DFT+U氧空位Ceo2掺Pt吸附丙酮加H结构 SCF不收敛

yamin · 发表于 Post on 2019-11-25 10:21:50

最终SIGMA = 0.05, ALGO = A ，收敛。供参考。谢谢各位前辈!

问题：DFT+U,SCF不收敛，我不知道怎么办了，卡半个月了。拜托各位前辈帮我看看。文中按顺序贴出了我的INCAR,尝试过的方法以及结构信息。（再补充，不加U时，收敛）

1. INCAR信息如下

# control
SYSTEM=ceo2-OPT
#SYMPREC=1E-10
LCHARG=.FALSE.
LWAVE=.FALSE.
NPAR=4
LREAL=A
LMAXMIN=6

#SCF
ALGO=F
EDIFF=1E-5
ISMEAR=0
SIGMA=0.1
PREC=NORMAL
NELM=150
NELMIN=6
ENCUT=400

#LVDW=.T.

LDAU=.True.
LDAUL=-1 3 -1 -1 -1
LDAUU=0 5 0 0 0

#OPT
EDIFFG=-0.05
NSW=200
IBRION=2 # 0: MD, 1: Newton, 2: CG, 7:frequency
ISIF=2 # 3 for bulk, 2 for surface and others
#IDIPOL=3 # 1: x, 2:y, 3, z, 4: all

ADDGRID=.TRUE. # use when IBRION=1
AMIN = 0.01

AMIX = 0.20
BMIX = 0.00001
AMIX_MAG = 0.80
BMIX_MAG = 0.00001

2. 按照前辈的方法依次尝试

http://bbs.keinsci.com/thread-11126-1-2.html

（1）调整了很多构型，DFT能优化成功，DFT+U(u=5失败)。排除构型不合理原因。
（2）添加LMAXMIN=6，仍然不收敛
（3）没有读取波函数

（4）设的是ALGO=Normal。

（5）SIGMA=0.5是粗收敛，提高SIGMA=0.1后不收敛

（6）我的ISPIN=1,以下都添加了。

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

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

(7) CeO2是半导体，所以设置ISMEAR=0

(8) 检查体系是不是特殊的磁性排列，即MAGMOM设置是否合理。（关于这点，我的ISPIN=1,还需要考虑吗？如何检查体系的磁性排列？）

(9) 提高积分精度，PREC=Accurate 。（尝试不收敛）

(10) 提高格点精度，ADDGRID = .TRUE. 。（尝试不收敛）

(11) 先用1 1 1 K点计算收敛，再读取CHGCAR，用高K点计算。（现在是K=331,尝试G=111,不收敛）

(12) 尝试不同的ALGO 比如：ALGO=Conjugate。（测试中）

(13) 如果在结构优化或者MD过程中，某一步突然不收敛，使用MAXMIX = 50（不相干，未尝试）

(14) 尝试用更小的ENCUT或者更大的ENCUT的预收敛。（原先是400，调整过450，不收敛）

(15) 换更小的赝势或者更soft的赝势。（赝势中Ce有Ce Ce_3 Ce_GW Ce_h,四个文件，目前选用的是Ce <PAW_PBE Ce 23Dec2003> 。我不知道如何区分软硬，待查询

(16) 最后给出一个VASP官方教程里解决的不收敛的方法：

1.用ALGO=N （是否收敛N to 2，Y to 6）

2. ICHARG=12 (no charge update，非自洽计算，N to5, Y to 3)

3. ICHARG=2 AMIX=0.1 ; BMIX=0.01(N to 4, Y to 6)

4. increase BMIXBMIX=3.0 ; AMIN=0.01(N to 5, Y to 6)

