Unfortunately, the problem seems not due to insufficient number of bands. The number of total electrons is 96 and I increased nbnd to 78, and the error still occurs. As it occurs during the first step of SCF, I don't think the tags in &ions have an effect. Here is the output file. Please have a kind look. Thanks.<br>
<br>------------------------------------------------------------------------------------------<br><br> Program PWSCF v.4.0.4 starts ...<br> Today is 2Mar2009 at 21:26:47 <br><br> Parallel version (MPI)<br>
<br> Number of processors in use: 8<br> R & G space division: proc/pool = 8<br><br> For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW<br><br> Current dimensions of program pwscf are:<br>
Max number of different atomic species (ntypx) = 10<br> Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 3<br><br> Iterative solution of the eigenvalue problem<br>
<br> a parallel distributed memory algorithm will be used,<br> eigenstates matrixes will be distributed block like on<br> ortho sub-group = 2* 2 procs<br><br><br> Planes per process (thick) : nr3 =324 npp = 41 ncplane = 2025<br>
Planes per process (smooth): nr3s=240 npps= 30 ncplanes= 900<br><br> Proc/ planes cols G planes cols G columns G<br> Pool (dense grid) (smooth grid) (wavefct grid)<br> 1 41 161 34713 30 85 13519 27 2217<br>
2 41 161 34699 30 85 13533 25 2211<br> 3 41 161 34695 30 86 13506 27 2217<br> 4 41 162 34702 30 85 13511 27 2219<br> 5 40 161 34695 30 85 13501 27 2219<br>
6 40 161 34695 30 85 13497 27 2215<br> 7 40 161 34693 30 85 13503 27 2217<br> 8 40 161 34695 30 85 13499 26 2210<br> tot 324 1289 277587 240 681 108069 213 17725<br>
<br><br><br> bravais-lattice index = 6<br> lattice parameter (a_0) = 7.3400 a.u.<br> unit-cell volume = 3163.5752 (a.u.)^3<br> number of atoms/cell = 11<br>
number of atomic types = 2<br> number of electrons = 96.00<br> number of Kohn-Sham states= 78<br> kinetic-energy cutoff = 40.0000 Ry<br> charge density cutoff = 300.0000 Ry<br>
convergence threshold = 1.0E-08<br> mixing beta = 0.7000<br> number of iterations used = 8 plain mixing<br> Exchange-correlation = SLA PW PBE PBE (1434)<br>
nstep = 50<br><br><br> celldm(1)= 7.340000 celldm(2)= 0.000000 celldm(3)= 8.000000<br> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br><br> crystal axes: (cart. coord. in units of a_0)<br>
a(1) = ( 1.000000 0.000000 0.000000 ) <br> a(2) = ( 0.000000 1.000000 0.000000 ) <br> a(3) = ( 0.000000 0.000000 8.000000 ) <br><br> reciprocal axes: (cart. coord. in units 2 pi/a_0)<br>
b(1) = ( 1.000000 0.000000 0.000000 ) <br> b(2) = ( 0.000000 1.000000 0.000000 ) <br> b(3) = ( 0.000000 0.000000 0.125000 ) <br><br><br> PseudoPot. # 1 for Rh read from file Rh.pbe-rrkjus.UPF<br>
Pseudo is Ultrasoft, Zval = 9.0<br> Generated by new atomic code, or converted to UPF format<br> Using radial grid of 1191 points, 3 beta functions with: <br> l(1) = 1<br> l(2) = 2<br>
l(3) = 2<br> Q(r) pseudized with 0 coefficients <br><br><br> PseudoPot. # 2 for O read from file O.pbe-rrkjus.UPF<br> Pseudo is Ultrasoft, Zval = 6.0<br> Generated by new atomic code, or converted to UPF format<br>
Using radial grid of 1269 points, 4 beta functions with: <br> l(1) = 0<br> l(2) = 0<br> l(3) = 1<br> l(4) = 1<br> Q(r) pseudized with 0 coefficients <br>
<br><br> atomic species valence mass pseudopotential<br> Rh 9.00 102.90550 Rh( 1.00)<br> O 6.00 15.99940 O ( 1.00)<br><br> 8 Sym.Ops. (no inversion)<br>
<br> s frac. trans.<br><br> isym = 1 identity <br><br> cryst. s( 1) = ( 1 0 0 )<br> ( 0 1 0 )<br>
( 0 0 1 )<br><br> cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )<br> ( 0.0000000 1.0000000 0.0000000 )<br> ( 0.0000000 0.0000000 1.0000000 )<br>
<br><br> isym = 2 180 deg rotation - cart. axis [0,0,1] <br><br> cryst. s( 2) = ( -1 0 0 )<br> ( 0 -1 0 )<br> ( 0 0 1 )<br>
<br> cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )<br> ( 0.0000000 -1.0000000 0.0000000 )<br> ( 0.0000000 0.0000000 1.0000000 )<br><br><br> isym = 3 90 deg rotation - cart. axis [0,0,-1] <br>
