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Prettyswan

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[交流] 【求助】ERROR WAVPRE_NOIO: Call to routine ZHEEV failed!

這是全部計(jì)算過程：

引用回帖:

running on 1 nodes
distr:  one band on 1 nodes, 1 groups
vasp.4.6.31 08Feb07 complex
POSCAR found :  3 types and 10 ions
LDA part: xc-table for Pade appr. of Perdew

-----------------------------------------------------------------------------
|                                                                                                                   |
|          W       W AA       RRRRR N    N II N    N    GGGG !!!       |
|          W       W A  A    R       R  NN N  II NN N G       G  !!!       |
|          W       W  A A    R       R  N N  N  II N N  N G          !!!       |
|          W WW W  AAAAAA  RRRRR N  N N  II N  N N G    GGG !       |
|          WW  WW  A A    R       R N NN  II N NN G       G             |
|          W       W  A A    R       R N    N  II N    N    GGGG !!!          |
|                                                                                                                |
|    VASP found    27 degrees of freedom                                                 |
|    the temperature will equal 2*E(kin)/ (degrees of freedom)                   |
|    this differs from previous releases, where T was 2*E(kin)/(3 NIONS).    |
|    The new definition is more consistent                                                    |
|                                                                                                                |
-----------------------------------------------------------------------------

POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...          3
reading WAVECAR
prediction of wavefunctions initialized - no I/O
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.531372657771E+03 0.53137E+03 -0.16368E+04 14096 0.150E+03
DAV: 2    0.393972045553E+02 -0.49198E+03 -0.48183E+03 12800 0.463E+02
DAV: 3 -0.571259957295E+02 -0.96523E+02 -0.93859E+02 16976 0.185E+02
DAV: 4 -0.663116091581E+02 -0.91856E+01 -0.88814E+01 18776 0.634E+01
DAV: 5 -0.668017552234E+02 -0.49015E+00 -0.47757E+00 19736 0.135E+01 0.215E+01
DAV: 6 -0.825862260747E+02 -0.15784E+02 -0.26491E+02 20192 0.127E+02 0.441E+01
DAV: 7 -0.599956945991E+02 0.22591E+02 -0.97410E+01 18680 0.978E+01 0.367E+00
DAV: 8 -0.614274534174E+02 -0.14318E+01 -0.16883E+01 18440 0.186E+01 0.363E+00
DAV: 9 -0.612194418407E+02 0.20801E+00 -0.94296E-01 18520 0.746E+00 0.162E+00
DAV:  10 -0.611958654076E+02 0.23576E-01 -0.26713E-01 20120 0.318E+00 0.406E-01
DAV:  11 -0.612010711987E+02 -0.52058E-02 -0.52923E-02 18128 0.135E+00 0.626E-01
DAV:  12 -0.612016853216E+02 -0.61412E-03 -0.10535E-02 21296 0.826E-01 0.255E-01
DAV:  13 -0.612021417396E+02 -0.45642E-03 -0.37561E-03 20008 0.397E-01 0.170E-01
DAV:  14 -0.612023304247E+02 -0.18869E-03 -0.24401E-03 20728 0.314E-01 0.744E-02
DAV:  15 -0.612024149294E+02 -0.84505E-04 -0.95731E-04 20656 0.234E-01 0.223E-02
DAV:  16 -0.612024271632E+02 -0.12234E-04 -0.10530E-04 15464 0.752E-02 0.940E-03
DAV:  17 -0.612024318004E+02 -0.46372E-05 -0.13753E-05  9920 0.430E-02
1 T=    0. E= -.61202432E+02 F= -.61202432E+02 E0= -.61209480E+02  EK= 0.12456E-08 SP= 0.00E+00 SK= 0.00E+00 mag=    0.000
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.612024325763E+02 -0.61202E+02 -0.46435E-06  9144 0.160E-02 0.174E-03
DAV: 2 -0.612024329522E+02 -0.37591E-06 -0.18472E-06  8784 0.124E-02
2 T=    0. E= -.61202433E+02 F= -.61202433E+02 E0= -.61209481E+02  EK= 0.11316E-07 SP= 0.00E+00 SK= 0.00E+00 mag=    0.000
bond charge predicted
prediction of wavefunctions
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.612024333720E+02 -0.61202E+02 -0.25524E-06  8616 0.127E-02 0.313E-03
DAV: 2 -0.612024334681E+02 -0.96079E-07 -0.83901E-07  8024 0.826E-03
3 T=    0. E= -.61202433E+02 F= -.61202433E+02 E0= -.61209482E+02  EK= 0.31396E-07 SP= 0.00E+00 SK= 0.00E+00 mag=    0.000
ERROR WAVPRE_NOIO: Call to routine ZHEEV failed!          1
AFM6:Non-self-consisten
Thu Feb 24 03:06:23 CST 2039
running on 1 nodes
distr:  one band on 1 nodes, 1 groups
vasp.4.6.31 08Feb07 complex
POSCAR found :  3 types and 10 ions
Error reading item 'ISMEAR' from file INCAR.
Error code was IERR=5 ... . Found N= 0 data.