5. Bug report

6. Use this setting

（这里关于括号中的注释我不理解意思）
3. 结构信息
FM3M 110面 supercell:3*3 3层固定底部一层

POSCAR

111\(4)
1.00000000000000
10.6602001190000006 0.0000000000000000 0.0000000000000000
   0.0000000000000000 11.3069000244000009 0.0000000000000000
   0.0000000000000000 0.0000000000000000 27.5379009247000006
O Ce Pt H C
36 17    1    8    3
Selective dynamics
Direct
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  0.1211986434165990 -0.0000848686787089  0.3270287977703940 T T T
  0.1192760621045083  0.1656408098932839  0.3995894548253406 T T T
  0.3716852820342998  0.1525365254326861  0.4020499135214294 T T T
  0.3750000000000000  0.1666699980000033  0.2579399959999975 F F F
  0.1250000000000000  0.1666699980000033  0.2579399959999975 F F F
  0.8774694741001148  0.9992992022559726  0.3271248790005488 T T T
  0.6229683574426530  0.9976310514423520  0.3265325703341083 T T T
  0.6274086574454923  0.1537290895820219  0.4027789192146946 T T T
  0.8795833421614427  0.1662461431575759  0.3987606742540441 T T T
  0.8749999779999982  0.1666699980000033  0.2579399959999975 F F F
  0.6250000220000018  0.1666699980000033  0.2579399959999975 F F F
  0.3742843279251741  0.3401316930774476  0.3287722007531013 T T T
  0.1220642187488985  0.3316013640282435  0.3270442505743299 T T T
  0.0994840006880943  0.5001926254715579  0.3971099664542040 T T T
  0.3785524341893844  0.5162417493073541  0.4057347165646560 T T T
  0.3750000000000000  0.5000000000000000  0.2579399959999975 F F F
  0.1250000000000000  0.5000000000000000  0.2579399959999975 F F F
  0.8796340509623183  0.3356433321028414  0.3275343178164884 T T T
  0.6248963732519363  0.3436536937999709  0.3306064802096449 T T T
  0.8435817111533865  0.4995391402130468  0.4081039090254628 T T T
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  0.1193260043664254  0.8334624044781700  0.3996939172452387 T T T
  0.3761815150953545  0.8333900772473088  0.4015075418891398 T T T
  0.3750000000000000  0.8333299600000004  0.2579399959999975 F F F
  0.1250000000000000  0.8333299600000004  0.2579399959999975 F F F
  0.8789188698510234  0.6632847182505904  0.3274594802077431 T T T
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  0.6204822334121542  0.8343854027256173  0.3997747452275983 T T T
  0.8779765190728333  0.8322824386028105  0.3987521569336377 T T T
  0.8749999779999982  0.8333299600000004  0.2579399959999975 F F F
  0.6250000220000018  0.8333299600000004  0.2579399959999975 F F F
  0.6149774347258308  0.5569219941551554  0.4648991585575832 T T T
  0.0001758699549367 -0.0005592783655826  0.3945725910156291 T T T
  0.0000000000000000  0.0000000000000000  0.2579399959999975 F F F
  0.2494305707209341  0.1651485782496097  0.3269199099009110 T T T
  0.4995405547362476  0.9963082183921594  0.3955322205201541 T T T
  0.5000000000000000  0.0000000000000000  0.2579399959999975 F F F
  0.7505406817268330  0.1648289993144933  0.3273925529985168 T T T
  0.0011306858380165  0.3239030770546590  0.3945533385504572 T T T
  0.0000000000000000  0.3333300019999967  0.2579399959999975 F F F
  0.2467882201629610  0.5011816691804805  0.3265267677040936 T T T
  0.5000000000000000  0.3333300019999967  0.2579399959999975 F F F
  0.7526582697237455  0.4990302793178982  0.3211712717147434 T T T
  0.0003471108900767  0.6753034257090438  0.3947624183296475 T T T
  0.0000000000000000  0.6666700399999996  0.2579399959999975 F F F
  0.2488348441758422  0.8343305069859456  0.3257020373134448 T T T
  0.4946151045993857  0.6833324401168691  0.3962414126667447 T T T
  0.5000000000000000  0.6666700399999996  0.2579399959999975 F F F
  0.7500706456105846  0.8329205414590178  0.3267695608056639 T T T
  0.4994543399795751  0.2515879317709884  0.3691297266503954 T T T
  0.7696651224867754  0.5029053448962930  0.4291124766044110 T T T
  0.4065865104807400  0.4345279946662692  0.4105320223500483 T T T
  0.4778148470147996  0.5511223446689605  0.5619901718087674 T T T
  0.5837150147524066  0.6659344414187797  0.5436186222771064 T T T
  0.6370334935431059  0.5424160398015719  0.5792818760486264 T T T
  0.5188409476122946  0.3354389718683318  0.5181079531725636 T T T
  0.6776773804636974  0.3443715112884200  0.5352557416931272 T T T
  0.6359505385974850  0.3301423451606869  0.4719758407686335 T T T
  0.5741166411296662  0.5706055749721644  0.5498166661754910 T T T
  0.6018515266954427  0.5029977260090216  0.5039647639507168 T T T
  0.6107685616565711  0.3708952042421303  0.5068137870757166 T T T

