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标题: 求助钴铁氧体以及Co3O4的DOS计算时一直不收敛的问题 [打印本页]

作者
Author: 张满月 时间: 2024-10-28 09:27
标题: 求助钴铁氧体以及Co3O4的DOS计算时一直不收敛的问题
各位老师好！我想求助一下我DOS计算一直不收敛的问题。我是计算的钴铁氧体以及Co3O4，而且两者的结构优化都是已经完成收敛了的。
我先用两个的CONTCAR结构去做DOS计算，但是一直不收敛，我认为是磁矩问题，后面我是重新把CONTCAR加上了LORBIT=11后重新得到磁矩再进行DOS计算。但是仍然不收敛。采取的措施包括提高了计算精度，ALGO=Normal，以及添加了AMIX。此外，我先是用的ISMEAR=-5,无SIGMA的组合，不收敛后改为了ISMEAR=0/SIGMA=0.05的组合，仍然没有发生收敛。下面是我的INCAR文件。还请各位老师进行解答。谢谢谢谢~

DFT-D3 Correction
IVDW =  12          (DFT-D3 method of method with no damping)

# DFT+U settings
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2 2 -1
LDAUU = 5.3 3.3 0
LDAUJ = 0 0 0

Global Parameters
ISTART =  0          (Read existing wavefunction; if there)
INIWAV =  1
ISPIN =  2          (Spin polarised DFT)
ICHARG =  2       (Non-self-consistent: GGA/LDA band structures)
LREAL  = Auto       (Projection operators: automatic)
ENCUT  =  400       (Cut-off energy for plane wave basis set, in eV)
PREC =  Normal    (Precision level)
LWAVE  = .FALSE.       (Write WAVECAR or not)
LCHARG = .FALSE.       (Write CHGCAR or not)
ADDGRID= .FALSE.       (Increase grid; helps GGA convergence)
# 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)
NPAR = 4          (Max is no. nodes; don't set for hybrids)
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1          (Medium-level output)
ISYM = 0
# KPAR = 2          (Divides k-grid into separate groups)
# NGX = 500       (FFT grid mesh density for nice charge/potential plots)
# NGY = 500       (FFT grid mesh density for nice charge/potential plots)
# NGZ = 500       (FFT grid mesh density for nice charge/potential plots)

ISIF =  2          (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
Electronic Relaxation
ISMEAR =  0          (Gaussian smearing; metals:1)
SIGMA = 0.05

NELM =  200          (Max electronic SCF steps)
ALGO = Normal (Davidson and RMM-DIIS)
NELMIN =  2          (Min electronic SCF steps)
EDIFF  =  1E-07       (SCF energy convergence; in eV)
GGA  =  RP          (PBEsol exchange-correlation)

Ionic Relaxation
NSW =  0       (Max electronic SCF steps)
IBRION =  -1          (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
EDIFFG = -0.03       (Ionic convergence; eV/AA)

# Magnetic moment settings
MAGMOM = 4.367 4.348 4.34 3.939 4.329 4.334 3.696 4.381 2.927 3.621 \
      4.36 4.358 4.15 3.87 4.33 4.393 3.707 4.371 4.347 4.155 \
      2.712 2.704 -2.393 2.661 2.751 -2.953 2.723 2.766 -2.472 \
      2.714 2.768 -2.489 0.186 -0.092 0.007 0.381 0.249 0.271 \
      -0.017 0.234 0.164 0.214 0.251 0.039 0.221 0.252 0.019 \
      0.206 0.346 0.042 0.288 0.244 0.283 0.081 0.173 0.351 \
      0.247 0.324 0.108 0.265 0.278 0.22 0.272 0.181 0.224 \
      0.319 0.136 0.279 0.323 0.027 0.256 0.229

LORBIT = 11
NEDOS = 3000
LMAXMIN= 4

AMIX = 0.2
BMIX = 0.0001 #almost zero, but 0 will crash some versions
AMIX MAG = 0.8
BMIX MAG = 0.0001 #almost zero, but 0 will crash some versions

作者
Author: 白皛白 时间: 2024-10-28 14:36
单点计算的时候最好读取结构优化时的WAVECAR，用ISTART=1 ICHARG=0，可以还是用ISMEAR=-5。