<br> cryst. s( 3) = ( 0 -1 0 )<br> ( 1 0 0 )<br> ( 0 0 1 )<br><br> cart. s( 3) = ( 0.0000000 1.0000000 0.0000000 )<br>
( -1.0000000 0.0000000 0.0000000 )<br> ( 0.0000000 0.0000000 1.0000000 )<br><br><br> isym = 4 90 deg rotation - cart. axis [0,0,1] <br><br> cryst. s( 4) = ( 0 1 0 )<br>
( -1 0 0 )<br> ( 0 0 1 )<br><br> cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 )<br> ( 1.0000000 0.0000000 0.0000000 )<br>
( 0.0000000 0.0000000 1.0000000 )<br><br><br> isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] <br><br> cryst. s( 5) = ( 1 0 0 )<br> ( 0 -1 0 )<br>
( 0 0 1 )<br><br> cart. s( 5) = ( 1.0000000 0.0000000 0.0000000 )<br> ( 0.0000000 -1.0000000 0.0000000 )<br> ( 0.0000000 0.0000000 1.0000000 )<br>
<br><br> isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] <br><br> cryst. s( 6) = ( -1 0 0 )<br> ( 0 1 0 )<br> ( 0 0 1 )<br>
<br> cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )<br> ( 0.0000000 1.0000000 0.0000000 )<br> ( 0.0000000 0.0000000 1.0000000 )<br><br><br> isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] <br>
<br> cryst. s( 7) = ( 0 -1 0 )<br> ( -1 0 0 )<br> ( 0 0 1 )<br><br> cart. s( 7) = ( 0.0000000 -1.0000000 0.0000000 )<br>
( -1.0000000 0.0000000 0.0000000 )<br> ( 0.0000000 0.0000000 1.0000000 )<br><br><br> isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] <br><br> cryst. s( 8) = ( 0 1 0 )<br>
( 1 0 0 )<br> ( 0 0 1 )<br><br> cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 )<br> ( 1.0000000 0.0000000 0.0000000 )<br>
( 0.0000000 0.0000000 1.0000000 )<br><br><br> point group C_4v (4mm) <br> there are 5 classes<br> the character table:<br><br> E 2C4 C2 2s_v 2s_d <br>A_1 1.00 1.00 1.00 1.00 1.00<br>
A_2 1.00 1.00 1.00 -1.00 -1.00<br>B_1 1.00 -1.00 1.00 1.00 -1.00<br>B_2 1.00 -1.00 1.00 -1.00 1.00<br>E 2.00 0.00 -2.00 0.00 0.00<br><br> the symmetry operations in each class:<br> E 1<br>
C2 2<br> 2C4 3 4<br> 2s_v 5 6<br> 2s_d 7 8<br><br> Cartesian axes<br><br> site n. atom positions (a_0 units)<br> 1 Rh tau( 1) = ( 0.0000000 0.0000000 0.0000000 )<br>
2 Rh tau( 2) = ( 0.5000000 0.5000000 0.0000000 )<br> 3 Rh tau( 3) = ( 0.5000000 0.0000000 0.5000000 )<br> 4 Rh tau( 4) = ( 0.0000000 0.5000000 0.5000000 )<br>
5 Rh tau( 5) = ( 0.0000000 0.0000000 1.0000000 )<br> 6 Rh tau( 6) = ( 0.5000000 0.5000000 1.0000000 )<br> 7 Rh tau( 7) = ( 0.5000000 0.0000000 1.5000000 )<br>
8 Rh tau( 8) = ( 0.0000000 0.5000000 1.5000000 )<br> 9 Rh tau( 9) = ( 0.0000000 0.0000000 2.0000000 )<br> 10 Rh tau( 10) = ( 0.5000000 0.5000000 2.0000000 )<br>
11 O tau( 11) = ( 0.5000000 0.5000000 2.5177112 )<br><br> Crystallographic axes<br><br> site n. atom positions (cryst. coord.)<br> 1 Rh tau( 1) = ( 0.0000000 0.0000000 0.0000000 )<br>
2 Rh tau( 2) = ( 0.5000000 0.5000000 0.0000000 )<br> 3 Rh tau( 3) = ( 0.5000000 0.0000000 0.0625000 )<br> 4 Rh tau( 4) = ( 0.0000000 0.5000000 0.0625000 )<br>
5 Rh tau( 5) = ( 0.0000000 0.0000000 0.1250000 )<br> 6 Rh tau( 6) = ( 0.5000000 0.5000000 0.1250000 )<br> 7 Rh tau( 7) = ( 0.5000000 0.0000000 0.1875000 )<br>
8 Rh tau( 8) = ( 0.0000000 0.5000000 0.1875000 )<br> 9 Rh tau( 9) = ( 0.0000000 0.0000000 0.2500000 )<br> 10 Rh tau( 10) = ( 0.5000000 0.5000000 0.2500000 )<br>
11 O tau( 11) = ( 0.5000000 0.5000000 0.3147139 )<br><br> number of k points= 10 gaussian broad. (Ry)= 0.0200 ngauss = 1<br> cart. coord. in units 2pi/a_0<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556<br>
k( 2) = ( 0.0000000 0.1666667 0.0000000), wk = 0.2222222<br> k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222<br> k( 4) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.1111111<br>
k( 5) = ( 0.1666667 0.1666667 0.0000000), wk = 0.2222222<br> k( 6) = ( 0.1666667 0.3333333 0.0000000), wk = 0.4444444<br> k( 7) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.2222222<br>
