[Pw_forum] Dispersion Correction
Hi, In PBE with Dispersion Correction, what is exact meaning of "Dispersion Correction" in output? Is it only for dispersion interaction energy or any interatomic interaction after dispersion? ############ TAE BUM LEE Dept. Chemistry. & Biochemistry Auburn Univ. AL. 36849 TEL.: 334-844-6912 e-mail: taebumlee at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110105/5fbad6a0/attachment.htm
[Pw_forum] Fortran runtime error
Hi,
I am trying to calculate slab model of ZnO crystal using quantum-espresso on
my PC (ubuntu 9.0)
For small size (1x1x1 or 2x2x1) slab cell doesn't have any problem to finish
typical scf calculation while 3x3x1 slab model generates following odd error
message. Does anybody has same problem before? Any suggestion will be
helpful too.
Regards,
TaeBum
taebum at Aubie:~/Documents/QE/ZNO$ pw.x < large.in > large.out &
[1] 2808
taebum at Aubie:~/Documents/QE/ZNO$ At line 556 of file read_cards.f90
Fortran runtime error: Bad real number in item 1 of list input
[1]+ Exit 2 /usr/local/bin/espresso-4.0.5/bin/pw.x <
large.in > large.out
F.Y.I, here is my input.
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
wf_collect = .true. ,
outdir = '.' ,
pseudo_dir = '/home/taebum/espresso/pseudo' ,
prefix = 'large' ,
forc_conv_thr = 0.0001 ,
nstep = 5000 ,
tstress = .true. ,
tprnfor = .true. ,
/
ibrav = 4,
A = 9.7482 ,
B = 9.7482 ,
C = 15.6114 ,
cosAB = -0.5 ,
cosAC = 0.0 ,
cosBC = 0.0 ,
nat = 36,
ntyp = 2,
ecutwfc = 40.0 ,
ecutrho = 320 ,
occupations = 'smearing' ,
degauss = 0.02 ,
smearing = 'methfessel-paxton' ,
/
conv_thr = 1.0d-8 ,
mixing_beta = 0.7 ,
/
ATOMIC_SPECIES
Zn 65.41000 Zn.pbe-van.UPF
O 16.0 O.pbe-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
Zn -0.1624701.87605134500.00
O -0.1624701.87605134501.9883719800
Zn1.62448878900.93801160202.601900
O1.62448878900.93801160204.397211
Zn -1.62471624704.69011429200.00
O -1.62471624704.69011429201.9883719800
Zn -0.00021121103.75207454902.601900
O -0.00021121103.75207454904.397211
Zn -3.24941624707.50417723900.00
O -3.24941624707.50417723901.9883719800
Zn -1.62491121106.56613749602.601900
O -1.62491121106.56613749604.397211
Zn3.24938375301.87605134500.00
O3.24938375Zn1.87605134501.9883719800
Zn4.87388878900.93801160202.601900
O4.87388878900.93801160204.397211
Zn1.62468375304.69011429200.00
O1.62468375Zn4.69011429201.9883719800
Zn3.24918878903.75207454902.601900
O3.24918878903.75207454904.397211
Zn -0.1624707.50417723900.00
O -0.1624707.50417723901.9883719800
Zn1.62448878906.56613749602.601900
O1.62448878906.56613749604.397211
Zn6.49878375301.87605134500.00
O6.49878375Zn1.87605134501.9883719800
Zn8.12328878900.93801160202.601900
O8.12328878900.93801160204.397211
Zn4.87408375304.69011429200.00
O4.87408375Zn4.69011429201.9883719800
Zn6.49858878903.75207454902.601900
O6.49858878903.75207454904.397211
Zn3.24938375307.50417723900.00
O3.24938375Zn7.50417723901.9883719800
Zn4.87388878906.56613749602.601900
