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yanglina062

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注册: 2012-01-11
专业: 理论和计算化学

[求助] TiO2优化

哪位高手帮我解决一下这个问题吧，不胜感激！用QUANTUM espresso 优化TiO2，不管如何调整构型，总是出现同样的错误，输入输出文件如下：
输入文件：
&CONTROL
  calculation  = 'relax',
  prefix    = 'tio2-opt',
  pseudo_dir = '/home/yanglina/espresso-4.3.2/pseudo-new',
  outdir    = '/scratch/yanglina/',
  nstep       = 300
  forc_conv_thr= 1.0D-3
  tprnfor    = .TRUE
  etot_conv_thr= 1.0D-4
/
&SYSTEM
  ibrav    = 6,
  celldm(1) = 66.1404,
  celldm(3) = 1.7143,
  nat    = 114,
  ntyp    = 2,
  ecutwfc = 50.D0,
  ecutrho = 400.D0,
/
&ELECTRONS
  conv_thr = 1.D-7,
  mixing_beta = 0.7D0,
/
&EE
  which_compensation='martyna-tuckerman'
/
&IONS
/
ATOMIC_SPECIES
   O    15.9989995956  O.pbe-van_ak.UPF
   Ti    47.9000015259  Ti.pbe-sp-van_ak.UPF
ATOMIC_POSITIONS {crystal}
  O 0.4631929382140079 0.2905623975498066 0.5324242920696773
  O 0.4238015295661982 0.2905623975498066 0.4734759659588378
  O 0.3991900973544585 0.3449052532757761 0.5471693049887855
  O 0.3577843786872920 0.3992481090017457 0.5226926496644853
  O 0.4631929382140079 0.3992481090017457 0.5324242920696773
  O 0.4217872331707601 0.3449052532757762 0.5079476367453772
  O 0.4660986748647473 0.3449052532757762 0.4637326251486978
  O 0.4238015295661982 0.3992481090017457 0.4734759659588378
  O 0.3577843786872920 0.5079338340776037 0.5226926496644853
  O 0.4631929382140079 0.5079338340776036 0.5324242920696772
  O 0.3597986614588112 0.4535909647277153 0.4882109652976235
  O 0.4217872331707601 0.4535909647277154 0.5079476367453772
  O 0.4660986748647473 0.4535909647277154 0.4637326251486978
  O 0.4238015295661982 0.5079338340776036 0.4734759659588378
  O 0.3991900973544585 0.5622766761796547 0.5471693049887855
  O 0.3577843786872920 0.6166195455295433 0.5226926496644853
  O 0.4631929382140079 0.6166195455295433 0.5324242920696772
  O 0.3597986614588112 0.5622766761796547 0.4882109652976235
  O 0.4217872331707601 0.5622766761796547 0.5079476367453772
  O 0.4660986748647473 0.5622766761796548 0.4637326251486978
  O 0.4238015295661982 0.6166195455295433 0.4734759659588378
  O 0.3991900973544585 0.6709623876315939 0.5471693049887855
  O 0.3597986614588112 0.6709623876315939 0.4882109652976235
  O 0.4217872331707601 0.6709623876315939 0.5079476367453772
  O 0.4660986748647473 0.6709623876315939 0.4637326251486978
  O 0.5468929547806932 0.2905623975498066 0.5471693049887855
  O 0.6531900935397614 0.2905623975498066 0.5226926496644853
  O 0.5075015188850457 0.2905623975498066 0.4882109652976235
  O 0.5694901042209138 0.2905623975498066 0.5079476367453772
  O 0.6138015186670633 0.2905623975498066 0.4637326251486978
  O 0.5301015293482156 0.2905623975498066 0.4489976258099120
  O 0.5063358018963462 0.3490624013645038 0.5227159828960933
  O 0.6531900935397614 0.3992481090017457 0.5226926496644853
  O 0.6108958092641615 0.3449052532757762 0.5324242920696772
  O 0.6552043626873619 0.3449052532757762 0.4882109652976235
  O 0.5075015188850457 0.3992481090017457 0.4882109652976235
  O 0.7171929752710673 0.3449052532757762 0.5079476367453772
  O 0.5694901042209138 0.3992481090017457 0.5079476367453772
  O 0.6138015186670633 0.3992481090017457 0.4637326251486978
  O 0.5715043733685142 0.3449052532757762 0.4734759659588378
  O 0.7192072444186678 0.3992481090017457 0.4734759659588378
  O 0.6778043731505317 0.3449052532757762 0.4489976258099120
  O 0.5301015293482156 0.3992481090017457 0.4489976258099120
  O 0.5468929547806932 0.5079338340776036 0.5471693049887855
  O 0.5055500832509778 0.4578424039584980 0.5222476334393061
  O 0.6531900935397614 0.5079338340776037 0.5226926496644853
  O 0.6108958092641615 0.4535909647277154 0.5324242920696772
  O 0.6552043626873619 0.4535909647277154 0.4882109652976235
  O 0.5075015188850457 0.5079338340776036 0.4882109652976235
  O 0.7171929752710673 0.4535909647277154 0.5079476367453772
  O 0.5694901042209138 0.5079338340776036 0.5079476367453772
