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honeyiclover

铁虫 (初入文坛)

应助: 0 (幼儿园)
金币: 94.7
帖子: 18
在线: 15.4小时
虫号: 1272717
注册: 2011-04-21
性别: MM
专业: 凝聚态物性I:结构、力学和

[求助] VASP提任务一直出错 LAPACK: Routine ZPOTRF failed! 1

新手学习vasp 一起步就碰壁纠结啊~~遇到任务失败的问题
在小木虫搜索了相关的答案试了都不能解决可能别人的情况和我的有点不一样想请教下各位高手指点迷津啊~

这是我的nohup.out文件
mpiexec_node01 (mpiexec 377): no msg recvd from mpd when expecting ack of request
running on 2 nodes
distr:  one band on 1 nodes, 2 groups
vasp.4.6.31 08Feb07 complex
POSCAR found :  3 types and 6 ions
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...          2
reading WAVECAR
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.315889561312E+03 0.31589E+03 -0.16245E+04  1288 0.169E+03
DAV: 2 -0.742024222678E+01 -0.32331E+03 -0.31091E+03  1880 0.328E+02
DAV: 3 -0.542294693278E+02 -0.46809E+02 -0.45586E+02  1448 0.124E+02
DAV: 4 -0.586718808599E+02 -0.44424E+01 -0.43861E+01  2200 0.298E+01
DAV: 5 -0.587917757228E+02 -0.11989E+00 -0.11974E+00  1864 0.532E+00 0.402E+01
DAV: 6 -0.531676200329E+03 -0.47288E+03 -0.65268E+03  2008 0.382E+02 0.109E+02
DAV: 7 -0.158441662952E+03 0.37323E+03 -0.55971E+02  1632 0.227E+02 0.849E+01
DAV: 8 -0.101603205315E+03 0.56838E+02 -0.10454E+02  1888 0.565E+01 0.772E+01
DAV: 9 -0.118917031927E+03 -0.17314E+02 -0.88139E+00  2464 0.184E+01 0.774E+01
DAV:  10 -0.186982136996E+03 -0.68065E+02 -0.95548E+00  1704 0.261E+01 0.825E+01
DAV:  11 -0.903927570776E+02 0.96589E+02 -0.14197E+01  1760 0.272E+01 0.743E+01
DAV:  12 -0.241602438008E+03 -0.15121E+03 -0.37816E+03  1776 0.178E+02 0.823E+01
DAV:  13 -0.190912524264E+03 0.50690E+02 -0.37525E+02  2048 0.813E+01 0.791E+01
DAV:  14 -0.135614784925E+03 0.55298E+02 -0.41608E+01  1584 0.303E+01 0.744E+01
DAV:  15 -0.686691044082E+02 0.66946E+02 -0.41080E+02  2088 0.102E+02 0.629E+01
DAV:  16 -0.822436056416E+02 -0.13575E+02 -0.58583E+01  2120 0.343E+01 0.725E+01
DAV:  17 -0.497364736712E+02 0.32507E+02 -0.46995E+02  1864 0.559E+01 0.328E+01
DAV:  18 -0.589715393380E+02 -0.92351E+01 -0.17899E+01  1952 0.229E+01 0.573E+01
DAV:  19 -0.441976834094E+02 0.14774E+02 -0.50846E+01  1840 0.269E+01 0.164E+01
DAV:  20 -0.528359288408E+02 -0.86382E+01 -0.13495E+01  1904 0.204E+01 0.417E+01
DAV:  21 -0.992350243288E+02 -0.46399E+02 -0.18674E+01  1344 0.513E+01 0.705E+01
DAV:  22 -0.541963557966E+02 0.45039E+02 -0.78109E+00  1528 0.249E+01 0.509E+01
DAV:  23 -0.553334075402E+02 -0.11371E+01 -0.82674E-01  1808 0.481E+00 0.537E+01
DAV:  24 -0.497077525062E+02 0.56257E+01 -0.27033E+00  1856 0.774E+00 0.373E+01
DAV:  25 -0.522196071326E+02 -0.25119E+01 -0.55396E-01  1768 0.658E+00 0.468E+01
DAV:  26 -0.548089129286E+02 -0.25893E+01 -0.10719E+00  1896 0.645E+00 0.535E+01
DAV:  27 -0.479506647035E+02 0.68582E+01 -0.45047E+00  1864 0.116E+01 0.329E+01
DAV:  28 -0.509057754276E+02 -0.29551E+01 -0.62193E+00  1920 0.107E+01 0.363E+01
DAV:  29 -0.490479600669E+02 0.18578E+01 -0.33564E+00  2320 0.154E+01 0.287E+01
DAV:  30 -0.503977789090E+02 -0.13498E+01 -0.13560E+01  2208 0.150E+01 0.238E+01
DAV:  31 -0.484516383756E+02 0.19461E+01 -0.10941E+01  2312 0.199E+01 0.137E+01
DAV:  32 -0.514397619074E+02 -0.29881E+01 -0.32526E+01  2296 0.165E+01 0.117E+01
DAV:  33 -0.511262030711E+02 0.31356E+00 -0.25126E+01  2392 0.212E+01 0.120E+01
DAV:  34 -0.521232176353E+02 -0.99701E+00 -0.45058E+01  2344 0.199E+01 0.126E+01
DAV:  35 -0.511878145558E+02 0.93540E+00 -0.37246E+01  2368 0.226E+01 0.119E+01
DAV:  36 -0.538227140324E+02 -0.26349E+01 -0.46860E+01  2152 0.195E+01 0.259E+01
DAV:  37 -0.490798157121E+02 0.47429E+01 -0.34927E+01  2112 0.377E+01 0.118E+01
DAV:  38 -0.642318915001E+02 -0.15152E+02 -0.15445E+02  2360 0.529E+01 0.538E+01
DAV:  39 -0.877772293320E+02 -0.23545E+02 -0.89089E+01  1832 0.485E+01 0.751E+01
DAV:  40 -0.670167746448E+02 0.20760E+02 -0.10074E+01  1904 0.159E+01 0.681E+01
DAV:  41 -0.445833889217E+02 0.22433E+02 -0.96117E+01  1816 0.279E+01 0.191E+01
DAV:  42 -0.541773118424E+02 -0.95939E+01 -0.31125E+01  2200 0.215E+01 0.463E+01
DAV:  43 -0.488412289033E+02 0.53361E+01 -0.10008E+01  2088 0.110E+01 0.328E+01
DAV:  44 -0.438564127380E+02 0.49848E+01 -0.32668E+01  2016 0.179E+01 0.496E+00
DAV:  45 -0.631547565772E+02 -0.19298E+02 -0.81196E+01  2096 0.422E+01 0.606E+01
DAV:  46 -0.433252915870E+02 0.19829E+02 -0.76860E+01  1952 0.386E+01 0.688E+00
DAV:  47 -0.451956567886E+02 -0.18704E+01 -0.12633E+01  2096 0.120E+01 0.916E+00
DAV:  48 -0.484670872558E+02 -0.32714E+01 -0.18776E+01  2160 0.161E+01 0.115E+01
DAV:  49 -0.500920287397E+02 -0.16249E+01 -0.53084E+01  2288 0.167E+01 0.650E+00
DAV:  50 -0.501680789967E+02 -0.76050E-01 -0.56637E+01  2336 0.192E+01 0.620E+00
DAV:  51 -0.508993189553E+02 -0.73124E+00 -0.66458E+01  2368 0.239E+01 0.112E+01
DAV:  52 -0.511739632781E+02 -0.27464E+00 -0.74379E+01  2144 0.241E+01 0.135E+01
DAV:  53 -0.516072772997E+02 -0.43331E+00 -0.76805E+01  2320 0.208E+01 0.179E+01
DAV:  54 -0.515848513974E+02 0.22426E-01 -0.73495E+01  2232 0.213E+01 0.199E+01
DAV:  55 -0.528579757274E+02 -0.12731E+01 -0.74259E+01  2424 0.194E+01 0.256E+01
DAV:  56 -0.504002897712E+02 0.24577E+01 -0.63454E+01  2248 0.166E+01 0.184E+01
DAV:  57 -0.514462078531E+02 -0.10459E+01 -0.78757E+01  2352 0.156E+01 0.178E+01
DAV:  58 -0.507514956535E+02 0.69471E+00 -0.72052E+01  2304 0.175E+01 0.170E+01
DAV:  59 -0.518829224051E+02 -0.11314E+01 -0.85647E+01  2344 0.173E+01 0.180E+01
DAV:  60 -0.510923970587E+02 0.79053E+00 -0.72260E+01  2376 0.183E+01
1 F= -.51092397E+02 E0= -.51051040E+02  d E =-.510924E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
trial: gam= 0.00000 g(F)=  0.602E+00 g(S)=  0.486E+04 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=  0.486E+04
bond charge predicted
LAPACK: Routine ZPOTRF failed!          1
LAPACK: Routine ZPOTRF failed!          1