yamin · 发表于 Post on 2019-11-25 10:35:36

以下是读取SIGMA=0.5时的WAVECAR,用SIGMA=0.3时跑的汇总文件。37-38步de由+00变为+01,我看着能量发散，自洽情况也不乐观，就把任务杀了。
37 F= -.47725522E+03 E0= -.47695581E+03  d E =-.885580E+00
curvature:  -0.00 expect dE=-0.223E-02 dE for cont linesearch -0.867E-04
ZBRENT: interpolating
opt : 0.0001  next Energy=  -473.348392 (dE= 0.302E+01)
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.478793951078E+03 -0.22822E+01 -0.25928E+00  1620 0.289E+00 0.382E+01
RMM: 2 -0.507263048971E+03 -0.28469E+02 -0.11899E+02  1719 0.190E+01 0.592E+01
RMM: 3 -0.497612217431E+03 0.96508E+01 -0.80148E+01  1584 0.219E+01 0.237E+01
RMM: 4 -0.486075957777E+03 0.11536E+02 -0.13463E+01  1432 0.109E+01 0.200E+01
RMM: 5 -0.482756926935E+03 0.33190E+01 -0.55835E+00  1530 0.557E+00 0.161E+01
RMM: 6 -0.479114569654E+03 0.36424E+01 -0.55208E+00  1471 0.526E+00 0.140E+01
RMM: 7 -0.476790388857E+03 0.23242E+01 -0.43832E+00  1582 0.440E+00 0.128E+01
RMM: 8 -0.474032758651E+03 0.27576E+01 -0.50460E+00  1531 0.431E+00 0.903E+00
RMM: 9 -0.473110209977E+03 0.92255E+00 -0.35100E+00  1667 0.348E+00 0.755E+00
RMM:  10 -0.472464291543E+03 0.64592E+00 -0.20089E+00  1670 0.235E+00 0.608E+00
RMM:  11 -0.472250408343E+03 0.21388E+00 -0.77492E-01  1646 0.155E+00 0.528E+00
RMM:  12 -0.471955122787E+03 0.29529E+00 -0.71154E-01  1569 0.171E+00 0.439E+00
RMM:  13 -0.471738839606E+03 0.21628E+00 -0.96531E-01  1550 0.196E+00 0.463E+00
RMM:  14 -0.471722632427E+03 0.16207E-01 -0.53718E-01  1681 0.830E-01 0.337E+00
RMM:  15 -0.471658097444E+03 0.64535E-01 -0.27024E-01  1518 0.919E-01 0.306E+00
RMM:  16 -0.471656904570E+03 0.11929E-02 -0.17959E-01  1716 0.510E-01 0.257E+00
RMM:  17 -0.471671777476E+03 -0.14873E-01 -0.11539E-01  1610 0.482E-01 0.241E+00
RMM:  18 -0.471643882610E+03 0.27895E-01 -0.14341E-01  1530 0.613E-01 0.235E+00
RMM:  19 -0.471632223507E+03 0.11659E-01 -0.25686E-01  1653 0.616E-01 0.177E+00
RMM:  20 -0.471688404117E+03 -0.56181E-01 -0.36893E-01  1686 0.459E-01 0.167E+00
RMM:  21 -0.471768922302E+03 -0.80518E-01 -0.54300E-01  1694 0.247E-01 0.220E+00
RMM:  22 -0.472076190847E+03 -0.30727E+00 -0.12331E+00  1513 0.517E-01 0.542E+00
RMM:  23 -0.472539509599E+03 -0.46332E+00 -0.22261E+00  1616 0.579E-01 0.875E+00
RMM:  24 -0.473112655866E+03 -0.57315E+00 -0.32797E+00  1580 0.799E-01 0.108E+01
RMM:  25 -0.473473365941E+03 -0.36071E+00 -0.34008E+00  1593 0.628E-01 0.123E+01
RMM:  26 -0.473739792179E+03 -0.26643E+00 -0.24943E+00  1573 0.691E-01 0.130E+01
RMM:  27 -0.474054053607E+03 -0.31426E+00 -0.16259E+00  1539 0.792E-01 0.134E+01
RMM:  28 -0.474153596291E+03 -0.99543E-01 -0.76797E-01  1466 0.742E-01 0.134E+01
RMM:  29 -0.474125799452E+03 0.27797E-01 -0.33817E-01  1513 0.660E-01 0.133E+01
RMM:  30 -0.473627207277E+03 0.49859E+00 -0.22692E-01  1332 0.877E-01 0.127E+01
RMM:  31 -0.473350666071E+03 0.27654E+00 -0.19202E-01  1525 0.632E-01 0.123E+01
RMM:  32 -0.473309818506E+03 0.40848E-01 -0.69633E-02  1524 0.349E-01 0.122E+01
RMM:  33 -0.473306607803E+03 0.32107E-02 -0.35654E-02  1438 0.249E-01 0.122E+01
RMM:  34 -0.473624839239E+03 -0.31823E+00 -0.48482E-02  1385 0.434E-01 0.125E+01
RMM:  35 -0.473614985980E+03 0.98533E-02 -0.30829E-02  1419 0.177E-01 0.125E+01
RMM:  36 -0.473702767506E+03 -0.87782E-01 -0.54942E-02  1449 0.213E-01 0.126E+01
RMM:  37 -0.473464411707E+03 0.23836E+00 -0.13017E-01  1301 0.386E-01 0.125E+01
RMM:  38 -0.473235903983E+03 0.22851E+00 -0.18945E-01  1490 0.646E-01 0.123E+01
RMM:  39 -0.474035892744E+03 -0.79999E+00 -0.16174E-01  1304 0.108E+00 0.129E+01
RMM:  40 -0.474532500614E+03 -0.49661E+00 -0.18173E-01  1495 0.749E-01 0.135E+01
RMM:  41 -0.474223577581E+03 0.30892E+00 -0.22521E-02  1294 0.391E-01 0.133E+01
RMM:  42 -0.473725500429E+03 0.49808E+00 -0.77815E-02  1336 0.651E-01 0.129E+01
RMM:  43 -0.473709113713E+03 0.16387E-01 -0.28689E-02  1502 0.195E-01 0.127E+01