  O 0.6138015186670633 0.5079338340776037 0.4637326251486978
  O 0.5715043733685142 0.4535909647277154 0.4734759659588378
  O 0.7192072444186678 0.5079338340776037 0.4734759659588378
  O 0.6778043731505317 0.4535909647277154 0.4489976258099120
  O 0.5468929547806932 0.6166195455295433 0.5471693049887855
  O 0.5054872224896079 0.5622766761796548 0.5226926496644853
  O 0.6531900935397614 0.6166195455295433 0.5226926496644853
  O 0.6108958092641615 0.5622766761796548 0.5324242920696772
  O 0.6552043626873619 0.5622766761796548 0.4882109652976235
  O 0.5075015188850457 0.6166195455295433 0.4882109652976235
  O 0.7171929752710673 0.5622766761796548 0.5079476367453772
  O 0.5694901042209138 0.6166195455295433 0.5079476367453772
  O 0.6138015186670633 0.6166195455295433 0.4637326251486978
  O 0.5715043733685142 0.5622766761796548 0.4734759659588378
  O 0.7192072444186678 0.6166195455295433 0.4734759659588378
  O 0.5301015293482156 0.6166195455295433 0.4489976258099120
  O 0.5054872224896079 0.6709623876315939 0.5226926496644853
  O 0.6108958092641615 0.6709623876315940 0.5324242920696772
  O 0.6552043626873619 0.6709623876315938 0.4882109652976235
  O 0.7171929752710673 0.6709623876315939 0.5079476367453772
  O 0.5715043733685142 0.6709623876315940 0.4734759659588378
  O 0.6778043731505317 0.6709623876315939 0.4489976258099120
  O 0.3594100936705509 0.3456423958386424 0.4865026484946451
  O 0.5484786699383385 0.4026766907844955 0.5465642940024573
  O 0.5315443840932631 0.5075909745369369 0.4485159567018391
Ti 0.3686386637912261 0.3449052532757761 0.5201909711976883
Ti 0.4523386531100738 0.3449052532757762 0.5349259705364742
Ti 0.3686386637912261 0.4535909647277153 0.5201909711976883
Ti 0.4129501054852133 0.4535909647277154 0.4759759596010090
Ti 0.3686386637912261 0.5622766761796547 0.5201909711976883
Ti 0.4523386531100738 0.5622766761796547 0.5349259705364742
Ti 0.4129501054852133 0.5622766761796547 0.4759759596010090
Ti 0.3686386637912261 0.6709623876315939 0.5201909711976883
Ti 0.4523386531100738 0.6709623876315939 0.5349259705364742
Ti 0.4129501054852133 0.6709623876315939 0.4759759596010090
Ti 0.5163415075935420 0.2905623975498066 0.5201909711976883
Ti 0.6000415241602274 0.2905623975498066 0.5349259705364742
Ti 0.4769529599686815 0.2905623975498066 0.4612309784710448
Ti 0.5606529492875293 0.2905623975498066 0.4759759596010090
Ti 0.6640443786436956 0.3449052532757762 0.5201909711976883
Ti 0.6000415241602274 0.3992481090017457 0.5349259705364742
Ti 0.6246558037709975 0.3449052532757762 0.4612309784710448
Ti 0.4769529599686815 0.3992481090017457 0.4612309784710448
Ti 0.7083557930898452 0.3449052532757762 0.4759759596010090
Ti 0.5606529492875293 0.3992481090017457 0.4759759596010090
Ti 0.6640443786436956 0.4535909647277154 0.5201909711976883
Ti 0.5172615308304979 0.5112509585806032 0.5200176249961096
Ti 0.6000415241602274 0.5079338340776037 0.5349259705364742
Ti 0.6246558037709975 0.4535909647277154 0.4612309784710448
Ti 0.4769529599686815 0.5079338340776036 0.4612309784710448
Ti 0.7083557930898452 0.4535909647277154 0.4759759596010090
Ti 0.6640443786436956 0.5622766761796548 0.5201909711976883
Ti 0.5163415075935420 0.6166195455295433 0.5201909711976883
Ti 0.6000415241602274 0.6166195455295433 0.5349259705364742
Ti 0.4769529599686815 0.6166195455295433 0.4612309784710448
Ti 0.7083557930898452 0.5622766761796548 0.4759759596010090
Ti 0.5606529492875293 0.6166195455295433 0.4759759596010090
Ti 0.6640443786436956 0.6709623876315938 0.5201909711976883
Ti 0.6246558037709975 0.6709623876315938 0.4612309784710448
Ti 0.7083557930898452 0.6709623876315939 0.4759759596010090
Ti 0.4108243654339437 0.3455795418892318 0.4733992905437988
Ti 0.5159815091630173 0.4032795355677334 0.5204842896282710
Ti 0.5634472422824373 0.5067395341072493 0.4749509822348795
K_POINTS {Gamma}
输出文件：
number of k points=    1
                     cart. coord. in units 2pi/alat
      k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000