[ Last edited by Prettyswan on 2011-3-8 at 10:50 ]

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1樓 2011-03-04 17:06:24

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5樓: Originally posted by Prettyswan at 2011-04-27 17:33:55
不知道是怎么回事。沒有對原來的文件進(jìn)行修改，后來沒有出現(xiàn)這個(gè)問題...

樓主最后怎么解決的？
我也遇到同樣的問題了

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6樓2016-06-03 14:34:18

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yuwenxianglong

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youzhizhe(金幣+1): 謝謝交流。 2011-03-10 11:33:39
Prettyswan(金幣+15): 2011-04-26 09:52:25

把INCAR和KPOINTS文件貼出來看看

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2樓2011-03-10 10:17:00

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Prettyswan

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引用回帖:

Originally posted by yuwenxianglong at 2011-03-10 10:17:00:
把INCAR和KPOINTS文件貼出來看看

INCAR：

引用回帖:

System = CaFe2As2 afm6
PREC = Accurate
ISPIN = 2
MAGMOM = 2*0 2*-3 2*3 4*0
ISMEAR = 1
ISTART = 0
ICHARG = 2
IBRION = 2
SIGMA = 0.18
EDIFF = 1E-5
EDIFFG = -1E-4
GGA = PE
NSW = 120
ENCUT = 400
ISIF = 3 #Full relaxtion
POTIM = 0.2

LORBIT = 11
LREAL = Auto
NPAR = 1
LPLANE = .TRUE.
LSCALU = .FALSE.
NSIM = 4

KPOINTS：

引用回帖:

Automatic generation
0
Monhkorst-Pack
8 8 8
0.0 0.0 0.0

[ Last edited by Prettyswan on 2011-3-12 at 15:50 ]

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3樓2011-03-11 15:35:08

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yuwenxianglong

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mazuju028(金幣+2): 謝謝交流 2011-04-27 18:07:56

引用回帖:

Originally posted by Prettyswan at 2011-03-11 15:35:08:
INCAR：

KPOINTS：

[ Last edited by Prettyswan on 2011-3-12 at 15:50 ]

IERR=5一般為格式錯(cuò)誤，建議樓主查查ISMEAR附近幾行有沒有多余字符，造成VASP無法讀取參數(shù)。

樓主可以從下面兩點(diǎn)先查查看：

（1）最好能在Linux系統(tǒng)下用Vim將INCAR重新抄寫一遍（不要復(fù)制）。
懷疑 a）INCAR文件中有隱藏字符；b）windows系統(tǒng)下的回車和Linux下的回車不同。以上都會(huì)造成VASP讀取錯(cuò)誤。

（2）注意字母O和數(shù)字零

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4樓2011-04-27 16:47:41

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