k( 8) = ( 0.3333333 0.3333333 0.0000000), wk = 0.2222222<br> k( 9) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.2222222<br> k( 10) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0555556<br>
<br> cryst. coord.<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556<br> k( 2) = ( 0.0000000 0.1666667 0.0000000), wk = 0.2222222<br> k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222<br>
k( 4) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.1111111<br> k( 5) = ( 0.1666667 0.1666667 0.0000000), wk = 0.2222222<br> k( 6) = ( 0.1666667 0.3333333 0.0000000), wk = 0.4444444<br>
k( 7) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.2222222<br> k( 8) = ( 0.3333333 0.3333333 0.0000000), wk = 0.2222222<br> k( 9) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.2222222<br>
k( 10) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0555556<br><br> G cutoff = 409.4055 ( 277587 G-vectors) FFT grid: ( 45, 45,324)<br> G cutoff = 218.3496 ( 108069 G-vectors) smooth grid: ( 30, 30,240)<br>
<br> Largest allocated arrays est. size (Mb) dimensions<br> Kohn-Sham Wavefunctions 2.04 Mb ( 1714, 78)<br> NL pseudopotentials 3.61 Mb ( 1714, 138)<br> Each V/rho on FFT grid 1.27 Mb ( 83025)<br>
Each G-vector array 0.26 Mb ( 34713)<br> G-vector shells 0.03 Mb ( 4389)<br> Largest temporary arrays est. size (Mb) dimensions<br> Each subspace H/S matrix 0.09 Mb ( 78, 78)<br>
Each <psi_i|beta_j> matrix 0.16 Mb ( 138, 78)<br> Arrays for rho mixing 10.13 Mb ( 83025, 8)<br><br> Initial potential from superposition of free atoms<br><br> starting charge 95.99298, renormalised to 96.00000<br>
<br> negative rho (up, down): 0.422E-04 0.000E+00<br> Starting wfc are 64 atomic + 14 random wfc<br><br> total cpu time spent up to now is 7.86 secs<br><br> per-process dynamical memory: 64.3 Mb<br>
<br> Self-consistent Calculation<br><br> iteration # 1 ecut= 40.00 Ry beta=0.70<br> CG style diagonalization<br> ethr = 1.00E-02, avg # of iterations = 4.3<br><br> negative rho (up, down): 0.222E-04 0.000E+00<br>
<br> total cpu time spent up to now is 126.56 secs<br><br> WARNING: integrated charge= 95.75373487, expected= 96.00000000<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from electrons : error # 1<br> charge is wrong<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br>------------------------------------------------------------------------------------------<br>
<br><br>Best<br><br>Zhang<br><br><div class="gmail_quote">On Mon, Mar 2, 2009 at 9:06 PM, Aihua Zhang <span dir="ltr"><<a href="mailto:zah7903@gmail.com">zah7903@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear Eyvaz and Paolo,<br><br>Thanks for the prompt suggestions. I'll check if it works soon.<br>My affiliation should be in the below signature now. :)<br><br>Best<br><br>Zhang<div><div></div><div class="Wj3C7c"><br><br>
<div class="gmail_quote">On Mon, Mar 2, 2009 at 8:06 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div>Paolo Giannozzi wrote:<br>
<br>
> If not, please provide an input and and an output<br>
<br>
</div>actually an output is sufficient, since the input was<br>
already in your message<br>
<font color="#888888"><br>
P.<br>
</font><div><div></div><div>--<br>
Paolo Giannozzi, Democritos and University of Udine, Italy<br>
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</div></div></blockquote></div><br><br clear="all"><br></div></div><font color="#888888">-- <br>------------------------------------------------------------------<br>Research Fellow,<br>Dept. of Physics, National Univ. of Singapore<br>
10 Kent Ridge Crescent, Singapore, 119260<br>
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</font></blockquote></div><br><br clear="all"><br>-- <br>------------------------------------------------------------------<br>Research Fellow,<br>Dept. of Physics, National Univ. of Singapore<br>10 Kent Ridge Crescent, Singapore, 119260<br>
Tel: +65 6516 7844<br>------------------------------------------------------------------<br><br>