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gaods101@163

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[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 matrix    0.70 Mb    ( 162, 285)
      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！

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1楼 2010-12-23 11:29:22

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goldenfisher

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★ ★
zhang668(金币+2):多谢交流 2010-12-23 19:02:07
gaods101@163(金币+5):谢谢，第一次发帖，没想到这么多人帮忙，太感谢了，我刚学没多久，很多参数的设定还在摸索之中！多多照顾！ 2010-12-24 10:31:15

nbnd=285,
太大了。原因是你的原胞很小，倒空间大，平面波数目不够多，而你的nbnd太多，就是说你的导带数目太多了。一般你选取电子数的二分之一加百分之20足够了。nbnd并不是越大越好的。
还有另外一个办法，就是增大ecutwfc和ecutrho，这样也可以解决整个问题。你试试，不对再说

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5楼2010-12-23 17:55:58

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lfhuang

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楼主能否说明一下您输入文件里面：
                  ecutwfc = 30 ,
                  ecutrho = 265 ,
                     nbnd = 285,
三个参数为什么这么设置？还有您的编译器，数学库用的是什么？

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2楼2010-12-23 13:15:13

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gaods101@163

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引用回帖:

Originally posted by lfhuang at 2010-12-23 13:15:13:
楼主能否说明一下您输入文件里面：
                  ecutwfc = 30 ,
                  ecutrho = 265 ,
                     nbnd = 285,
三个参数为什么这么设置？还有您的编译器，数学库用的是 ...

你好:ecutwfc和ecutrho是我经过测试后决定的，一般来说ecutrho是ecutwfc的4倍，但我设定之后收敛不是很好，增加ecutwfc导致运算速度很慢，所以我增加了ecutrho,nbnd是随便设定的，多少我感觉无所谓，多了能带多一些好看些，少了能带稀疏一些。我用的是fortran编辑器，莫非我的错误跟这些有关？\
感谢回帖！！！

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3楼2010-12-23 16:10:20

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oxox6085

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★ ★
zhang668(金币+2):多谢交流 2010-12-23 19:02:24
gaods101@163(金币+5):谢谢你的意见，我刚学不是太久，很多参数还在摸索阶段，希望多多指导！ 2010-12-24 10:33:12
gaods101@163(金币+5): 2011-03-04 20:20:23

我对磁性金属体系不太熟悉，不过你考虑以下问题：
1. 能带是不是太多了
2. ecutwfc是不是太小了，相对于你这么大的体系来说
3. 赝势对么？合适么？
4. 你这个体系优化了么？没优化的话 forc_conv_thr = 1.0D-5 达得到么？

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4楼2010-12-23 17:51:12

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简单回复

dashu-973327楼

2010-12-23 21:45 回复