RMM:  44 -0.473769764482E+03 -0.60651E-01 -0.65016E-03  1144 0.161E-01 0.127E+01
RMM:  45 -0.473269301876E+03 0.50046E+00 -0.58446E-02  1351 0.576E-01 0.124E+01
RMM:  46 -0.472512716471E+03 0.75659E+00 -0.22173E-01  1480 0.915E-01 0.118E+01
RMM:  47 -0.470479757447E+03 0.20330E+01 -0.14468E+00  1340 0.302E+00 0.636E+00
RMM:  48 -0.472474762100E+03 -0.19950E+01 -0.48715E-01  1376 0.125E+00 0.855E+00
RMM:  49 -0.473382405173E+03 -0.90764E+00 -0.16190E-01  1438 0.120E+00 0.893E+00
RMM:  50 -0.473375768633E+03 0.66365E-02 -0.82209E-02  1719 0.410E-01 0.896E+00
RMM:  51 -0.473353197201E+03 0.22571E-01 -0.13805E-02  1843 0.131E-01 0.891E+00
RMM:  52 -0.473145797969E+03 0.20740E+00 -0.36968E-02  1589 0.293E-01 0.787E+00
RMM:  53 -0.473145392685E+03 0.40528E-03 -0.91109E-03  1476 0.222E-01 0.792E+00
RMM:  54 -0.473162182602E+03 -0.16790E-01 -0.83174E-03  1732 0.115E-01 0.781E+00
RMM:  55 -0.473463988558E+03 -0.30181E+00 -0.86439E-02  1623 0.557E-01 0.828E+00
RMM:  56 -0.473578623992E+03 -0.11464E+00 -0.79517E-02  1646 0.367E-01 0.849E+00
RMM:  57 -0.473828615282E+03 -0.24999E+00 -0.63134E-02  1632 0.442E-01 0.897E+00
RMM:  58 -0.473971852222E+03 -0.14324E+00 -0.30628E-02  1653 0.251E-01 0.925E+00
RMM:  59 -0.473998144114E+03 -0.26292E-01 -0.90931E-03  1675 0.134E-01 0.928E+00
RMM:  60 -0.474063061808E+03 -0.64918E-01 -0.10784E-02  1607 0.134E-01 0.944E+00
RMM:  61 -0.474058471134E+03 0.45907E-02 -0.25173E-03  1466 0.833E-02 0.944E+00
RMM:  62 -0.473588565804E+03 0.46991E+00 -0.10403E-01  1534 0.693E-01 0.889E+00
RMM:  63 -0.473437422851E+03 0.15114E+00 -0.78559E-02  1616 0.445E-01 0.873E+00
RMM:  64 -0.473276594571E+03 0.16083E+00 -0.34660E-02  1543 0.381E-01 0.857E+00
RMM:  65 -0.473459576653E+03 -0.18298E+00 -0.35288E-02  1417 0.544E-01 0.842E+00
RMM:  66 -0.473906703480E+03 -0.44713E+00 -0.20838E-01  1556 0.967E-01 0.850E+00
RMM:  67 -0.468043908764E+03 0.58628E+01 0.47768E+00  1800 0.166E+01 0.203E+01
RMM:  68 -0.468118031671E+03 -0.74123E-01 -0.17777E+01  1580 0.110E+01 0.186E+01
RMM:  69 -0.470176659222E+03 -0.20586E+01 -0.14630E+01  1774 0.361E+00 0.265E+01
RMM:  70 -0.470109088226E+03 0.67571E-01 -0.26807E+01  1540 0.609E+00 0.215E+01
RMM:  71 -0.471662131475E+03 -0.15530E+01 -0.23393E+01  1657 0.331E+00 0.197E+01
RMM:  72 -0.470294317280E+03 0.13678E+01 -0.21169E+01  1347 0.842E+00 0.156E+01
RMM:  73 -0.473017442650E+03 -0.27231E+01 -0.31128E+01  1529 0.353E+00 0.151E+01
RMM:  74 -0.472890467696E+03 0.12697E+00 -0.16122E+00  1401 0.204E+00 0.144E+01
RMM:  75 -0.472991447648E+03 -0.10098E+00 -0.90727E-01  1554 0.724E-01 0.144E+01
RMM:  76 -0.473030508068E+03 -0.39060E-01 -0.20781E-01  1358 0.649E-01 0.144E+01
RMM:  77 -0.472975188892E+03 0.55319E-01 -0.47559E-01  1410 0.118E+00 0.143E+01
RMM:  78 -0.472967318089E+03 0.78708E-02 -0.34940E-01  1498 0.792E-01 0.140E+01
RMM:  79 -0.473007437170E+03 -0.40119E-01 -0.28850E-01  1468 0.676E-01 0.140E+01
RMM:  80 -0.473115609223E+03 -0.10817E+00 -0.25148E-01  1453 0.700E-01 0.140E+01
RMM:  81 -0.473097453366E+03 0.18156E-01 -0.21414E-01  1436 0.667E-01 0.138E+01
RMM:  82 -0.473061768134E+03 0.35685E-01 -0.37164E-01  1477 0.102E+00 0.138E+01
RMM:  83 -0.472974086856E+03 0.87681E-01 -0.22528E-01  1461 0.826E-01 0.135E+01
RMM:  84 -0.473051093501E+03 -0.77007E-01 -0.14788E-01  1520 0.527E-01 0.135E+01
RMM:  85 -0.473002321310E+03 0.48772E-01 -0.11180E-01  1443 0.573E-01 0.133E+01
RMM:  86 -0.472786820536E+03 0.21550E+00 -0.21350E-01  1515 0.756E-01 0.131E+01
RMM:  87 -0.472768049834E+03 0.18771E-01 -0.24683E-01  1384 0.100E+00 0.130E+01
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RMM: 256 -0.471981569051E+03 0.83354E-01 -0.51441E-02  1379 0.373E-01 0.131E+01
RMM: 257 -0.483068028124E+03 -0.11086E+02 -0.42218E+01  1514 0.125E+01 0.304E+01
RMM: 258 -0.477345937718E+03 0.57221E+01 -0.68867E+00  1292 0.810E+00 0.171E+01
