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gaods101@163

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[交流] 【求助】pwscf錯(cuò)誤提示diagonalization(ZHEGV*) falied

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 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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1樓 2010-12-23 11:29:22

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gaods101@163

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引用回帖:

Originally posted by oxox6085 at 2010-12-23 17:51:12:
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(lái)說(shuō)
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- ...

ecuwfc感覺還是可以的，這個(gè)體系并不是很大，我試過ecuwfc增大，但速度不是很樂觀。我是沒做過優(yōu)化的，我一直在想一個(gè)問題，是不是在做自洽之前必須進(jìn)行一次優(yōu)化？最后我感覺應(yīng)該是能帶錯(cuò)了，但還沒試，而我是做了另一個(gè)工作，做了一個(gè)超晶胞，原子個(gè)數(shù)增大了四倍，結(jié)果計(jì)算很合理！可能是能帶問題吧，我再試試，完了再看結(jié)果吧

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8樓2010-12-24 10:45:42

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lfhuang

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樓主能否說(shuō)明一下您輸入文件里面：
                  ecutwfc = 30 ,
                  ecutrho = 265 ,
                     nbnd = 285,
三個(gè)參數(shù)為什么這么設(shè)置？還有您的編譯器，數(shù)學(xué)庫(kù)用的是什么？

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2樓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:
樓主能否說(shuō)明一下您輸入文件里面：
                  ecutwfc = 30 ,
                  ecutrho = 265 ,
                     nbnd = 285,
三個(gè)參數(shù)為什么這么設(shè)置？還有您的編譯器，數(shù)學(xué)庫(kù)用的是 ...

你好:ecutwfc和ecutrho是我經(jīng)過測(cè)試后決定的，一般來(lái)說(shuō)ecutrho是ecutwfc的4倍，但我設(shè)定之后收斂不是很好，增加ecutwfc導(dǎo)致運(yùn)算速度很慢，所以我增加了ecutrho,nbnd是隨便設(shè)定的，多少我感覺無(wú)所謂，多了能帶多一些好看些，少了能帶稀疏一些。我用的是fortran編輯器，莫非我的錯(cuò)誤跟這些有關(guān)？\
感謝回帖�。。�

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3樓2010-12-23 16:10:20

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oxox6085

專家顧問 (正式寫手)

★ ★
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

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(lái)說(shuō)
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？

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4樓2010-12-23 17:51:12

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[交流] 【求助】pwscf錯(cuò)誤提示diagonalization(ZHEGV*) falied

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