   Dense  grid: 33504281 G-vectors    FFT dimensions: ( 432, 432, 729)

   Smooth grid: 11845518 G-vectors    FFT dimensions: ( 300, 300, 512)

   Largest allocated arrays    est. size (Mb)    dimensions
      Kohn-Sham Wavefunctions    1717.27 Mb    ( 246805,  456)
      NL pseudopotentials       4865.60 Mb    ( 246805, 1292)
      Each V/rho on FFT grid       347.41 Mb    (*******)
      Each G-vector array          42.60 Mb    (5584044)
      G-vector shells             13.39 Mb    (1754943)
   Largest temporary arrays    est. size (Mb)    dimensions
      Auxiliary wavefunctions    3434.54 Mb    ( 246805, 1824)
      Each subspace H/S matrix    25.38 Mb    (1824,1824)
      Each matrix    4.49 Mb    ( 1292,  456)
      Arrays for rho mixing    -1316.69 Mb    (*******, 8)

   Initial potential from superposition of free atoms
   Check: negative starting charge= -0.868254

   starting charge  873.99821, renormalised to  912.00000

   negative rho (up, down):  0.906E+00 0.000E+00
   Starting wfc are  684 atomic wfcs
rank 0 in job 1  c12_45510 caused collective abort of all ranks
  exit status of rank 0: killed by signal 9

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come on!

1楼 2012-07-06 16:01:01

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frank_zhan

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【答案】应助回帖

★ ★ ★
感谢参与，应助指数 +1
yanglina062: 金币+3, ★★★很有帮助, 谢谢指点，作业交到胖节点已经正常计算了！ 2012-07-11 10:44:22

我觉得内存不够是最有可能的。建议可以第一将celldm(3)减小一些，同时将ecutwfc减小一些。

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frank_zhan,zy2zhan@gmail.com

4楼2012-07-07 14:47:23

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souledge

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xueht987: 金币+2, 专家考核, 多谢指教！ 2012-07-07 12:31:03

没有详细的报错信息，个人猜测（仅仅是猜测），一是可能编译的版本有问题，容易产生计算错误，建议先用小体系尝试一下～二是内存严重不足，LZ的体系非常大，并且对称性低，需要的内存很多～至于

CODE:

&EE

  which_compensation='martyna-tuckerman'

这一段～这是老版本支持的参数吧～现在是直接在&system中assume_isolated中……不过这个不会是出错的理由～

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思想重于技巧，内涵重于表象

2楼2012-07-06 16:41:49

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yanglina062

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???????:

2?: Originally posted by souledge at 2012-07-06 16:41:49
??????????????????????????????????????????汾???????????????????????????С?????????????????????????LZ?????????????????????????????????
&EE
which_ ...

您好，这个软件我刚接触，我是先用它算的苯环的相关性质，正常结???了的。您说我这个内存严????足，那我在命令部分哪儿???以定义内存呢？是??是得???几个GB了？谢谢啦??

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come on!

3楼2012-07-07 10:34:28

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