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topten-gg

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专业: 理论和计算化学

[求助] 大家帮忙给诊断一下这个问题

总是提示 diagonalization (ZHEGV*) failed

这是输出文件

   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 matrix    0.07 Mb    ( 108,  40)
      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 ...

输入文件为
&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}

谢谢大家  快崩溃了

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1楼2012-01-12 17:07:39

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

souledge

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【答案】应助回帖

★
感谢参与，应助指数 +1
fzx2008(金币+1, 专家考核): 谢谢交流 2012-01-12 21:54:59
topten-gg(金币+3): ★★★★★最佳答案上午我已经发现了 celldm1的单位我用的是angstrom 如果改成bohr就应该可以了我没有安装成功pwgui和xcrysden 建模的确有问题 2012-01-13 00:33:57

不知道LZ这是建的什么模～我看着也都崩溃得很……不出错才怪～难道LZ建模后都不用可视化的软件看看结构么？

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思想重于技巧，内涵重于表象

2楼2012-01-12 19:50:57

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

topten-gg

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引用回帖:

2楼: Originally posted by souledge at 2012-01-12 19:50:57:

不知道LZ这是建的什么模～我看着也都崩溃得很……不出错才怪～难道LZ建模后都不用可视化的软件看看结构么？

请问在celldm里面额数据单位是bohr
在原子坐标中的单位我使用的是friction atomic coordinate
是不是应该把分数坐标转化为angstrom或者bohr啊

谢谢了

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3楼2012-01-13 18:33:59

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

souledge

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★
liliangfang(金币+1): 谢谢提示 2012-01-13 18:58:46
topten-gg(金币+2): ★★★很有帮助恩我是按照0 0 0 0.5 0.5 0.5这样的Si的坐标格式写的 2012-01-13 22:13:21

引用回帖:

3楼: Originally posted by topten-gg at 2012-01-13 18:33:59:
请问在celldm里面额数据单位是bohr
在原子坐标中的单位我使用的是friction atomic coordinate
是不是应该把分数坐标转化为angstrom或者bohr啊

谢谢了

实话说，LZ的那个坐标不知道从哪儿来的，我昨天就试过所有的alat、bohr、angstrom、crystal这四个可能了，没一个模型让人看着顺溜的……LZ还是先好好检查一下自己的模型数据吧～

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4楼2012-01-13 18:52:21

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