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cailu007

金虫 (小有名气)

应助: 2 (幼儿园)
金币: 828.5
散金: 40
红花: 7
帖子: 124
在线: 215.8小时
虫号: 1346804
注册: 2011-07-15
性别: GG
专业: 环境化工

[求助] 求用espresso4.3.2版本计算neb范例

最近用espresso4.2.1计算neb，总是出现下面的错误：
******************************************************************
forrtl: No such file or directory
forrtl: No such file or directory
forrtl: No such file or directory
forrtl: No such file or directory
forrtl: No such file or directory
forrtl: No such file or directory
forrtl: No such file or directory
forrtl: severe (28): CLOSE error, unit 16, file "Unknown"
Image             PC             Routine          Line       Source
pw.x             00000000011CFAED  Unknown             Unknown  Unknown
pw.x             00000000011CE5F5  Unknown             Unknown  Unknown
pw.x             0000000001166150  Unknown             Unknown  Unknown
pw.x             00000000010FE84F  Unknown             Unknown  Unknown
pw.x             00000000010FE082  Unknown             Unknown  Unknown
******************************************************************
我的input文件如下：
&CONTROL
  calculation = 'neb',
  prefix       = '100-H2O-DH2O',
  outdir       = '/state/partition1/tmp',
  wfcdir       = '/state/partition1/tmp'
  pseudo_dir    = '/home/software/pseudo/' ,
  nstep    = 9999
/
&SYSTEM
  ibrav          = 8,
  celldm(1) = 21.334250521,
  celldm(2) = 1.1750992063,
  celldm(3) = 2.1564182965,
  nat             = 147,
  ntyp          = 3,
  ecutwfc       = 30,
  ecutrho       =  300,
  occupations    = 'smearing',
  degauss       = 0.007,
  nspin          = 2,
  starting_magnetization(1) = 0.5 ,
  starting_magnetization(2) = -0.5 ,
  starting_magnetization(3) = 0 ,
/
&ELECTRONS
  mixing_mode    ='local-TF',
  mixing_beta    = 0.4,
/
&IONS
  num_of_images    = 6,
/
ATOMIC_SPECIES
Ti 47.86700  Ti.pw91-sp-van_ak.UPF
O 15.99940 O.pw91-van_ak.UPF
H 1.00794 H.pw91-van_ak.UPF
ATOMIC_POSITIONS { crystal }
first_image
O 0.000000000 0.310050000 0.035740000
O 0.000000000 0.012990000 0.000000000
O 0.166670000 0.159970000 0.038660000
O 0.000000000 0.099580000 0.099100000
O 0.166670000 0.453230000 0.085420000
O 0.166670000 0.242750000 0.148780000
O 0.000000000 0.392840000 0.145860000
O 0.166670000 0.039820000 0.184520000
O 0.165505574 0.382586715 0.240986359
O  -0.000336203 0.029527289 0.284407151
O 0.167038989 0.174599674 0.268195325
O  -0.000254194 0.307436055 0.318197925
O 0.165780867 0.471284864 0.343222595
O  -0.000504245 0.112495598 0.403392465
O 0.166372988 0.251994902 0.378621568
O 0.000016204 0.387343585 0.420766905
Ti  0.000000000 0.432750000 0.065360000
Ti  0.000000000 0.172120000 0.020400000
Ti  0.166670000 0.380690000 0.164120000
Ti  0.166670000 0.120050000 0.119160000
Ti  0.166483128 0.291566302 0.299916049
Ti  0.166513552 0.033401652 0.263826595
Ti  0.000050662 0.495198356 0.368418268
Ti -0.000058055 0.261112227 0.392500700
O 0.333330000 0.310050000 0.035740000
O 0.333330000 0.012990000 0.000000000
O 0.500000000 0.159970000 0.038660000
O 0.333330000 0.099580000 0.099100000
O 0.500000000 0.453230000 0.085420000
O 0.500000000 0.242750000 0.148780000
O 0.333330000 0.392840000 0.145860000
O 0.500000000 0.039820000 0.184520000
O 0.501165984 0.382591341 0.240982162
O 0.333322983 0.029604207 0.283806671
O 0.499602488 0.174609398 0.268202770
O 0.333325253 0.309241281 0.318583314
O 0.500897471 0.471223877 0.343203963
