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标题: DFT+U氧空位Ceo2掺Pt吸附丙酮加H结构 SCF不收敛 [打印本页]
作者Author: yamin 时间: 2019-11-25 10:21
标题: DFT+U氧空位Ceo2掺Pt吸附丙酮加H结构 SCF不收敛
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
（5）SIGMA=0.5是粗收敛，提高SIGMA=0.1后不收敛
AMIX = 0.2
BMIX = 0.0001 #almost zero, but 0 will crash some versions
BMIX = 0.0001 #almost zero, but 0 will crash some versions
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)
3. 结构信息
FM3M 110面 supercell:3*3 3层固定底部一层
(, 下载次数 Times of downloads: 46)
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
0.3775976917672311 0.9967906676681029 0.3264518635253797 T T T
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
0.8749999779999982 0.5000000000000000 0.2579399959999975 F F F
0.6250000220000018 0.5000000000000000 0.2579399959999975 F F F
0.3769137325538578 0.6685716524959775 0.3275622508566277 T T T
0.1217327632120917 0.6685923685000844 0.3269431229156253 T T T
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
0.6220521243423986 0.6585866059742553 0.3312907822427772 T T T
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
作者Author: yamin 时间: 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
RMM: 88 -0.472712580166E+03 0.55470E-01 -0.19001E-01 1537 0.593E-01 0.129E+01
RMM: 89 -0.472715014964E+03 -0.24348E-02 -0.74407E-02 1490 0.400E-01 0.129E+01
RMM: 90 -0.472727186435E+03 -0.12171E-01 -0.69669E-02 1473 0.316E-01 0.128E+01
RMM: 91 -0.472755650110E+03 -0.28464E-01 -0.55389E-02 1393 0.338E-01 0.128E+01
RMM: 92 -0.473335144101E+03 -0.57949E+00 -0.16214E+00 1395 0.253E+00 0.156E+01
RMM: 93 -0.476138101488E+03 -0.28030E+01 -0.48250E+00 1546 0.203E+00 0.326E+01
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RMM: 95 -0.478145896215E+03 0.21858E+00 -0.14477E+00 1396 0.193E+00 0.469E+01
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RMM: 301 -0.471904741216E+03 0.73709E-01 -0.38319E-02 1339 0.328E-01 0.129E+01
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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
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RMM: 371 -0.473157926530E+03 -0.64521E-01 -0.14250E-01 1405 0.469E-01 0.131E+01
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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
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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
作者Author: yamin 时间: 2019-11-25 10:43
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
作者Author: Accelerator 时间: 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 有望走几步后SCF得以收敛
作者Author: yamin 时间: 2019-11-25 16:56
您好，是指读取波函数再优化吗？
作者Author: 啦啦黑还黑 时间: 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
作者Author: yamin 时间: 2019-11-26 17:03
好，我来试试，谢谢前辈!
作者Author: yamin 时间: 2019-11-26 17:16
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。
作者Author: yamin 时间: 2019-11-27 16:16
您好，我打开了ISPIN=2,还是不收敛，还能咋整？
作者Author: yamin 时间: 2019-11-28 14:43
目前老师给我改了SIGMA=0.05 ALGO=A,收敛中
作者Author: yamin 时间: 2019-11-29 01:07
最终SIGMA = 0.05, ALGO = A ，收敛。谢谢前辈指导!
作者Author: 风飞 时间: 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
作者Author: Penson 时间: 2020-8-30 15:33
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
作者Author: yamin 时间: 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
作者Author: 风飞 时间: 2020-9-1 22:04
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
作者Author: yamin 时间: 2020-9-12 20:21
https://www.vasp.at/wiki/wiki/index.php/ALGO
ALGO是控制电子算法的
作者Author: syuusama 时间: 2024-8-31 11:29
SIGMA为展宽大小，ISMEAR和SIGMA这两个参数确定弥散（smearing）的方法和展宽的参数，SIGMA = 0.05通常用于非金属和半导体；ALGO为电子迭代算符，不同的 ALGO 对应的是不同的算法，本质上都是在找势能面上的能量极小值，ALGO = All即IALGO = 58，可以看 VASP wiki 里的介绍。https://www.vasp.at/wiki/index.php/ALGO
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