RMM: 259 -0.474078013158E+03 0.32679E+01 -0.51638E+00  1406 0.543E+00 0.105E+01
RMM: 260 -0.473669421606E+03 0.40859E+00 -0.19525E+00  1523 0.262E+00 0.861E+00
RMM: 261 -0.473211535640E+03 0.45789E+00 -0.48857E-01  1660 0.135E+00 0.803E+00
RMM: 262 -0.472038748236E+03 0.11728E+01 -0.21708E+00  1613 0.305E+00 0.434E+00
RMM: 263 -0.471946783456E+03 0.91965E-01 -0.61011E-01  1679 0.106E+00 0.422E+00
RMM: 264 -0.471860594132E+03 0.86189E-01 -0.15484E-01  1698 0.607E-01 0.414E+00
RMM: 265 -0.471944085319E+03 -0.83491E-01 -0.59887E-02  1687 0.283E-01 0.705E+00
RMM: 266 -0.472533786296E+03 -0.58970E+00 -0.29050E-01  1502 0.763E-01 0.130E+01
RMM: 267 -0.473172995874E+03 -0.63921E+00 -0.69816E-01  1396 0.128E+00 0.140E+01
RMM: 268 -0.473241672930E+03 -0.68677E-01 -0.22863E-01  1486 0.656E-01 0.143E+01
RMM: 269 -0.473209260949E+03 0.32412E-01 -0.11258E-01  1496 0.488E-01 0.144E+01
RMM: 270 -0.473242134987E+03 -0.32874E-01 -0.74633E-02  1504 0.373E-01 0.145E+01
RMM: 271 -0.473353244440E+03 -0.11111E+00 -0.59515E-02  1430 0.411E-01 0.147E+01
RMM: 272 -0.473341520387E+03 0.11724E-01 -0.10562E-01  1460 0.614E-01 0.147E+01
RMM: 273 -0.472994480299E+03 0.34704E+00 -0.17163E-01  1478 0.757E-01 0.146E+01
RMM: 274 -0.472885004225E+03 0.10948E+00 -0.77916E-02  1532 0.340E-01 0.145E+01
RMM: 275 -0.472877461243E+03 0.75430E-02 -0.20159E-02  1451 0.229E-01 0.145E+01
RMM: 276 -0.472853492580E+03 0.23969E-01 -0.26032E-02  1518 0.185E-01 0.146E+01
RMM: 277 -0.473019433531E+03 -0.16594E+00 -0.42029E-02  1469 0.405E-01 0.147E+01
RMM: 278 -0.472941115093E+03 0.78318E-01 -0.21398E-02  1344 0.268E-01 0.147E+01
RMM: 279 -0.472832180532E+03 0.10893E+00 -0.24175E-02  1484 0.278E-01 0.146E+01
RMM: 280 -0.472533223514E+03 0.29896E+00 -0.49779E-02  1428 0.425E-01 0.144E+01
RMM: 281 -0.472270919778E+03 0.26230E+00 -0.60426E-02  1506 0.397E-01 0.142E+01
RMM: 282 -0.472251153246E+03 0.19767E-01 -0.28382E-02  1525 0.232E-01 0.141E+01
RMM: 283 -0.472181246568E+03 0.69907E-01 -0.28519E-02  1492 0.298E-01 0.141E+01
RMM: 284 -0.472175030144E+03 0.62164E-02 -0.23983E-02  1383 0.162E-01 0.140E+01
RMM: 285 -0.472143053319E+03 0.31977E-01 -0.18792E-02  1405 0.236E-01 0.140E+01
RMM: 286 -0.472139463543E+03 0.35898E-02 -0.25072E-02  1338 0.162E-01 0.140E+01
RMM: 287 -0.472244839080E+03 -0.10538E+00 -0.44075E-02  1498 0.401E-01 0.139E+01
RMM: 288 -0.472262862629E+03 -0.18024E-01 -0.31265E-02  1417 0.185E-01 0.139E+01
RMM: 289 -0.472269398755E+03 -0.65361E-02 -0.21618E-02  1217 0.237E-01 0.138E+01
RMM: 290 -0.472186274618E+03 0.83124E-01 -0.35755E-02  1458 0.245E-01 0.138E+01
RMM: 291 -0.472046334897E+03 0.13994E+00 -0.36954E-02  1393 0.367E-01 0.137E+01
RMM: 292 -0.472034120687E+03 0.12214E-01 -0.48030E-02  1481 0.301E-01 0.136E+01
RMM: 293 -0.472141499098E+03 -0.10738E+00 -0.30173E-02  1313 0.290E-01 0.136E+01
RMM: 294 -0.472084465248E+03 0.57034E-01 -0.41858E-02  1395 0.234E-01 0.135E+01
RMM: 295 -0.472132528294E+03 -0.48063E-01 -0.30814E-02  1244 0.275E-01 0.134E+01
RMM: 296 -0.472064390037E+03 0.68138E-01 -0.46736E-02  1454 0.252E-01 0.134E+01
RMM: 297 -0.472075551720E+03 -0.11162E-01 -0.34011E-02  1346 0.305E-01 0.133E+01
RMM: 298 -0.472090755355E+03 -0.15204E-01 -0.49241E-02  1479 0.239E-01 0.132E+01
RMM: 299 -0.472015972928E+03 0.74782E-01 -0.36607E-02  1344 0.321E-01 0.131E+01
RMM: 300 -0.471978450539E+03 0.37522E-01 -0.50913E-02  1482 0.246E-01 0.130E+01
RMM: 301 -0.471904741216E+03 0.73709E-01 -0.38319E-02  1339 0.328E-01 0.129E+01
RMM: 302 -0.470851123317E+03 0.10536E+01 -0.37611E-01  1385 0.136E+00 0.111E+01
RMM: 303 -0.470862611980E+03 -0.11489E-01 -0.16133E-01  1444 0.448E-01 0.989E+00
RMM: 304 -0.471068771312E+03 -0.20616E+00 -0.67162E-02  1376 0.586E-01 0.100E+01
RMM: 305 -0.471343987673E+03 -0.27522E+00 -0.90098E-02  1537 0.454E-01 0.113E+01
RMM: 306 -0.471316769199E+03 0.27218E-01 -0.62459E-02  1325 0.428E-01 0.118E+01