O 0.333323982 0.113920739 0.403604905
O 0.500284903 0.251988886 0.378622129
O 0.333350740 0.386358888 0.421614055
Ti  0.333330000 0.432750000 0.065360000
Ti  0.333330000 0.172120000 0.020400000
Ti  0.500000000 0.380690000 0.164120000
Ti  0.500000000 0.120050000 0.119160000
Ti  0.500171679 0.291589303 0.299917816
Ti  0.500105370 0.033414378 0.263826141
Ti  0.333347405 0.491404010 0.367048558
Ti  0.333329871 0.260863397 0.392701194
O 0.666670000 0.310050000 0.035740000
O 0.666670000 0.012990000 0.000000000
O 0.833330000 0.159970000 0.038660000
O 0.666670000 0.099580000 0.099100000
O 0.833330000 0.453230000 0.085420000
O 0.833330000 0.242750000 0.148780000
O 0.666670000 0.392840000 0.145860000
O 0.833330000 0.039820000 0.184520000
O 0.833327485 0.383136112 0.241250221
O 0.666970518 0.029531486 0.284412647
O 0.833323057 0.174281423 0.267530969
O 0.666914832 0.307427169 0.318196860
O 0.833324958 0.474485931 0.344087861
O 0.667151778 0.112496407 0.403395525
O 0.833328245 0.251918060 0.378443334
O 0.666640235 0.387353356 0.420760918
Ti  0.666670000 0.432750000 0.065360000
Ti  0.666670000 0.172120000 0.020400000
Ti  0.833330000 0.380690000 0.164120000
Ti  0.833330000 0.120050000 0.119160000
Ti  0.833329425 0.290603611 0.299560611
Ti  0.833310275 0.032896229 0.263800300
Ti  0.666605332 0.495203138 0.368409403
Ti  0.666713208 0.261113285 0.392499184
O 0.000000000 0.810050000 0.035740000
O 0.000000000 0.512990000 0.000000000
O 0.166670000 0.659970000 0.038660000
O 0.000000000 0.599580000 0.099100000
O 0.166670000 0.953230000 0.085420000
O 0.166670000 0.742750000 0.148780000
O 0.000000000 0.892840000 0.145860000
O 0.166670000 0.539820000 0.184520000
O 0.166514708 0.882501709 0.241390397
O  -0.000208981 0.529849605 0.284320990
O 0.169495284 0.673994541 0.269108903
O 0.001060012 0.806654685 0.318470855
O 0.166343731 0.975603937 0.343933209
O 0.001583693 0.612385009 0.402775246
O 0.168283781 0.753440814 0.380075066
O 0.000289904 0.887675159 0.420843860
Ti  0.000000000 0.932750000 0.065360000
Ti  0.000000000 0.672120000 0.020400000
Ti  0.166670000 0.880690000 0.164120000
Ti  0.166670000 0.620050000 0.119160000
Ti  0.169999162 0.791278143 0.300649987
Ti  0.166673789 0.533228554 0.263665240
Ti -0.000027450 0.995664208 0.368747696
Ti  0.000767595 0.761385623 0.392431315
O 0.333330000 0.810050000 0.035740000
O 0.333330000 0.512990000 0.000000000
O 0.500000000 0.659970000 0.038660000
O 0.333330000 0.599580000 0.099100000
O 0.500000000 0.953230000 0.085420000
O 0.500000000 0.742750000 0.148780000
O 0.333330000 0.892840000 0.145860000
O 0.500000000 0.539820000 0.184520000
O 0.500124654 0.882497073 0.241391068
O 0.333335056 0.526369254 0.283285761
O 0.497154089 0.674006901 0.269167339
O 0.333303465 0.810027414 0.320023134
O 0.500289526 0.975568342 0.343937709
O 0.333423212 0.608662678 0.399585946
O 0.498336553 0.753565091 0.380120370
O 0.333255769 0.893714167 0.420612148
Ti  0.333330000 0.932750000 0.065360000
Ti  0.333330000 0.672120000 0.020400000
Ti  0.500000000 0.880690000 0.164120000
Ti  0.500000000 0.620050000 0.119160000
Ti  0.496623082 0.791330835 0.300677405
Ti  0.499996964 0.533251482 0.263662462
Ti  0.333312501 0.997230699 0.368216137
Ti  0.333275046 0.762148120 0.397787344
O 0.666670000 0.810050000 0.035740000
O 0.666670000 0.512990000 0.000000000
O 0.833330000 0.659970000 0.038660000
O 0.666670000 0.599580000 0.099100000