希望不吝赐教先谢谢大家了~

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1楼 2011-10-26 17:28:37

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honeyiclover

铁虫 (初入文坛)

应助: 0 (幼儿园)
金币: 94.7
帖子: 18
在线: 15.4小时
虫号: 1272717
注册: 2011-04-21
性别: MM
专业: 凝聚态物性I:结构、力学和

怎么没有人啊~~  我先把 poscar kpoints incar文件贴出来吧
有遇到类似问题已经解决的朋友望赐教~~
INCAR：
SYSTEM=SiTiGd
ENCUT=350
ISTART=2
ICHARG=2
ISMEAR=0
GGA=PE
SIGMA=0.1
EDIFF=1.0E-05
EDIFFG=-0.01
IBRION=2
ISIF=3
NSW=99
PREC=HIGH
LWAVE=.FALSE.

KPOINTS:
Automatic generation
0
Monhkorst-Pack
7    7    4
0.0    0.0    0.0

POSCAR：
SiTiGd
1.00000000000000
   4.049000000000001    0.000000000000000    0.000000000000000
   0.000000000000000    4.049000000000000    0.000000000000000
   0.000000000000000    0.000000000000000    7.648000000000002
2 2 2
Direct
0.2500000000000000 0.2500000000000000 0.2300000041723248
  -0.2500000000000000 0.7499999999999999  -0.2300000041723248
0.7500000000000000 0.2500000000000000  -0.0000000000000000
0.2500000000000000 0.7500000000000000  -0.0000000000000000
0.2500000000000000 0.2500000000000000 0.6499999761581410
  -0.2500000000000000 0.7499999999999999  -0.6499999761581411