RMM: 307 -0.470798012435E+03 0.51876E+00 -0.28979E+00  1428 0.389E+00 0.892E+00
RMM: 308 -0.472368494202E+03 -0.15705E+01 -0.19073E+00  1370 0.439E+00 0.544E+00
RMM: 309 -0.472227182065E+03 0.14131E+00 -0.62207E-01  1434 0.173E+00 0.514E+00
RMM: 310 -0.472211177435E+03 0.16005E-01 -0.17297E-01  1683 0.581E-01 0.592E+00
RMM: 311 -0.472486054759E+03 -0.27488E+00 -0.20932E-01  1507 0.388E-01 0.103E+01
RMM: 312 -0.472700813238E+03 -0.21476E+00 -0.13521E+00  1498 0.186E+00 0.136E+01
RMM: 313 -0.472791884330E+03 -0.91071E-01 -0.74059E-01  1505 0.919E-01 0.137E+01
RMM: 314 -0.472825950172E+03 -0.34066E-01 -0.19049E-01  1527 0.420E-01 0.137E+01
RMM: 315 -0.472974309143E+03 -0.14836E+00 -0.19791E-01  1442 0.460E-01 0.136E+01
RMM: 316 -0.473090512443E+03 -0.11620E+00 -0.22194E-01  1355 0.593E-01 0.133E+01
RMM: 317 -0.472726554817E+03 0.36396E+00 -0.67736E-01  1457 0.152E+00 0.126E+01
RMM: 318 -0.472712271452E+03 0.14283E-01 -0.36679E-01  1462 0.104E+00 0.122E+01
RMM: 319 -0.472733234688E+03 -0.20963E-01 -0.19634E-01  1429 0.682E-01 0.121E+01
RMM: 320 -0.472828546524E+03 -0.95312E-01 -0.12688E-01  1498 0.546E-01 0.121E+01
RMM: 321 -0.472863454576E+03 -0.34908E-01 -0.54159E-02  1525 0.367E-01 0.121E+01
RMM: 322 -0.472995928008E+03 -0.13247E+00 -0.48507E-02  1513 0.357E-01 0.123E+01
RMM: 323 -0.472997047052E+03 -0.11190E-02 -0.11356E-02  1395 0.162E-01 0.123E+01
RMM: 324 -0.472849830797E+03 0.14722E+00 -0.18353E-02  1467 0.231E-01 0.122E+01
RMM: 325 -0.472909457275E+03 -0.59626E-01 -0.73553E-03  1293 0.135E-01 0.122E+01
RMM: 326 -0.472871001193E+03 0.38456E-01 -0.71717E-03  1402 0.123E-01 0.122E+01
RMM: 327 -0.472829687390E+03 0.41314E-01 -0.21398E-02  1445 0.299E-01 0.121E+01
RMM: 328 -0.472986033629E+03 -0.15635E+00 -0.44362E-02  1413 0.445E-01 0.122E+01
RMM: 329 -0.472977958698E+03 0.80749E-02 -0.35852E-02  1512 0.273E-01 0.122E+01
RMM: 330 -0.472973087727E+03 0.48710E-02 -0.71461E-03  1288 0.108E-01 0.122E+01
RMM: 331 -0.472920170771E+03 0.52917E-01 -0.55246E-03  1396 0.138E-01 0.121E+01
RMM: 332 -0.473123845966E+03 -0.20368E+00 -0.53602E-02  1434 0.491E-01 0.122E+01
RMM: 333 -0.473050167216E+03 0.73679E-01 -0.20549E-02  1517 0.207E-01 0.122E+01
RMM: 334 -0.473027611759E+03 0.22555E-01 -0.86309E-03  1513 0.155E-01 0.122E+01
RMM: 335 -0.472900291908E+03 0.12732E+00 -0.16429E-02  1425 0.238E-01 0.121E+01
RMM: 336 -0.472788662709E+03 0.11163E+00 -0.11986E-02  1468 0.187E-01 0.120E+01
RMM: 337 -0.472047503678E+03 0.74116E+00 -0.25677E-01  1387 0.119E+00 0.117E+01
RMM: 338 -0.471886642115E+03 0.16086E+00 -0.17074E-01  1543 0.496E-01 0.114E+01
RMM: 339 -0.471828578879E+03 0.58063E-01 -0.24378E-02  1420 0.304E-01 0.113E+01
RMM: 340 -0.471790964801E+03 0.37614E-01 -0.16849E-02  1558 0.146E-01 0.113E+01
RMM: 341 -0.471779922576E+03 0.11042E-01 -0.89595E-03  1448 0.106E-01 0.112E+01
RMM: 342 -0.472132724294E+03 -0.35280E+00 -0.72099E-02  1477 0.545E-01 0.114E+01
RMM: 343 -0.472133053205E+03 -0.32891E-03 -0.18381E-02  1398 0.156E-01 0.115E+01
RMM: 344 -0.472018182373E+03 0.11487E+00 -0.76007E-03  1366 0.158E-01 0.114E+01
RMM: 345 -0.472025876117E+03 -0.76937E-02 -0.64699E-03  1100 0.747E-02 0.114E+01
RMM: 346 -0.472046806397E+03 -0.20930E-01 -0.41760E-03  1042 0.929E-02 0.114E+01
RMM: 347 -0.471585209774E+03 0.46160E+00 -0.93584E-02  1332 0.707E-01 0.110E+01
RMM: 348 -0.471480549329E+03 0.10466E+00 -0.49036E-02  1521 0.315E-01 0.109E+01
RMM: 349 -0.471428136153E+03 0.52413E-01 -0.16835E-02  1530 0.219E-01 0.108E+01
RMM: 350 -0.471464822985E+03 -0.36687E-01 -0.17548E-02  1528 0.214E-01 0.109E+01
RMM: 351 -0.471514912249E+03 -0.50089E-01 -0.77040E-03  1492 0.122E-01 0.109E+01
RMM: 352 -0.471779171662E+03 -0.26426E+00 -0.39985E+00  1411 0.509E+00 0.119E+01
RMM: 353 -0.473801085113E+03 -0.20219E+01 -0.99946E-01  1407 0.311E+00 0.833E+00