作者
Author: 张满月 时间: 2024-10-29 10:21

白皛白发表于 2024-10-28 14:36
单点计算的时候最好读取结构优化时的WAVECAR，用ISTART=1 ICHARG=0，可以还是用ISMEAR=-5。

谢谢解答，但是我修改之后仍然在200电子步内无法完成收敛

DAV: 180 -0.423503538377E+03 -0.86855E-01 -0.11968E-01 20132 0.741E-01 0.834E+00
DAV: 181 -0.423625567735E+03 -0.12203E+00 -0.38493E-02 20044 0.115E+00 0.913E+00
DAV: 182 -0.423651526981E+03 -0.25959E-01 -0.21006E-02 19464 0.620E-01 0.937E+00
DAV: 183 -0.423650554757E+03 0.97222E-03 -0.64313E-03 16888 0.318E-01 0.945E+00
DAV: 184 -0.423649772943E+03 0.78181E-03 -0.23278E-03 18664 0.196E-01 0.949E+00
DAV: 185 -0.423649139540E+03 0.63340E-03 -0.10064E-03 17200 0.145E-01 0.952E+00
DAV: 186 -0.423640928044E+03 0.82115E-02 -0.28459E-03 21352 0.477E-01 0.952E+00
DAV: 187 -0.423626063569E+03 0.14864E-01 -0.13434E-03 23264 0.475E-01 0.952E+00
DAV: 188 -0.423641514950E+03 -0.15451E-01 -0.11117E-03 19576 0.369E-01 0.956E+00
DAV: 189 -0.423645164139E+03 -0.36492E-02 -0.10819E-03 19840 0.139E-01 0.957E+00
DAV: 190 -0.423643597097E+03 0.15670E-02 -0.43564E-04 21312 0.117E-01 0.958E+00
DAV: 191 -0.423815122750E+03 -0.17153E+00 -0.11721E-01 22320 0.688E+00 0.991E+00
DAV: 192 -0.423837591258E+03 -0.22469E-01 -0.16877E-01 18832 0.897E-01 0.991E+00
DAV: 193 -0.423843575868E+03 -0.59846E-02 -0.14574E-02 18328 0.338E-01 0.989E+00
DAV: 194 -0.423842204908E+03 0.13710E-02 -0.49064E-03 21720 0.267E-01 0.988E+00
DAV: 195 -0.423857577014E+03 -0.15372E-01 -0.67375E-03 24872 0.468E-01 0.996E+00
DAV: 196 -0.423891559187E+03 -0.33982E-01 -0.13395E-02 25024 0.733E-01 0.100E+01
DAV: 197 -0.423893319978E+03 -0.17608E-02 -0.18192E-02 21952 0.416E-01 0.100E+01
DAV: 198 -0.423898430415E+03 -0.51104E-02 -0.75309E-03 17744 0.212E-01 0.101E+01
DAV: 199 -0.423902598789E+03 -0.41684E-02 -0.71177E-03 16832 0.325E-01 0.101E+01
DAV: 200 -0.423902169924E+03 0.42886E-03 -0.67144E-03 16800 0.178E-01
1 F= -.47032269E+03 E0= -.47032269E+03 d E =0.000000E+00 mag= 102.0001

作者
Author: 白皛白 时间: 2024-10-29 17:35
本帖最后由白皛白于 2024-10-29 17:36 编辑

张满月发表于 2024-10-29 10:21
谢谢解答，但是我修改之后仍然在200电子步内无法完成收敛

DAV: 180 -0.423503538377E+03 -0. ...

从你的描述里没法确定你是否正确地读取了结构优化的WAVECAR，你有把结构优化的WAVECAR拷贝到DOS计算的文件中吗？你的outfile里有“the WAVECAR file was read successfully”吗？

作者
Author: 张满月 时间: 2024-10-29 20:36

白皛白发表于 2024-10-29 17:35
从你的描述里没法确定你是否正确地读取了结构优化的WAVECAR，你有把结构优化的WAVECAR拷贝到DOS计算的文 ...

我看了下我当时结构优化的时候INCAR没有设置输出波函数，LWAVE=FALSE的状态

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