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[交流]
【求助】pwscf錯(cuò)誤提示diagonalization(ZHEGV*) falied
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out輸出：Program PWSCF v.4.2 starts on 23Dec2010 at 10:15:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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 1 processors 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... file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 320 npp = 320 ncplane = 625 Planes per process (smooth): nr3s= 216 npps= 216 ncplanes= 324 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 320 409 82567 216 187 25245 61 5005 bravais-lattice index = 12 lattice parameter (a_0) = 4.7089 a.u. unit-cell volume = 1134.9842 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 1 number of electrons = 90.00 number of Kohn-Sham states= 285 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 265.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.2000 number of iterations used = 8 local-TF mixing Exchange-correlation = SLA PW PBE PBE (1434) EXX-fraction = 0.00 celldm(1)= 4.708905 celldm(2)= 1.000000 celldm(3)= 12.551612 celldm(4)= -0.500000 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 12.551612 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.079671 ) PseudoPot. # 1 for Ni read from file Ni.pbe-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 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 0 coefficients atomic species valence mass pseudopotential Ni 10.00 1.00000 Ni( 1.00) Starting magnetic structure atomic species magnetization Ni 0.200 No symmetry found Cartesian axes site n. atom positions (a_0 units) 1 Ni tau( 1) = ( 0.3000000 0.4618802 0.8164967 ) 2 Ni tau( 2) = ( 0.3000000 0.4618802 3.2659867 ) 3 Ni tau( 3) = ( 0.3000000 0.4618802 5.7154768 ) 4 Ni tau( 4) = ( -0.2000000 0.7505554 0.0000000 ) 5 Ni tau( 5) = ( 0.8000000 0.1732051 1.6329934 ) 6 Ni tau( 6) = ( -0.7248907 1.6596927 2.4494901 ) 7 Ni tau( 7) = ( 0.2751093 1.0823424 4.0824834 ) 8 Ni tau( 8) = ( -0.7248907 1.6596927 4.8989801 ) 9 Ni tau( 9) = ( 0.2751093 1.0823424 6.5319735 ) number of k points= 82 gaussian broad. (Ry)= 0.0100 ngauss = 0 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0123457 k( 2) = ( 0.0000000 0.1283001 0.0000000), wk = 0.0246914 k( 3) = ( 0.0000000 0.2566001 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0246914 k( 5) = ( 0.0000000 0.5132002 0.0000000), wk = 0.0246914 k( 6) = ( 0.1111111 0.0641500 0.0000000), wk = 0.0246914 k( 7) = ( 0.1111111 0.1924501 0.0000000), wk = 0.0246914 ......... k點(diǎn)省略了些 G cutoff = 148.8421 ( 82567 G-vectors) FFT grid: ( 25, 25,320) G cutoff = 67.4002 ( 25245 G-vectors) smooth grid: ( 18, 18,216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 13.86 Mb ( 3186, 285) NL pseudopotentials 7.88 Mb ( 3186, 162) Each V/rho on FFT grid 6.10 Mb ( 200000, 2) Each G-vector array 0.63 Mb ( 82567) G-vector shells 0.03 Mb ( 4350) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 55.42 Mb ( 3186,1140) Each subspace H/S matrix 19.83 Mb ( 1140,1140) Each Arrays for rho mixing 24.41 Mb ( 200000, 8) writing wfc files to a dedicated directory Check: negative/imaginary core charge= -0.000022 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.000152 Check: negative starting charge=(component2): -0.000102 starting charge 89.99587, renormalised to 90.00000 negative rho (up, down): 0.152E-03 0.102E-03 Starting wfc are 54 atomic + 231 random wfc %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from cdiaghg : error # 298 diagonalization (ZHEGV*) failed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 以下是我的輸出文件： &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = './' , wfcdir = './' , pseudo_dir = '/home/abc/pwscf/espresso-4.2/pseudo/' , prefix = 'Ni' , etot_conv_thr = 1.0D-6 , forc_conv_thr = 1.0D-5 , tstress = .true. , / &SYSTEM ibrav = 12, celldm(1) = 4.70890458, celldm(2) = 1, celldm(3) = 12.5516119789, celldm(4) = -0.5, nat = 9, ntyp = 1, ecutwfc = 30 , ecutrho = 265 , nbnd = 285, occupations = 'smearing' , degauss = 0.01 , smearing = 'gaussian' , nspin=2, starting_magnetization(1)=0.2, / &ELECTRONS electron_maxstep = 500, mixing_mode = 'local-TF' , mixing_beta = 0.2 , / ATOMIC_SPECIES Ni 1.00000 Ni.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS crystal Ni 0.566666678 0.533333369 0.065051141 Ni 0.566666678 0.533333369 0.260204565 Ni 0.566666678 0.533333369 0.455357989 Ni 0.233333344 0.866666702 0.000000000 Ni 0.900000011 0.200000035 0.130102282 Ni 0.233333344 1.916448002 0.195153424 Ni 0.900000011 1.249781335 0.325255706 Ni 0.233333344 1.916448002 0.390306847 Ni 0.900000011 1.249781335 0.52040913 K_POINTS automatic 9 9 1 0 0 0 那位大俠幫我解決一下，在下感激不盡！ |
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zhang668(金幣+2):多謝交流 2010-12-23 19:02:07
gaods101@163(金幣+5):謝謝，第一次發(fā)帖，沒想到這么多人幫忙，太感謝了，我剛學(xué)沒多久，很多參數(shù)的設(shè)定還在摸索之中！多多照顧！ 2010-12-24 10:31:15
zhang668(金幣+2):多謝交流 2010-12-23 19:02:07
gaods101@163(金幣+5):謝謝，第一次發(fā)帖，沒想到這么多人幫忙，太感謝了，我剛學(xué)沒多久，很多參數(shù)的設(shè)定還在摸索之中！多多照顧！ 2010-12-24 10:31:15
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nbnd=285, 太大了。原因是你的原胞很小，倒空間大，平面波數(shù)目不夠多，而你的nbnd太多，就是說你的導(dǎo)帶數(shù)目太多了。一般你選取電子數(shù)的二分之一加百分之20足夠了。nbnd并不是越大越好的。 還有另外一個(gè)辦法，就是增大ecutwfc和ecutrho，這樣也可以解決整個(gè)問題。你試試，不對(duì)再說 |
5樓2010-12-23 17:55:58
2樓2010-12-23 13:15:13
3樓2010-12-23 16:10:20
oxox6085
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zhang668(金幣+2):多謝交流 2010-12-23 19:02:24
gaods101@163(金幣+5):謝謝你的意見，我剛學(xué)不是太久，很多參數(shù)還在摸索階段，希望多多指導(dǎo)！ 2010-12-24 10:33:12
gaods101@163(金幣+5): 2011-03-04 20:20:23
zhang668(金幣+2):多謝交流 2010-12-23 19:02:24
gaods101@163(金幣+5):謝謝你的意見，我剛學(xué)不是太久，很多參數(shù)還在摸索階段，希望多多指導(dǎo)！ 2010-12-24 10:33:12
gaods101@163(金幣+5): 2011-03-04 20:20:23
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我對(duì)磁性金屬體系不太熟悉，不過你考慮以下問題： 1. 能帶是不是太多了 2. ecutwfc是不是太小了，相對(duì)于你這么大的體系來說 3. 贗勢(shì)對(duì)么？合適么？ 4. 你這個(gè)體系優(yōu)化了么？沒優(yōu)化的話 forc_conv_thr = 1.0D-5 達(dá)得到么？ |
4樓2010-12-23 17:51:12
簡(jiǎn)單回復(fù)
2010-12-23 21:45
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