RMM: 354 -0.472747294836E+03 0.10538E+01 -0.82128E-01  1460 0.232E+00 0.592E+00
RMM: 355 -0.472297809791E+03 0.44949E+00 -0.64513E-01  1677 0.146E+00 0.458E+00
RMM: 356 -0.472159535773E+03 0.13827E+00 -0.39784E-01  1674 0.109E+00 0.469E+00
RMM: 357 -0.471877626683E+03 0.28191E+00 -0.21899E+00  1527 0.311E+00 0.598E+00
RMM: 358 -0.471904911336E+03 -0.27285E-01 -0.12208E+00  1375 0.212E+00 0.623E+00
RMM: 359 -0.472060389569E+03 -0.15548E+00 -0.10793E+00  1659 0.822E-01 0.105E+01
RMM: 360 -0.472609390322E+03 -0.54900E+00 -0.14324E+00  1496 0.968E-01 0.131E+01
RMM: 361 -0.472731772920E+03 -0.12238E+00 -0.42822E-01  1466 0.643E-01 0.133E+01
RMM: 362 -0.472743426907E+03 -0.11654E-01 -0.20608E-01  1517 0.550E-01 0.133E+01
RMM: 363 -0.472781467623E+03 -0.38041E-01 -0.19482E-01  1546 0.434E-01 0.133E+01
RMM: 364 -0.472826066092E+03 -0.44598E-01 -0.22823E-01  1457 0.484E-01 0.133E+01
RMM: 365 -0.472887170516E+03 -0.61104E-01 -0.28589E-01  1483 0.550E-01 0.133E+01
RMM: 366 -0.472950805956E+03 -0.63635E-01 -0.29253E-01  1402 0.609E-01 0.133E+01
RMM: 367 -0.473064189241E+03 -0.11338E+00 -0.30840E-01  1505 0.687E-01 0.133E+01
RMM: 368 -0.473126861399E+03 -0.62672E-01 -0.22038E-01  1442 0.640E-01 0.133E+01
RMM: 369 -0.473137552982E+03 -0.10692E-01 -0.21527E-01  1470 0.596E-01 0.133E+01
RMM: 370 -0.473093405770E+03 0.44147E-01 -0.17493E-01  1425 0.528E-01 0.132E+01
RMM: 371 -0.473157926530E+03 -0.64521E-01 -0.14250E-01  1405 0.469E-01 0.131E+01
RMM: 372 -0.472912186281E+03 0.24574E+00 -0.24341E-01  1470 0.844E-01 0.129E+01
RMM: 373 -0.472972101513E+03 -0.59915E-01 -0.12402E-01  1531 0.444E-01 0.128E+01
RMM: 374 -0.473007867055E+03 -0.35766E-01 -0.10897E-01  1436 0.491E-01 0.128E+01
RMM: 375 -0.473071360584E+03 -0.63494E-01 -0.83733E-02  1430 0.371E-01 0.127E+01
RMM: 376 -0.473051433159E+03 0.19927E-01 -0.89927E-02  1474 0.441E-01 0.127E+01
RMM: 377 -0.472537767627E+03 0.51367E+00 -0.31600E-01  1507 0.101E+00 0.123E+01
RMM: 378 -0.472406459907E+03 0.13131E+00 -0.16694E-01  1539 0.522E-01 0.120E+01
RMM: 379 -0.472536931491E+03 -0.13047E+00 -0.61846E-02  1457 0.395E-01 0.120E+01
RMM: 380 -0.472518992392E+03 0.17939E-01 -0.77421E-02  1459 0.267E-01 0.120E+01
RMM: 381 -0.472530548634E+03 -0.11556E-01 -0.47207E-02  1234 0.336E-01 0.119E+01
RMM: 382 -0.472551727241E+03 -0.21179E-01 -0.87659E-02  1527 0.377E-01 0.119E+01
RMM: 383 -0.472282507297E+03 0.26922E+00 -0.69969E-02  1397 0.500E-01 0.117E+01
RMM: 384 -0.472183383652E+03 0.99124E-01 -0.77764E-02  1517 0.300E-01 0.116E+01
RMM: 385 -0.472171558268E+03 0.11825E-01 -0.49080E-02  1428 0.379E-01 0.116E+01
RMM: 386 -0.472126423448E+03 0.45135E-01 -0.64831E-02  1524 0.274E-01 0.116E+01
RMM: 387 -0.472615471694E+03 -0.48905E+00 -0.16124E-01  1364 0.905E-01 0.118E+01
RMM: 388 -0.472630168076E+03 -0.14696E-01 -0.90133E-02  1399 0.309E-01 0.119E+01
RMM: 389 -0.472620985254E+03 0.91828E-02 -0.66832E-02  1478 0.472E-01 0.118E+01
RMM: 390 -0.472694774151E+03 -0.73789E-01 -0.69886E-02  1519 0.292E-01 0.119E+01
RMM: 391 -0.472689696325E+03 0.50778E-02 -0.29236E-02  1191 0.271E-01 0.119E+01
RMM: 392 -0.472726929558E+03 -0.37233E-01 -0.80382E-02  1528 0.448E-01 0.119E+01
RMM: 393 -0.472959871773E+03 -0.23294E+00 -0.43303E-02  1370 0.420E-01 0.120E+01
RMM: 394 -0.473022187574E+03 -0.62316E-01 -0.46570E-02  1512 0.237E-01 0.121E+01
RMM: 395 -0.472805300001E+03 0.21689E+00 -0.32737E-02  1332 0.372E-01 0.120E+01
RMM: 396 -0.472612665014E+03 0.19263E+00 -0.54967E-02  1518 0.328E-01 0.118E+01
RMM: 397 -0.474859020516E+03 -0.22464E+01 -0.22247E+00  1378 0.328E+00 0.135E+01
RMM: 398 -0.475099282580E+03 -0.24026E+00 -0.84080E-01  1565 0.853E-01 0.144E+01
RMM: 399 -0.474830893083E+03 0.26839E+00 -0.67093E-02  1390 0.557E-01 0.142E+01
RMM: 400 -0.474595688841E+03 0.23520E+00 -0.16782E-01  1548 0.643E-01
  38 F= -.47459569E+03 E0= -.47458491E+03  d E =0.177395E+01