O4.87388878906.56613749604.397211
K_POINTS automatic
1 1 1 1 1 1
--
############
TAE BUM LEE
Dept. Chem. & Biochem
Auburn Univ. AL. 36849
TEL.: 334-844-6912
e-mail: taebumlee at gmail.com
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[Pw_forum] parallel version error in quad core Xeon
6751 0.000), wk = 0.0625000 k(5) = ( 0.000 0.2886751 0.1561134), wk = 0.0625000 k(6) = ( 0.000 0.2886751 -0.3122268), wk = 0.0625000 k(7) = ( 0.000 -0.5773503 0.000), wk = 0.0312500 k(8) = ( 0.000 -0.5773503 0.1561134), wk = 0.0625000 k(9) = ( 0.000 -0.5773503 -0.3122268), wk = 0.0312500 k( 10) = ( 0.250 0.4330127 0.000), wk = 0.0625000 k( 11) = ( 0.250 0.4330127 0.1561134), wk = 0.0625000 k( 12) = ( 0.250 0.4330127 -0.3122268), wk = 0.0625000 k( 13) = ( -0.250 0.1443376 0.000), wk = 0.0625000 k( 14) = ( 0.250 0.1443376 0.000), wk = 0.0625000 k( 15) = ( 0.000 -0.2886751 0.1561134), wk = 0.0625000 k( 16) = ( -0.250 0.1443376 0.1561134), wk = 0.0625000 k( 17) = ( 0.250 0.1443376 0.1561134), wk = 0.0625000 k( 18) = ( -0.250 -0.1443376 0.1561134), wk = 0.0625000 k( 19) = ( 0.250 -0.1443376 0.1561134), wk = 0.0625000 k( 20) = ( -0.250 0.1443376 -0.3122268), wk = 0.0625000 k( 21) = ( 0.250 0.1443376 -0.3122268), wk = 0.0625000 k( 22) = ( 0.500 -0.2886751 0.000), wk = 0.0312500 k( 23) = ( -0.500 -0.2886751 0.000), wk = 0.0312500 k( 24) = ( 0.500 -0.2886751 0.1561134), wk = 0.0625000 k( 25) = ( -0.500 -0.2886751 0.1561134), wk = 0.0625000 k( 26) = ( 0.500 -0.2886751 -0.3122268), wk = 0.0312500 k( 27) = ( -0.500 -0.2886751 -0.3122268), wk = 0.0312500 k( 28) = ( -0.250 0.4330127 0.000), wk = 0.0625000 k( 29) = ( 0.500 0.000 0.000), wk = 0.0625000 k( 30) = ( -0.250 -0.4330127 0.1561134), wk = 0.0625000 k( 31) = ( -0.250 0.4330127 -0.1561134), wk = 0.0625000 k( 32) = ( 0.250 -0.4330127 -0.1561134), wk = 0.0625000 k( 33) = ( 0.500 0.000 0.1561134), wk = 0.0625000 k( 34) = ( -0.500 0.000 0.1561134), wk = 0.0625000 k( 35) = ( -0.250 0.4330127 0.3122268), wk = 0.0625000 k( 36) = ( 0.500 0.000 -0.3122268), wk = 0.0625000 G cutoff = 122.2485 ( 7823 G-vectors) FFT grid: ( 24, 24, 36) G cutoff = 61.1243 ( 2791 G-vectors) smooth grid: ( 15, 15, 25) rank 3 in job 37 Lynx_60167 caused collective abort of all ranks exit status of rank 3: killed by signal 9 -- #### TAE BUM LEE Dept. Chem. & Biochem Auburn Univ. AL. 36849 TEL.: 334-844-6912 e-mail: taebumlee at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100427/a0fb4aa0/attachment.htm
[Pw_forum] parallel version error in quad core Xeon
HI, Yes it is. Please see the last two lines Thanks, TaeBum 2010/4/27 archygu > Hi, is this your full out put file? it seams that the error happen has > not been mentioned. > > > 2010-04-28 > -- > archygu > -------------- > ** TAE BUM LEE > *?* 2010-04-28 09:12:14 > ** pw_forum at pwscf.org > *???* > *???