求助，openmx算soc很强的大体系自洽不收敛，我设置了scf.mixing.everypulay=5，用的是rmm-diis，scf.mixing.history=40都没有用，请问还有什么办法？感谢！

oNSIM确定在许多电子求解器（例如RMM-DIIS和blocked-Davidson）中同时优化的波段数。作为一项规则，与CPU端执行相比，应该选择更大的参数以获得GPU上的良好性能。注意：为了优化VASP的CPU端...

?Normal?(Davidson)?|?Fast?(mixed)|?Very_Fast?(RMM-DIIS)????IALGO?algorithm:?use?only?48?(RMM-DIIS)?or?38(Davidson)?or?8(CG)????Default?IALGO?=?38?...

大家好。...DIIS)MDALGO=2ISPIN=1INIWAV=1ISTART=0ICHARG=2LWAVE=.FALSE.LCHARG=.FALSE.ADDGRID=.FALSE.ISMEAR=1SIGMA=0.2LREAL=AutoLSCALAPACK=.FALSE.RWIGS=1.401.221.360.75#...

使用DMOL3模块计算MOFs中有机配体对...charge_mixing2.000000e-01Scf_spin_mixing5.000000e-01Scf_diis6pulayScf_iterations100#ElectronicparametersSpin_polarizationunrestrictedCharge0...

请问二者之间的异同。谢谢大家。

550.878944902003DIIS:error=1.46D-03atcycle1NSaved=1.NSaved=1IEnMin=1EnMin=-550.878944902003IErMin=1ErrMin=1.46D-03ErrMax=1.46D-03EMaxC=1.00D-01BMatC=7.76D-04BMatP=7.76D-04...

Bohrs-Radians)RMSForce=.11562D-17SwitMx=.10000D-02MixMth=2MixedOptimization-En-DIIS/RFO-DIISSwappingisturnedoff.UpdatesecondderivativesusingD2CorNandpoints2...

charge_mixing2.000000e-001Scf_spin_mixing5.000000e-001Scf_diis6pulayScf_iterations1000Preconditioner4.000000#ElectronicparametersSpin_polarizationunrestrictedCharge0...

shift.oforce.odos.oelf.o\tet.ohamil.osteep.o\chain.odyna.orelativistic.oLDApU.osphpro.opaw.ous.o\ebs.owavpre.owavpre_noio.obroyden.o\dynbr.ormm-diis.oreader.owriter.otutor.oxml...

弛豫计算主要有两种方式：准牛顿方法(quasi-NewtonRMM-DIIS)和共轭梯度法(CG)两种。准牛顿方法计算速度较快，适合于初始结构与平?结构（势能面上全局最小值）比较接近的情况，而CG方法慢...

计算参数如图所示、尝试过修改计算精度、SCF迭代数、DIIS数值，均无法开始计算。错误信息相同。氢氧化铁在相同条件下进行计算没有出现问题。请教应该如何处理？badSCF.jpgcalculation-Fe(OH...

初次安装vasp，makevasp.5lib时顺利，无出错提示。makevasp.5.3时，无论串行还是并行都出现如下出错：恳请大牛指点，makefile和.bashrc也请见...high.ormm-diis.oreader.owriter.otutor.oxml...

scf.opaircorrection.oforce.opwlhf.ogw_model.ooptreal.osteep.ormm-diis.odavidson.odavid_inner.oelectron.orot.oelectron_all.oshm.opardens.ooptics.oconstr_cell_relax.ostm.ofinite_...

diis6pulayScf_iterations1000#ElectronicparametersSpin_polarizationunrestrictedCharge0BasisdnPseudopotentialnoneFunctionalpwcAux_densityhexadecapoleIntegration_...

Centos6.8系统，已安装interfortrancompiler2013、openmpi-1.8.5、fftw-3.3.4、GotoBLAS2-1.1.3，64位操作系统。以下是我目前的makefile文件，附件图是目前提示的错误。...

level.owrite_orb_indx.om_hs_matrix.okpoint_convert.om_glob_sparse.odie.om_dminim.om_zminim.om_svd.ocompute_max_diff.osave_density_matrix.om_rhog.orhofft.om_diis.ocompute_...

diis6pulay#Kpointdefinitionfile(intervals/offset):Kpointsfile5150.00000.00000.0000g66nh2-o-1-c3h8_1-5-g66nh2-o-1-c3h8_2.kpoints#CalculatedpropertiesMulliken_...

[info1]RolandM?rck,AndersReimann,andKnutP.Kringstadinfo'.1.'][info2]ElastomericPolyurethanesfromaKraftLignin—PolyethyleneGlycol—TolueneDiisocyanateSystem...

AnewreleaseofVASP,version5.4....SeveralcorealgorithmsofVASPhavebeenportedtorunonGPUacceleratedhardware,e.g.:?Blocked-DavidsonandRMM-DIIS?Hybridfunctionals?Applicationofthereal-...

max_displacement0.3000AInitial_hessianimprovedSymmetryoffMax_memory2048File_usagesmartScf_density_convergence1.000000e-005Scf_charge_mixing2.000000e-001Scf_diis6pulayScf_...

请问各位大神：MS中DIIS的的含义是什么？除了加速收敛以外，DIIS还有什么作用？

1NSW=0ISIF=2ALGO=Fast(DavidsonandRMM-DIIS)NELM=60NELMIN=2EDIFF=1.0e-06EDIFFG=-0.02VOSKOWN=1NBLOCK=1LSORBIT=.TRUE.SAXIS=001MAGMOM=2*022*022*022*022*022*022*022*022*022*022*022*...

wavpre_noio.obroyden.odynbr.ohamil_high.ormm-diis.oreader.owriter.otutor.oxml_writer.obrent.ostufak.ofileio.oopergrid.ostepver.ochgloc.ofast_aug.ofock_multipole...

function`rmm_diis_mlr_mp_linear_response_diis_':rmm-diis_mlr.f90.text+0x46ad):undefinedreferenceto`zgetrf_'rmm-diis_mlr.f90.text+0x46f9):undefinedreferenceto`...