Dear Baris,<br><br>Thank you! Yes, I tried but it doesn't work. I tried also different smearing method, different smearing width, spin-polarization, and many others. In the end, I find a more bizarre thing. It works with only bottom layer of Rh (2 atoms), bottom 2 layers (4 atoms), 3 layers and 4 layers, and finally crashes for 5 layers (10 atoms). Now I suspect that something is wrong with the computing environment settings. What a hard computing life.<br>
<br>Best,<br><br>Zhang<br><br><div class="gmail_quote">On Tue, Mar 3, 2009 at 4:54 PM, O. Baris Malcioglu <span dir="ltr"><<a href="mailto:baris.malcioglu@gmail.com">baris.malcioglu@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 Zhang,<br>
<br>
Did you try increasing ecutrho? (you can start with smt. like 400 Ry.<br>
in your case).<br>
<br>
In my experience this kind of errors might also result from US PPs<br>
having "slightly exotic" projectors. Sometimes the above trick helps.<br>
<br>
Best,<br>
Baris<br>
SISSA<br>
<div><div><span id="q_11fcb9d3d0bd35db_1" class="h4">- Show quoted text -</span></div><div class="h5"><br>
On Mon, Mar 2, 2009 at 2:49 PM, Aihua Zhang <<a href="mailto:zah7903@gmail.com">zah7903@gmail.com</a>> wrote:<br>
> Unfortunately, the problem seems not due to insufficient number of bands.<br>
> The number of total electrons is 96 and I increased nbnd to 78, and the<br>
> error still occurs. As it occurs during the first step of SCF, I don't think<br>
> the tags in &ions have an effect. Here is the output file. Please have a<br>
> 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 =<br>
> 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>
> On Mon, Mar 2, 2009 at 9:06 PM, Aihua Zhang <<a href="mailto:zah7903@gmail.com">zah7903@gmail.com</a>> wrote:<br>
>><br>
>> 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<br>
>><br>
>> On Mon, Mar 2, 2009 at 8:06 PM, Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
>> wrote:<br>
>>><br>
>>> Paolo Giannozzi wrote:<br>
>>><br>
>>> > If not, please provide an input and and an output<br>
>>><br>
>>> actually an output is sufficient, since the input was<br>
>>> already in your message<br>
>>><br>
>>> P.<br>
>>> --<br>
>>> Paolo Giannozzi, Democritos and University of Udine, Italy<br>
>>> _______________________________________________<br>
>>> Pw_forum mailing list<br>
>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
>><br>
>><br>
>><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>
><br>
><br>
><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>
><br>
> _______________________________________________<br>
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><br>
><br>
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</div></div></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>