* [Pw_forum] parallel version error in quad core Xeon > Hi, > > Does anybody know the reason of following error? The same input is OK on > SGI altix computer while my Intel xeon desktop generate error just after > execution. Serial version is OK for both case. Which part should I check > first? My system is Intel Xeon quad core with ubuntu 10.04. MPICH2 is > configured with pwscf. > > Regards, > TaeBum > > Program PWSCF v.4.1.3 starts ... > Today is 27Apr2010 at 20: 4: 7 > > Parallel version (MPI) > > Number of processors in use: 4 > R & G space division: proc/pool =4 > > For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW > > Current dimensions of program pwscf are: > Max number of different atomic species (ntypx) = 10 > Max number of k-points (npk) = 4 > Max angular momentum in pseudopotentials (lmaxx) = 3 > Waiting for input... > > Subspace diagonalization in iterative solution of the eigenvalue > problem: > a parallel distributed memory algorithm will be used, > eigenstates matrixes will be distributed block like on > ortho sub-group =2* 2 procs > > warning: symmetry operation # 24 not allowed. fractional > translation: >0.0001000 0.0001000 0.000 in crystal coordinates > > Planes per process (thick) : nr3 = 36 npp = 9 ncplane = 576 > Planes per process (smooth): nr3s= 25 npps= 7 ncplanes= 225 > > Proc/ planes cols Gplanes colsG columns G > Pool (dense grid) (smooth grid) (wavefct grid) > 1 9 85 19577 41 699 14 146 > 2 9 85 19576 41 701 13 139 > 3 9 82 19546 40 690 14 144 > 4 9 85 19556 41 701 14 144 > tot 36337 7823 25163 2791 55 573 > > > > bravais-lattice index =4 > lattice parameter (a_0) = 6.1404 a.u. > unit-cell volume = 321.0853 (a.u.)^3 > number of atoms/cell =4 > number of atomic types=2 > number of electrons =36.00 > number of Kohn-Sham states= 22 > kinetic-energy cutoff = 16. Ry > charge density cutoff = 128. Ry > convergence threshold = 1.0E-08 > mixing beta = 0.7000 > number of iterations used =8 plain mixing > Exchange-correlation = SLA PW PBE PBE (1434) > > celldm(1)= 6.140400 celldm(2)= 0.00 celldm(3)= 1.601400 > celldm(4)= 0.00 celldm(5)= 0.00 celldm(6)= 0.00 > > crystal axes: (cart. coord. in units of a_0) >a(1) = ( 1.00 0.00 0.00 ) >a(2) = ( -0.50 0.866025 0.00 ) >a(3) = ( 0.00 0.00 1.601400 ) > > reciprocal axes: (cart. coord. in units 2 pi/a_0) >b(1) = ( 1.00 0.577350 -0.00 ) >b(2) = ( 0.00 1.154701 0.00 ) >b(3) = ( 0.00 -0.00 0.624454 ) > > > PseudoPot. # 1 for Zn read from file Zn.pbe-van.UPF > Pseudo is Ultrasoft, Zval = 12.0 > Generated by new atomic code, or converted to UPF format > Using radial grid of 869 points, 6 beta functions with: > l(1) = 0 > l(2) = 0 > l(3) = 1 > l(4) = 1 > l(5) = 2 > l(6) = 2 > Q(r) pseudized with 8 coefficients, rinner =0.800 0.800 > 0.800 >0.800 0.800 > > PseudoPot. # 2 for O read from file O.pbe-van_ak.UPF > Pseudo is Ultrasoft, Zval = 6.0 > Generated by new atomic code, or converted to UPF format > Using radial grid of 737 points, 4 beta functions with: > l(1) = 0 > l(2) = 0 > l(3) = 1 > l(4) = 1 > Q(r) pseudized with 8 coefficients, rinner =0.800 0.800 > 0.800 > > &
