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sunyang1988(½ð±Ò+2): лл°ïÖú¡£ÕâÑùÖ±½ÓÕ³Ìù¿ÉÄÜÓиñʽ´íÎó£¬Èç¹û·½±ãÇëÉÏ´«µ½ÍøÅÌ 2011-01-16 14:10:22
Ñã¶ùö­ö­(½ð±Ò+20): лл´óϺ£¬ÄܸøÌṩ¸ö³ÌÐòÎļþÂð£¿Õ³ÌùÓÐһЩ¸ñʽ´íÎó¡£ÓÊÏ䣺shangyan2009@gmail.com £¬Ð»Ð»£¡ 2011-01-16 19:37:24
% Read in CHG file to 3D matrix.

fid = fopen('CHG','r');

% Read POSCAR part of CHG file:
sysname = fgetl(fid);
lconst = fscanf(fid,'%f',1);
basisvec = fscanf(fid,'%f',[3,3])';
temp1 = fgetl(fid);
temp2 = fgetl(fid);
species = sscanf(temp2,'%i');
Natoms = sum(species);
temp3 = fgetl(fid);
atompos_f3 = fscanf(fid,'%f',[3,Natoms])';

volume = abs(dot(basisvec(1,,cross(basisvec(2,,basisvec(3,)))*lconst^3;


% Read charge density data. (i,j,k) value in i+(j+k*Ny)*Nx, with coordinate
% system defined by basis vectors!:
gridsize = fscanf(fid,'%i',3);
Nx = gridsize(1);
Ny = gridsize(2);
Nz = gridsize(3);

temp4 = fscanf(fid,'%f',[Nx*Ny*Nz,1]);

density_sub_h1_surf=reshape(temp4,Nx,Ny,Nz)/volume;

% % Magnitization (if present):
% temp5 = fscanf(fid,'%i',3);
% temp6 = fscanf(fid,'%f',[Nx*Ny*Nz,1]);
% magn_lowacc_t2_N�Êreshape(temp6,Nx,Ny,Nz)/volume;

% minval = min(min(min(density)));
% maxval = max(max(max(density)));


% For rectangular unit cell, unit axes:
% Plot isosurface:
% prect = patch(isosurface(density,7.5), 'FaceColor', 'red', 'EdgeColor', 'none');
% isonormals(density,prect);
% %axis tight;
% camlight; lighting phong;

% Non-rectangular (general) unit cell:
% Need to created position 3D matrices
xtemp = zeros(Nx*Ny*Nz,1);
ytemp = zeros(Nx*Ny*Nz,1);
ztemp = zeros(Nx*Ny*Nz,1);

for k = 0:Nz-1
    for j = 0:Ny-1
        for i = 0:Nx-1
            xtemp(1+i+(j+k*Ny)*Nx) = i/Nx*basisvec(1,1)+j/Ny*basisvec(2,1)+k/Nz*basisvec(3,1);
            ytemp(1+i+(j+k*Ny)*Nx) = i/Nx*basisvec(1,2)+j/Ny*basisvec(2,2)+k/Nz*basisvec(3,2);
            ztemp(1+i+(j+k*Ny)*Nx) = i/Nx*basisvec(1,3)+j/Ny*basisvec(2,3)+k/Nz*basisvec(3,3);
        end
    end
end

X = reshape(xtemp,Nx,Ny,Nz)*lconst;
Y = reshape(ytemp,Nx,Ny,Nz)*lconst;
Z = reshape(ztemp,Nx,Ny,Nz)*lconst;

z = squeeze(Z(1,1,);
ave_z_h1 = squeeze(sum(sum(density_sub_h1_surf,1),2))/(Nx*Ny); %(sqrt(2)*Nx*Ny)*lconst^2;

figure
%subplot(211)
plot(z,ave_z_h1,'k')
      
% figure
% p = patch(isosurface(X,Y,Z,density,7.5), 'FaceColor', 'red', 'EdgeColor', 'none');
% isonormals(density,p);
% % maxx = max(basisvec(:,1))*lconst;
% % minx = min(basisvec(:,1))*lconst;
% % maxy = max(basisvec(:,2))*lconst;
% % miny = min(basisvec(:,2))*lconst;
% % maxz = max(basisvec(:,3))*lconst;
% % minz = min(basisvec(:,3))*lconst;
% % axis([minx maxx miny maxy minz maxz])
% camlight; lighting phong;

% Extract charge density along certain lines:

------------------------------
2Â¥2011-01-16 12:51:04
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1Â¥: Originally posted by Ñã¶ùö­ö­ at 2011-01-15 10:33:48:
ÏÖÔÚÐèÒªÉîÈëÑо¿vaspµÄCHGCAR£¬Ï£ÍûÓÃmatlab¶ÁÈ¡Ëü£¬µ«¶Ô¾ØÕóµÄ¶Áȡһֱû²éµ½Ïà¹Ø×ÊÁÏ£¬Çó½ÌÄÄλÓжÁÄÜÌṩȡCHGCARµÄmatlabС½Å±¾£¬Ð»Ð»¡£

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3Â¥2011-12-30 22:59:32
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