O 0.833330000 0.953230000 0.085420000
O 0.833330000 0.742750000 0.148780000
O 0.666670000 0.892840000 0.145860000
O 0.833330000 0.539820000 0.184520000
O 0.833317162 0.882642837 0.241366388
O 0.666875381 0.529866632 0.284318102
O 0.833343747 0.674870319 0.268127185
O 0.665587335 0.806666467 0.318475208
O 0.833323433 0.973509434 0.344017270
O 0.664996375 0.612403761 0.402764137
O 0.833326790 0.752311035 0.379173987
O 0.666407159 0.887691389 0.420853992
Ti  0.666670000 0.932750000 0.065360000
Ti  0.666670000 0.672120000 0.020400000
Ti  0.833330000 0.880690000 0.164120000
Ti  0.833330000 0.620050000 0.119160000
Ti  0.833330150 0.791213738 0.300320438
Ti  0.833337346 0.533688976 0.263779486
Ti  0.666676205 0.995665422 0.368749839
Ti  0.665881000 0.761406120 0.392424845
O 0.333010733 0.732764908 0.484571917
H 0.333990839 0.784611865 0.512865735
H 0.334581269 0.664977030 0.499944488
last_image
O 0.000000000 0.310050000 0.035740000
O 0.000000000 0.012990000 0.000000000
O 0.166670000 0.159970000 0.038660000
O 0.000000000 0.099580000 0.099100000
O 0.166670000 0.453230000 0.085420000
O 0.166670000 0.242750000 0.148780000
O 0.000000000 0.392840000 0.145860000
O 0.166670000 0.039820000 0.184520000
O 0.166221050 0.381875112 0.241495426
O 0.000338849 0.031601596 0.283885670
O 0.177651981 0.174743290 0.272304442
O 0.002896643 0.305926504 0.319375126
O 0.165412259 0.474713664 0.342990545
O 0.001325455 0.111232026 0.401695277
O 0.170032786 0.253652407 0.382611479
O 0.000936768 0.388770792 0.420881771
Ti  0.000000000 0.432750000 0.065360000
Ti  0.000000000 0.172120000 0.020400000
Ti  0.166670000 0.380690000 0.164120000
Ti  0.166670000 0.120050000 0.119160000
Ti  0.175064277 0.294139926 0.303188765
Ti  0.166820984 0.035276384 0.263249948
Ti -0.000615848 0.495142248 0.368834063
Ti  0.002298411 0.261376331 0.393024387
O 0.333330000 0.310050000 0.035740000
O 0.333330000 0.012990000 0.000000000
O 0.500000000 0.159970000 0.038660000
O 0.333330000 0.099580000 0.099100000
O 0.500000000 0.453230000 0.085420000
O 0.500000000 0.242750000 0.148780000
O 0.333330000 0.392840000 0.145860000
O 0.500000000 0.039820000 0.184520000
O 0.500449827 0.381876080 0.241494574
O 0.333335096 0.021067864 0.282006718
O 0.489018643 0.174743483 0.272302431
O 0.333337033 0.322368489 0.323676218
O 0.501256720 0.474715248 0.342990609
O 0.333338682 0.104102496 0.395537227
O 0.496643097 0.253649977 0.382607996
O 0.333333899 0.399786325 0.422943455
Ti  0.333330000 0.432750000 0.065360000
Ti  0.333330000 0.172120000 0.020400000
Ti  0.500000000 0.380690000 0.164120000
Ti  0.500000000 0.120050000 0.119160000
Ti  0.491609489 0.294139078 0.303187380
Ti  0.499846145 0.035275987 0.263250253
Ti  0.333333749 0.497697152 0.363558503
Ti  0.333342112 0.244168874 0.406503788
O 0.666670000 0.310050000 0.035740000
O 0.666670000 0.012990000 0.000000000
O 0.833330000 0.159970000 0.038660000
O 0.666670000 0.099580000 0.099100000
O 0.833330000 0.453230000 0.085420000
O 0.833330000 0.242750000 0.148780000
O 0.666670000 0.392840000 0.145860000
O 0.833330000 0.039820000 0.184520000
O 0.833334641 0.382500462 0.241536986
O 0.666330318 0.031603652 0.283886514
O 0.833337757 0.175719875 0.269394820
O 0.663777860 0.305925111 0.319373724
O 0.833334748 0.472405975 0.343807883
O 0.665344937 0.111231721 0.401695829
O 0.833336891 0.253861395 0.380093617
O 0.665733028 0.388770129 0.420880764
Ti  0.666670000 0.432750000 0.065360000
