计算化学公社

标题: 求助：200原子的PBE+U计算，能带拼接问题 [打印本页]

作者
Author: kikiw 时间: 2025-4-30 10:07
标题: 求助：200原子的PBE+U计算，能带拼接问题
我在最近的200原子的PBE+U的能带计算中，由于k点数量太多，内存受不住。我将KPATH.in中的路径拆分成三个部分分别计算。请问各位老师，我怎么讲三部分能带拼接出来呢？能否通过vaspkit实现这个操作？

作者
Author: 乐平 时间: 2025-4-30 10:53
三部分每个分别计算能带，分别用 VASPKIT 处理。

最后得到三段能数据，Origin 作图之后合并（merge）图层

作者
Author: kikiw 时间: 2025-4-30 18:26
老师，我现在的问题是计算后用vaspkit-211读取失败，命令行输入ll以后DOSCAR文件0字节。我贴出了我的INCAR，KPOINTS文件，麻烦请老师在帮我看看，谢谢

Global Parameters
ISTART =  1          (Read existing wavefunction, if there)
ISPIN  =  1          (Non-Spin polarised DFT)
ICHARG =  11       (Non-self-consistent: GGA/LDA band structures)
LREAL  = Auto    (Projection operators: automatic)
ENCUT  =  520       (Cut-off energy for plane wave basis set, in eV)
# PREC =  Accurate (Precision level: Normal or Accurate, set Accurate when perform structure lattice relaxation calculation)
LWAVE  = .TRUE.       (Write WAVECAR or not)
LCHARG = .TRUE.       (Write CHGCAR or not)
ADDGRID= .TRUE.       (Increase grid, helps GGA convergence)
LASPH  = .TRUE.       (Give more accurate total energies and band structure calculations)
PREC = Accurate    (Accurate strictly avoids any aliasing or wrap around errors)
# LVTOT  = .TRUE.    (Write total electrostatic potential into LOCPOT or not)
# LVHAR  = .TRUE.    (Write ionic + Hartree electrostatic potential into LOCPOT or not)
# NELECT =          (No. of electrons: charged cells, be careful)
# LPLANE = .TRUE.    (Real space distribution, supercells)
# NWRITE = 2          (Medium-level output)
# KPAR = 2          (Divides k-grid into separate groups)
# NGXF = 300       (FFT grid mesh density for nice charge/potential plots)
# NGYF = 300       (FFT grid mesh density for nice charge/potential plots)
# NGZF = 300       (FFT grid mesh density for nice charge/potential plots)
NCORE = 40

####Electronic Relaxation
ISMEAR =  0          (Gaussian smearing, metals:1)
SIGMA  =  0.05       (Smearing value in eV, metals:0.2)
NELM =  90          (Max electronic SCF steps)
NELMIN =  6          (Min electronic SCF steps)
EDIFF  =  1E-08       (SCF energy convergence, in eV)
# GGA  =  PS          (PBEsol exchange-correlation)

###Ionic Relaxation
NSW =  1       (Max ionic steps)
IBRION =  2          (Algorithm: 0-MD, 1-Quasi-New, 2-CG)
ISIF =  2          (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -1E-02       (Ionic convergence, eV/AA)
ISYM =  2          (Symmetry: 0=none, 2=GGA, 3=hybrids)
LORBIT = 11
NEDOS  = 2001

###DFT-D3 Correction
IVDW =  11          (DFT-D3 method of method with no damping)

####DFT+U Calculation
LDAU = .TRUE.       (Activate DFT+U)
LDAUTYPE=  2          (Dudarev, only U-J matters)
LDAUL =  2 -1 -1 -1 -1       (Orbitals for each species)
LDAUU =  7  0  0  0  0       (U for each species)
LDAUJ =  0  0  0  0  0    (J for each species)
LMAXMIX =  4          (Mixing cut-off, 4-d, 6-f)

K-Path Generated by VASPKIT.
20
Line-Mode
Reciprocal
  -0.2997534486 0.7002465514 0.0000000000    C_2
  -0.5000000000 0.5000000000 0.0000000000    Y_2

