vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Nov 17 2020 17:54:46) complex
executed on LinuxIFC date 2023.09.26 17:09:42 running on 64 total cores distrk: each k-point on 8 cores, 8 groups distr: one band on NCORES_PER_BAND= 2 cores, 4 groups
POTLOK: cpu time 0.0515: real time 0.0635 SETDIJ: cpu time 0.4765: real time 0.4766 EDDAV: cpu time 0.2827: real time 0.2836 BZINTS: Fermi energy: 8.683970; 38.000000 electrons Band energy: 134.423518; BLOECHL correction: -0.108454 DOS: cpu time 0.0149: real time 0.0149 -------------------------------------------- LOOP: cpu time 0.8256: real time 0.8387
eigenvalue-minimisations : 3224 total energy-change (2. order) :-0.3970183E-05 (-0.5334378E-05) number of electron 37.9999994 magnetization 0.0001839 augmentation part 6.3731527 magnetization 0.0002006
Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 140.25282115 Ewald energy TEWEN = -1636.51123608 -Hartree energ DENC = -101.91636345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -146.59065512 PAW double counting = 3226.49321421 -3016.41118853 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 134.42351831 atomic energy EATOM = 1329.85235582 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -70.40753370 eV
energy without entropy = -70.40753370 energy(sigma->0) = -70.40753370
stress matrix after NEB project (eV) -0.50749 -0.00000 -0.00000 0.00000 -0.50749 0.00000 0.00000 0.00000 -0.67546 FORCES: max atom, RMS 0.042143 0.029800 FORCE total and by dimension 0.084286 0.042143 Stress total and by dimension 0.985565 0.675456 LOOP+: cpu time 12.0820: real time 12.2709 4ORBIT: cpu time 0.0000: real time 0.0000
total charge
# of ion s p d tot ------------------------------------------ 1 0.480 0.854 3.763 5.097 2 0.480 0.854 3.795 5.129 3 0.480 0.854 3.794 5.128 4 0.480 0.854 3.765 5.099 5 1.041 1.504 0.000 2.545 6 1.038 1.505 0.000 2.543 7 0.891 1.513 0.000 2.405 8 0.891 1.513 0.000 2.404 -------------------------------------------------- tot 5.782 9.452 15.117 30.351
magnetization (x)
# of ion s p d tot ------------------------------------------ 1 -0.000 0.000 0.000 0.000 2 0.000 -0.000 -0.000 -0.000 3 -0.000 0.000 0.000 0.000 4 0.000 0.000 -0.000 -0.000 5 0.000 0.000 0.000 0.000 6 0.000 -0.000 0.000 -0.000 7 -0.000 -0.000 0.000 -0.000 8 -0.000 0.000 0.000 0.000 -------------------------------------------------- tot 0.000 0.000 0.000 0.000
Number of Ions (including empty spheres), Number of Ions, 0 (no partial DOS) or 1 (incl. partial DOS), NCDIJ (currently not used) Volume of the unit cell [Angst**3], length of the basis vectors (a,b,c [m]), POTIM[s] the initial Temperature TEBEG 'CAR' the name of the system as given by SYSTEM in INCAR E(max), E(min), (the energy range in which the DOS is given), NEDOS, E(fermi), 1.0000
从第 7 行开始(到第 6+NEDOS 行),每列的含义如下
1 2 3 4
# 不开启自旋 energy DOS integrated DOS # 开启自旋 energy DOS(up) DOS(dwn) integrated DOS(up) integrated DOS(dwn)
EIGENVAL:每个 K 点的 Kohn-Sham 本征值
对于弛豫,DOSCAR 通常没用
该两个文件中的能量值都是绝对的,不是以费米能级作为参考零点
XDATCAR
含每个离子步的构型(轨迹文件;AIMD 常用)
PCDAT
对于 AIMD,写入平均对关联函数(pair correlation function)
每行内容的描述
第 1 行:1(固定输出),原子数,1(固定输出),0(固定输出),平均原子体积,温度
第 2 行:CAR(固定输出)
第 3 行:INCAR 文件 Header
第 4 行:0,0,0(全为固定输出)
第 5 行:1(固定输出),NBLOCK
第 6 行:NPACO,NPACO,NPACO
第 7 行:NPACO
第 8 行:0.1*10^-9(固定输出)
第 9 行:APACO*10^-9/NPACO
第 10 行:NSW/NBLOCK/KBLOCK
第 11 行:POTIM*10^-9,norm of lattice vector 1*10^-10,norm of lattice vector 2*10^-10,norm of lattice vector 3*10^-10