Ti  0.666670000 0.172120000 0.020400000
Ti  0.833330000 0.380690000 0.164120000
Ti  0.833330000 0.120050000 0.119160000
Ti  0.833337911 0.292505314 0.301590791
Ti  0.833333533 0.034984115 0.263582686
Ti  0.667284739 0.495143111 0.368833685
Ti  0.664379310 0.261375979 0.393023148
O 0.000000000 0.810050000 0.035740000
O 0.000000000 0.512990000 0.000000000
O 0.166670000 0.659970000 0.038660000
O 0.000000000 0.599580000 0.099100000
O 0.166670000 0.953230000 0.085420000
O 0.166670000 0.742750000 0.148780000
O 0.000000000 0.892840000 0.145860000
O 0.166670000 0.539820000 0.184520000
O 0.164648165 0.882305116 0.240656187
O  -0.000903813 0.530093769 0.283932275
O 0.167689738 0.674893171 0.268540491
O  -0.000453772 0.807099108 0.318218453
O 0.165555325 0.967532158 0.342257635
O  -0.000635779 0.612072250 0.403413657
O 0.166603705 0.751023953 0.378580097
O  -0.000346071 0.886762412 0.420518719
Ti  0.000000000 0.932750000 0.065360000
Ti  0.000000000 0.672120000 0.020400000
Ti  0.166670000 0.880690000 0.164120000
Ti  0.166670000 0.620050000 0.119160000
Ti  0.165714094 0.792523371 0.299761189
Ti  0.164392284 0.533456338 0.263061189
Ti -0.000385946 0.994251491 0.367797086
Ti -0.000246805 0.760530344 0.392556366
O 0.333330000 0.810050000 0.035740000
O 0.333330000 0.512990000 0.000000000
O 0.500000000 0.659970000 0.038660000
O 0.333330000 0.599580000 0.099100000
O 0.500000000 0.953230000 0.085420000
O 0.500000000 0.742750000 0.148780000
O 0.333330000 0.892840000 0.145860000
O 0.500000000 0.539820000 0.184520000
O 0.502021455 0.882305121 0.240655545
O 0.333334552 0.530471312 0.282563919
O 0.498978657 0.674894257 0.268540197
O 0.333333817 0.812043553 0.319053716
O 0.501114275 0.967529649 0.342257031
O 0.333333656 0.611140479 0.400917009
O 0.500063675 0.751023072 0.378579893
O 0.333334587 0.884385083 0.421485156
Ti  0.333330000 0.932750000 0.065360000
Ti  0.333330000 0.672120000 0.020400000
Ti  0.500000000 0.880690000 0.164120000
Ti  0.500000000 0.620050000 0.119160000
Ti  0.500953416 0.792524228 0.299761567
Ti  0.502274380 0.533457736 0.263061783
Ti  0.333334799 0.983219203 0.364190506
Ti  0.333333507 0.759430725 0.392140802
O 0.666670000 0.810050000 0.035740000
O 0.666670000 0.512990000 0.000000000
O 0.833330000 0.659970000 0.038660000
O 0.666670000 0.599580000 0.099100000
O 0.833330000 0.953230000 0.085420000
O 0.833330000 0.742750000 0.148780000
O 0.666670000 0.892840000 0.145860000
O 0.833330000 0.539820000 0.184520000
O 0.833332695 0.883439161 0.241196741
O 0.667572251 0.530094043 0.283932895
O 0.833333776 0.674495588 0.267360128
O 0.667121478 0.807099041 0.318218581
O 0.833334522 0.973298647 0.343492544
O 0.667303757 0.612072339 0.403414115
O 0.833333828 0.751383107 0.378362396
O 0.667013704 0.886762253 0.420518697
Ti  0.666670000 0.932750000 0.065360000
Ti  0.666670000 0.672120000 0.020400000
Ti  0.833330000 0.880690000 0.164120000
Ti  0.833330000 0.620050000 0.119160000
Ti  0.833334104 0.790823442 0.299399580
Ti  0.833333598 0.533045534 0.263362353
Ti  0.667056232 0.994251480 0.367797050
Ti  0.666914114 0.760530247 0.392556300
H 0.333355006 0.418517156 0.461643305
O 0.333369327 0.238122929 0.481681875
H 0.333434783 0.171825880 0.498998120
K_POINTS gamma

************************************************************
不知道是怎么回事~~~求指教~~搞了好久都没有成功~~郁闷死了~~

或者有没有人用过4.3.2版本算过neb吗？求样板~~~

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