[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
_____________________________________________________________________
University of the Free State: This message and its contents are subject to a disclaimer.
Please refer to http://www.ufs.ac.za/disclaimer for full details.
Universiteit van die Vrystaat:
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_____________________________________________________________________
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