| 查看: 3616 | 回复: 8 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[交流]
【求助】pwscf错误提示diagonalization(ZHEGV*) falied
|
|||
|
out输出：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点省略了些 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 ... 以下是我的输出文件： &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 那位大侠帮我解决一下，在下感激不尽！ |
回复此楼» 猜你喜欢
售SCI一区文章，我:8.O.551.O.5.4,科目全,可伽急
已经有4人回复
-
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急
已经有4人回复
-
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急
已经有4人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有5人回复
-
售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急
已经有5人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有5人回复
-
怎么看青基中了没有啊
已经有6人回复
-
国社科又开始会评了，不知道这次命运如何
已经有11人回复
-
有多少人是今天查系统知道结果的？
已经有19人回复
-
基金未中，这种答复是模板吗？
已经有7人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- PWSCF在安装完之后用pwgui运行，马上就stop了，然后出现了错误
已经有5人回复
- 【已解决】【求助】为何PWscf不能得到类似于CASTEP那样的收敛测试曲线呢？
已经有14人回复
- 【求助】pwscf并行
已经有7人回复
- 【求助】利用abinit或pwscf软件在单机上可以计算半导体材料的哪些性质?
已经有8人回复
- 【原创】PWSCF中的nbnd和degauss
已经有11人回复
- 【求助】关于PWSCF介电常数和声子谱的计算
已经有7人回复
- 【求助】pwscf中的问题
已经有4人回复
- 【求助】PWSCF计算介电极化时为何出现如下提示？
已经有19人回复
6楼2010-12-23 18:44:20
2楼2010-12-23 13:15:13
3楼2010-12-23 16:10:20
4楼2010-12-23 17:51:12
简单回复
2010-12-23 21:45
回复
投票:
30