[Pw_forum] NEB error: unexpected dimension in ngg

Egbert Barnard BarnardEP at ufs.ac.za
Mon May 30 10:33:58 CEST 2011


I am using Quantum espresso 4.2.1. Here is my input and output as requested, together with the error file. I will also report the bug on qe-forge.

--INPUT--
&CONTROL
  calculation = 'neb' ,
  prefix = 'FeS_int_fixedPos_NEB',
  restart_mode = 'restart' ,
  outdir = '/home/pieter/QE/Fe/temp',
  nstep = 300 ,
 /
&SYSTEM
  ibrav = 0,
  celldm(1) =16.17,
  nat = 55,
  ntyp = 2,
  ecutwfc =28,
  ecutrho = $((28*12)), 
  occupations = 'smearing',
  smearing = 'mp',
  degauss = 0.04,
  nspin = 2,
  starting_magnetization(1) = 0.4,
  nbnd = 522, 
  nosym = .true. ,
/
&ELECTRONS
 electron_maxstep = 400,
 conv_thr    = 1.D-7,
 mixing_beta = 0.6,
 mixing_mode = 'local-TF',
/
&IONS
   ds                = 2.D0,
   opt_scheme        = "broyden",
   num_of_images     = 6,
   k_max             = 0.2D0,
   k_min             = 0.02D0,
   CI_scheme         = "no-CI",
   pot_extrapolation = "second_order",
   wfc_extrapolation = "second_order",
   path_thr          = 0.05D0,
/
ATOMIC_SPECIES
   Fe 55.845 Fe.pw91-sp-van_ak.UPF
   S 32.066 S.pw91-van_ak.UPF 
 ATOMIC_POSITIONS 
first_image
Fe  0.000000000   0.000000000   0.000000000    0 0 0  
Fe  0.000531265   0.000000029   0.332286163    0 0 0
Fe  0.000531298   0.000000002   0.667713812    0 0 0
Fe  0.000530993   0.332286435   0.000000040    0 0 0
Fe  0.006924478   0.325712226   0.325712056    0 0 0
Fe  0.006924535   0.325712232   0.674287944    0 0 0
Fe  0.000530966   0.667713524   0.000000020    0 0 0
Fe  0.006924580   0.674287717   0.325712072    0 0 0
Fe  0.006924606   0.674287785   0.674287909    0 0 0
Fe  0.333091770   0.000000003  -0.000000015    0 0 0 
Fe  0.332786078  -0.000000027   0.332283565    0 0 0
Fe  0.332786103  -0.000000049   0.667716418    0 0 0
Fe  0.332786424   0.332283895   0.000000008    0 0 0
Fe  0.326414685   0.325710146   0.325709980    0 0 0 
Fe  0.326414762   0.325710198   0.674290017    0 0 0
Fe  0.332786396   0.667716183  -0.000000031    0 0 0
Fe  0.326414766   0.674289874   0.325709977    0 0 0
Fe  0.326414794   0.674289822   0.674290010    0 0 0
Fe  0.666625086  -0.000000010   0.000000001    0 0 0
Fe  0.666657383   0.000000003   0.333435573    0 0 0
Fe  0.666657405  -0.000000032   0.666564402    0 0 0
Fe  0.666657427   0.333436077   0.000000026    0 0 0
Fe  0.666656830   0.325330605   0.325329865    1 1 1
Fe  0.666656779   0.325330599   0.674670118    1 1 1
Fe  0.666657401   0.666563931  -0.000000005    1 1 1
S   0.666586713   0.500000013   0.500000000    0 0 0
Fe  0.666656865   0.674669407   0.325329864    1 1 1
Fe  0.666656853   0.674669400   0.674670128    1 1 1
Fe  0.166611608   0.162991849   0.162991667    0 0 0
Fe  0.166672830   0.163714006   0.500000017    0 0 0
Fe  0.166611583   0.162991828   0.837008367    0 0 0
Fe  0.166672897   0.500000061   0.163713963    0 0 0
Fe  0.166691313   0.500000028   0.499999989    0 0 0
Fe  0.166672862   0.499999990   0.836286073    0 0 0
Fe  0.166611616   0.837008153   0.162991639    0 0 0
Fe  0.166672911   0.836285964   0.499999976    0 0 0
Fe  0.166611601   0.837008128   0.837008336    0 0 0
Fe  0.499525338   0.164873119   0.164872628    0 0 0
Fe  0.497480562   0.165023100   0.499999964    0 0 0
Fe  0.499525362   0.164873151   0.835127303    0 0 0
Fe  0.497480795   0.500000029   0.165022722    0 0 0
Fe  0.439284005   0.500000068   0.499999997    1 1 1
Fe  0.497480772   0.500000061   0.834977257    0 0 0
Fe  0.499525280   0.835126839   0.164872680    0 0 0
Fe  0.497480500   0.834976831   0.500000034    0 0 0
Fe  0.499525308   0.835126838   0.835127346    0 0 0
Fe  0.833739734   0.164914974   0.164914502    0 0 0
Fe  0.835847486   0.165016679   0.499999944    0 0 0
Fe  0.833739748   0.164914964   0.835085477    0 0 0
Fe  0.835847228   0.499999982   0.165016283    0 0 0
Fe  0.894070136   0.499999967   0.499999932    1 1 1
Fe  0.835847179   0.500000031   0.834983736    0 0 0
Fe  0.833739721   0.835085018   0.164914513    0 0 0
Fe  0.835847465   0.834983373   0.500000028    0 0 0
Fe  0.833739696   0.835085057   0.835085540    0 0 0
last_image 
Fe  0.000000000   0.000000000   0.000000000    
Fe -0.000000004   0.000536556   0.332296407   
Fe  0.000000012   0.000536488   0.667703675    
Fe  0.000000009   0.333072059   0.000000042    
Fe  0.000000013   0.332776848   0.332291179    
Fe -0.000000011   0.332776770   0.667708693    
Fe  0.000000009   0.666627870   0.000000013    
Fe -0.000000051   0.666661963   0.333425444    
Fe  0.000000083   0.666662153   0.666574548    
Fe  0.332296404   0.000536583  -0.000000041    
Fe  0.325683735   0.006943280   0.325683744    
Fe  0.325683603   0.006943151   0.674316362     
Fe  0.332291272   0.332776779   0.000000058    
Fe  0.325673353   0.326386615   0.325673213    
Fe  0.325673410   0.326386625   0.674326679    
Fe  0.333425328   0.666662029  -0.000000054    
Fe  0.325318231   0.666663793   0.325318281    
Fe  0.325318167   0.666664006   0.674681741    
Fe  0.667703621   0.000536574  -0.000000017    
Fe  0.674316264   0.006943229   0.325683651    
Fe  0.674316318   0.006943262   0.674316412    
Fe  0.667708718   0.332776740   0.000000048      
Fe  0.674326689   0.326386676   0.325673271    
Fe  0.674326586   0.326386572   0.674326591    
Fe  0.666574671   0.666662081   0.000000087    
S   0.500000005   0.666584751   0.500000002    
Fe  0.674681834   0.666663708   0.325318243    
Fe  0.674681770   0.666663861   0.674681713    
Fe  0.163024413   0.166607159   0.163024430    
Fe  0.163727069   0.166662676   0.500000008    
Fe  0.163024383   0.166606989   0.836975609    
Fe  0.164861935   0.499496907   0.164862035    
Fe  0.165000320   0.497474731   0.499999944    
Fe  0.164862006   0.499497047   0.835137973    
Fe  0.164906799   0.833775119   0.164906872    
Fe  0.164999313   0.835864200   0.500000137    
Fe  0.164906819   0.833775188   0.835093037    
Fe  0.500000047   0.166662740   0.163727088    
Fe  0.499999998   0.166664603   0.499999986    
Fe  0.499999968   0.166662622   0.836272921    
Fe  0.500000044   0.497474704   0.165000336    
Fe  0.500000072   0.439226279   0.499999816    
Fe  0.499999929   0.497474738   0.834999707    
Fe  0.500000075   0.835864185   0.164999302    
Fe  0.499999911   0.894163268   0.500000163    
Fe  0.499999931   0.835864219   0.835000683    
Fe  0.836975612   0.166607155   0.163024399    
Fe  0.836272931   0.166662710   0.499999949    
Fe  0.836975583   0.166607001   0.836975555    
Fe  0.835138037   0.499496958   0.164862120    
Fe  0.834999679   0.497474714   0.499999843    
Fe  0.835138064   0.499497015   0.835137981    
Fe  0.835093148   0.833775128   0.164906891    
Fe  0.835000705   0.835864197   0.500000007    
Fe  0.835093210   0.833775249   0.835093104    
CELL_PARAMETERS   
  1.0000000000  0.00000000    0.000000000
  0.000000000  1.00000000    0.000000000
  0.000000000  0.00000000    1.000000000
K_POINTS {automatic}
3 3 3 0 0 0

