Vaspkit计算得到的电子热导率为负值
请教一下各位大佬,使用vaspkit的681生成的K点(精度0.005)计算ThN(金属),然后用682计算电导率和热导率,得到的电导率全是正值,但是热导率却是负值,这种情况是哪出来问题。INPUT.in文件
1
3D
-2 2
1000
300
1.0
0.0
1
ELECTRONIC_CONDUCTIVITY.dat文件
#Energy(eV) XX(1/Omega/m/s) YY(1/Omega/m/s) ZZ(1/Omega/m/s) Average(1/Omega/m/s)
-2.0000 0.3480830922E+21 0.3477052589E+21 0.3476108005E+21 0.3477997172E+21
-1.9960 0.3464551166E+21 0.3460860662E+21 0.3459938035E+21 0.3461783288E+21
-1.9920 0.3448376633E+21 0.3444770327E+21 0.3443868750E+21 0.3445671903E+21
-1.9880 0.3432225507E+21 0.3428699828E+21 0.3427818409E+21 0.3429581248E+21
-1.9840 0.3416015733E+21 0.3412567269E+21 0.3411705153E+21 0.3413429385E+21
-1.9800 0.3399669694E+21 0.3396295217E+21 0.3395451597E+21 0.3397138836E+21
-1.9760 0.3383121022E+21 0.3379817448E+21 0.3378991555E+21 0.3380643341E+21
-1.9720 0.3366322001E+21 0.3363086293E+21 0.3362277367E+21 0.3363895220E+21
-1.9680 0.3349249755E+21 0.3346078787E+21 0.3345286045E+21 0.3346871529E+21
......
ELECTRONIC_THERMAL_CONDUCTIVITY.dat文件
#Energy(eV) XX(W/K/m/s) YY(W/K/m/s) ZZ(W/K/m/s) Average(W/K/m/s)
-2.0000 -0.3127009401E+29 -0.3096928313E+29 -0.3089430758E+29 -0.3104456157E+29
-1.9960 -0.3056818531E+29 -0.3028104940E+29 -0.3020947714E+29 -0.3035290395E+29
-1.9920 -0.3006585908E+29 -0.2979169916E+29 -0.2972335539E+29 -0.2986030455E+29
-1.9880 -0.2974855840E+29 -0.2948667264E+29 -0.2942138211E+29 -0.2955220439E+29
-1.9840 -0.2959835381E+29 -0.2934812112E+29 -0.2928572893E+29 -0.2941073462E+29
-1.9800 -0.2959181328E+29 -0.2935278562E+29 -0.2929318016E+29 -0.2941259302E+29
-1.9760 -0.2969887198E+29 -0.2947085725E+29 -0.2941399085E+29 -0.2952790669E+29
-1.9720 -0.2988314753E+29 -0.2966626613E+29 -0.2961216921E+29 -0.2972052762E+29
.....
页:
[1]