 324 +4 | Promise-jyl 2026-03-23 | 4/200 |
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[考研] 086003食品工程求調(diào)劑 +6 | 淼淼111 2026-03-24 | 6/300 |
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[考博] 26申博自薦 +3 | whh869393 2026-03-24 | 3/150 |
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[基金申請(qǐng)] 請(qǐng)教下大家 2026年國(guó)家基金申請(qǐng)是雙盲審嗎？ +3 | lishucheng1 2026-03-22 | 5/250 |
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[考研] 336化工調(diào)劑 +4 | 王大坦1 2026-03-23 | 5/250 |
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