--Output--
 Program PWSCF v.4.2.1      starts on 30May2011 at  8:20: 6

     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/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on    48 processors
     path-images division:  nimage    =    2
     K-points division:     npool     =    2
     R & G space division:  proc/pool =   12
     wavefunctions fft division:  fft/group =    3

     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...
     Message from routine iosys:
     pot_extrapolation='second_order' not available, using 'atomic'
     Message from routine iosys:
     wfc_extrapolation='second_order' not available, using 'atomic'

     reading file 'FeS_int_fixedPos_NEB.path'


     calculation                   =  neb
     restart_mode                  =  restart
     opt_scheme                    =  broyden
     num_of_images                 =  6
     nstep                         =  300
     CI_scheme                     =  no-CI
     first_last_opt                =  F
     coarse-grained phase-space    =  F
     use_freezing                  =  F
     ds                            =  2.0000 a.u.
     k_max                         =  0.2000 a.u.
     k_min                         =  0.0200 a.u.
     suggested k_max               =  0.1542 a.u.
     suggested k_min               =  0.0154 a.u.
     path_thr                      =  0.0500 eV / A

     ------------------------------ iteration   1 ------------------------------

rank 36 in job 1  node0308.int.hpc.ufs.ac.za_40349   caused collective abort of all ranks
  exit status of rank 36: return code 0

--ERROR MESSAGE--

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #        36
     from igk_l2g_kdip : error #         1
     unexpected dimension in ngg
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


Thank you

Pieter Barnard
University of the Free State 
South Africa



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