yamin · 发表于 Post on 2019-11-25 10:43:57

题中POSCAR第倒数八行不知道为什么我这里显示不出来，编辑时是完整的。完整数据为 0.5837150147524066 0.6659344414187797 0.5436186222771064 T T T

Accelerator · 发表于 Post on 2019-11-25 12:22:54

VASP一些特无论如何都弄不收敛的体系构型又没有不合理的可以尝试用不收敛的波函数多优化几步有望走几步后SCF得以收敛

yamin · 发表于 Post on 2019-11-25 16:56:41

Accelerator 发表于 2019-11-25 12:22
VASP一些特无论如何都弄不收敛的体系构型又没有不合理的可以尝试用不收敛的波函数多优化几步有望走几步 ...

您好，是指读取波函数再优化吗？

啦啦黑还黑 · 发表于 Post on 2019-11-25 22:25:10

为啥用ISPIN=1呀，你这体系很可能自旋极化，doped金属原子和Ce4+之间有电子转移，打开自旋ISPIN=2

yamin · 发表于 Post on 2019-11-26 17:03:25

啦啦黑还黑发表于 2019-11-25 22:25
为啥用ISPIN=1呀，你这体系很可能自旋极化，doped金属原子和Ce4+之间有电子转移，打开自旋ISPIN=2

好，我来试试，谢谢前辈!

yamin · 发表于 Post on 2019-11-26 17:16:01

啦啦黑还黑发表于 2019-11-25 22:25
为啥用ISPIN=1呀，你这体系很可能自旋极化，doped金属原子和Ce4+之间有电子转移，打开自旋ISPIN=2

完美二氧化铈表面在吸附丙酮和2个H时，ISPIN=1，同样SCF不收敛，单独吸附丙酮收敛，单独吸附H收敛。看文献U值范围4或5，截断能范围400-500（看过一篇300的，找不到出处了），我打算尝试分别修改ISPIN=2,ENCUT=500,U=4试试。

yamin · 发表于 Post on 2019-11-27 16:16:13

啦啦黑还黑发表于 2019-11-25 22:25
为啥用ISPIN=1呀，你这体系很可能自旋极化，doped金属原子和Ce4+之间有电子转移，打开自旋ISPIN=2

您好，我打开了ISPIN=2,还是不收敛，还能咋整？

yamin · 发表于 Post on 2019-11-28 14:43:55

目前老师给我改了SIGMA=0.05 ALGO=A,收敛中

yamin · 发表于 Post on 2019-11-29 01:07:57

Accelerator 发表于 2019-11-25 12:22
VASP一些特无论如何都弄不收敛的体系构型又没有不合理的可以尝试用不收敛的波函数多优化几步有望走几步 ...

最终SIGMA = 0.05, ALGO = A ，收敛。谢谢前辈指导!

风飞 · 发表于 Post on 2020-8-28 11:26:27

yamin 发表于 2019-11-25 10:35
以下是读取SIGMA=0.5时的WAVECAR,用SIGMA=0.3时跑的汇总文件。37-38步de由+00变为+01,我看着能量发散，自洽 ...

您好，请问您搭建CeO2(111)氧空位的步骤是？
我之前切出CeO2（111）面，然后进行优化，然后在111面删除一个O，然后对这个模型进行优化，结果怎么也不收敛。请问是不是我这样的构建的方法有问题

Penson · 发表于 Post on 2020-8-30 15:33:10

体系比较大时，用ALGO = V会更容易收敛，但是可靠性相对弱一些，不过我觉得基本靠谱

yamin · 发表于 Post on 2020-8-31 14:28:46

风飞发表于 2020-8-28 11:26
您好，请问您搭建CeO2(111)氧空位的步骤是？
我之前切出CeO2（111）面，然后进行优化，然后在111面删除 ...

是这么做的，直接删掉了O原子。你试试调整参数

风飞 · 发表于 Post on 2020-9-1 22:04:17

yamin 发表于 2020-8-31 14:28
是这么做的，直接删掉了O原子。你试试调整参数

你好，我是用QE进行计算的，请问您调整的这个参数：SIGMA = 0.05, ALGO = A 代表的什么意思呢？我看看能否借鉴到我的计算中

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[VASP] DFT+U氧空位Ceo2掺Pt吸附丙酮加H结构 SCF不收敛

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