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fdd096030079

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chuzhaonan

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2Â¥2012-12-02 13:31:05
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fdd096030079

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¶î¡£¡£¡£Íü¼ÇÉÏ´«ÎļþÁË~
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ÎÒ°Ñ´úÂëÌùÔÚÕâÀïÀ²~
ÎļþÓë´¦Àí³ÌÐò£¬ÎļþÃûΪdataeigenval£¬ÎļþÃû²»Òª¸ã´íÁ˰¡£¬´ý»á¶ùÒªµ÷Óõģ¡£¡£¡
clc;
flag = 0;
ef=input('ÇëÊäÈë·ÑÃ×Äܼ¶:');
[filename path] = uigetfile('*.*','Ñ¡ÔñEIGENVALÎļþ');
if filename == 0
    disp('ÇëÑ¡ÔñEIGENVALÎļþ£¡');
    flag = 1;
    return;
end
files = [path filename];
file = fopen(files);
if file == -1
    disp('Îļþ´ò¿ªÊ§°Ü£¡£¡£¡');
    return;
end
temp = fgetl(file);
temp = str2num(temp);
ispin = temp(4);
for i=1:4
    fgetl(file);
end
temp = fgetl(file);
temp = str2num(temp);
nn = temp(1);
nk = temp(2);
nbands = temp(3);

e=zeros(nk,nbands);
k=zeros(nk,3);

if ispin==2
    for i=1:nk
        fgetl(file);
        temp = fgetl(file);
        temp = str2num(temp);
        for j=1:3
            k(i,j)=temp(j);
        end
        for j=1:nbands
            temp = fgetl(file);
            temp = str2num(temp);
            eup(i,j)=temp(2);
            edn(i,j)=temp(3);
        end
    end
%     temp = fgetl(file);
%     temp = str2num(temp);
%     for n=1:nbands
%         e(i,n)=temp(n);
%     end
else
    for i=1:nk
        fgetl(file);
        temp = fgetl(file);
        temp = str2num(temp);
        for j=1:3
            k(i,j)=temp(j);
        end
        for j=1:nbands
            temp = fgetl(file);
            temp = str2num(temp);
            e(i,j)=temp(2);
        end
    end
end
fclose(file);
file2 = fopen('bnd.dat','w');
for j=1:nbands
    dk = 0;
    for i=1:nk
        if i==1
            k0 = k(i,;
        end
        a = k(i,-k0;
        dk = dk+sqrt(dot(a,a));
        
        if ispin==2
            fprintf(file2,'%f  %f  %f\n',dk,eup(i,j)-ef,edn(i,j)-ef);
        else
            fprintf(file2,'%f  %f\n',dk,e(i,j)-ef);
        end
        k0=k(i,;
    end
    fprintf(file2,'\n');
end
fclose(file2);
clear a ans dk e ef file file2 i ispin j k k0 nn temp


×÷ͼ³ÌÐò£¬²åÖµ·¨~
ÎļþÃû£ºeigenvaluesman
clc;
dataeigenval;%µ÷ÓÃdataeigenval£¬Êý¾ÝÔ¤´¦Àí
if flag == 1
    return;
end
X=load('bnd.dat');%¶ÁÈ¡dataeigenvlaÖвúÉúµÄÊý¾Ý£¬Ò²¾ÍÊÇKµã¸úÄÜÁ¿µÄÊý¾Ý£¬¿ÉÓÃtxtÎļþ³ÌÐò´ò¿ª~
xi=X(1,1)X(nk,1)-X(1,1))/200:X(nk,1);
figure;
for i=1:nbands
     yi=interp1(X((i-1)*nk+1:i*nk,1),X((i-1)*nk+1:i*nk,2),xi,'spline');
     plot(X((i-1)*nk+1:i*nk,1),X((i-1)*nk+1:i*nk,2),'.',xi,yi,'linewidth',1)
     hold on;
end
title('The Bands');
xlabel('K Points');
ylabel('Energy(eV)');



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[ Last edited by fdd096030079 on 2012-12-3 at 09:45 ]
3Â¥2012-12-03 09:21:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

171713294

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4Â¥2012-12-03 09:33:20
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