版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

返回列表

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

gaods101@163

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 510.3
帖子: 51
在线: 32.3小时
虫号: 1096198

[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！

回复此楼

» 猜你喜欢

心脉受损已经有7人回复
之前让一硕士生水了7个发明专利，现在这7个获批发明专利的维护费可从哪儿支出哈？已经有9人回复
博士申请都是内定的吗？已经有8人回复
博士读完未来一定会好吗已经有32人回复
读博已经有5人回复
投稿精细化工已经有4人回复
高职单位投计算机相关的北核或SCI四区期刊推荐，求支招！已经有4人回复
导师想让我从独立一作变成了共一第一已经有9人回复
Springer期刊投稿求助已经有4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

» 抢金币啦！回帖就可以得到:
查看全部散金贴

1楼2010-12-23 11:29:22

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

gaods101@163

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 510.3
帖子: 51
在线: 32.3小时
虫号: 1096198

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！！！

赞一下

回复此楼

3楼2010-12-23 16:10:20

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

查看全部 9 个回答

lfhuang

木虫 (著名写手)

应助: 39 (小学生)
金币: 4311.2
帖子: 1403
在线: 676.6小时
虫号: 505824

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？

赞一下

回复此楼

2楼2010-12-23 13:15:13

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

oxox6085

专家顾问 (正式写手)

专家经验: +129
应助: 69 (初中生)
金币: 8044
帖子: 472
在线: 636.8小时
虫号: 612537

★ ★
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？

赞一下(1人)

回复此楼

4楼2010-12-23 17:51:12

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