  -0.5000000000 0.5000000000 0.0000000000    Y_2
0.0000000000 0.0000000000 0.0000000000    GAMMA

0.0000000000 0.0000000000 0.0000000000    GAMMA
  -0.5000000000 0.5000000000 0.5000000000    M_2

  -0.5000000000 0.5000000000 0.5000000000    M_2
  -0.2772175172 0.7227824828 0.5000000000    D

0.2772175172 0.2772175172 0.5000000000    D_2
0.0000000000 0.0000000000 0.5000000000    A

0.0000000000 0.0000000000 0.5000000000    A
0.0000000000 0.0000000000 0.0000000000    GAMMA

以下是KPATH.in
K-Path Generated by VASPKIT.
20
Line-Mode
Reciprocal
0.0000000000 0.0000000000 0.0000000000    GAMMA
0.2997534486 0.2997534486 0.0000000000    C

  -0.2997534486 0.7002465514 0.0000000000    C_2
  -0.5000000000 0.5000000000 0.0000000000    Y_2

  -0.5000000000 0.5000000000 0.0000000000    Y_2
0.0000000000 0.0000000000 0.0000000000    GAMMA

0.0000000000 0.0000000000 0.0000000000    GAMMA
  -0.5000000000 0.5000000000 0.5000000000    M_2

  -0.5000000000 0.5000000000 0.5000000000    M_2
  -0.2772175172 0.7227824828 0.5000000000    D

0.2772175172 0.2772175172 0.5000000000    D_2
0.0000000000 0.0000000000 0.5000000000    A

0.0000000000 0.0000000000 0.5000000000    A
0.0000000000 0.0000000000 0.0000000000    GAMMA

0.0000000000 0.5000000000 0.5000000000    L_2
0.0000000000 0.0000000000 0.0000000000    GAMMA

0.0000000000 0.0000000000 0.0000000000    GAMMA
0.0000000000 0.5000000000 0.0000000000    V_2

作者
Author: kikiw 时间: 2025-4-30 18:39
我似乎找到原因了，我检查了OUTCAR文件，
一个结尾为：  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy TOTEN  =    -2273.07163924 eV

  energy  without entropy= -2273.07163924  energy(sigma->0) = -2273.07163924

--------------------------------------------------------------------------------------------------------

POTLOK:  cpu time    15.1506: real time    16.1556

--------------------------------------------------------------------------------------------------------

--------------------------------------------------------------------------------------------------------

writing wavefunctions
   LOOP+:  cpu time  29175.0776: real time  29483.1727

另一个可以使用vaspkit导出的任务OUTCAT结果为：
  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy TOTEN  =    -1202.98705767 eV

  energy  without entropy= -1202.98705767  energy(sigma->0) = -1202.98705767

--------------------------------------------------------------------------------------------------------

POTLOK:  cpu time    8.6833: real time    8.7443

--------------------------------------------------------------------------------------------------------

--------------------------------------------------------------------------------------------------------

writing wavefunctions
   LOOP+:  cpu time  11932.7106: real time  12032.2847
4ORBIT:  cpu time    0.0000: real time    0.0000

total charge
#####
tot       154.700 189.700  38.262 382.663

total amount of memory used by VASP MPI-rank0 730911. kBytes
=======================================================================

base    :    30000. kBytes
nonlr-proj:    33627. kBytes
fftplans  :    17226. kBytes
grid    :    10967. kBytes
one-center:       77. kBytes
wavefun :    639014. kBytes



General timing and accounting informations for this job:
========================================================

               Total CPU time used (sec): 12554.997
                        User time (sec): 12290.674
                        System time (sec):    264.323
                     Elapsed time (sec): 12660.781

               Maximum memory used (kb):    1906744.
               Average memory used (kb):       N/A

                        Minor page faults:    738247
                        Major page faults:          32
               Voluntary context switches:       3548
结论：应该是内存在最后写入文件的时候又爆了

作者
Author: 北大-陶豫 时间: 2025-4-30 21:48
本帖最后由北大-陶豫于 2025-4-30 21:50 编辑

我倒是写过一个相反的程序，利用 vaspkit 生成能带后，用我这个程序除去不想要的 kpath。
(, 下载次数 Times of downloads: 1)
你可以在我的脚本基础上修改，满足你的需求。

作者
Author: kikiw 时间: 2025-5-1 11:18

北大-陶豫发表于 2025-4-30 21:48
我倒是写过一个相反的程序，利用 vaspkit 生成能带后，用我这个程序除去不想要的 kpath。

你可以在我的 ...

谢谢老师！！我去学习一下

欢迎光临计算化学公社 (http://bbs.keinsci.com/)