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lascqy

银虫 (小有名气)

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虫号: 804362
注册: 2009-07-06
专业: 凝聚态物性 II ：电子结构

[交流] vasp计算dos时电子步不收敛已有2人参与

用VASP计算DOS，按照PBEscf，HSEscf，DOS一步步来的
出现如下情况
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...(          1 )
reading WAVECAR
the WAVECAR file was read sucessfully
charge-density read from file: ZnO
magnetization density read from file 1
entering main loop
   N    E                   dE          d eps    ncg    rms       ort
      N    E                   dE          rms(c)
ROT:  1  -0.514924565311E+02 -0.51492E+02
ROT:  2  -0.514924397799E+02 0.16751E-04
ROT:  3  -0.514924387468E+02 0.10330E-05
ROT:  4  -0.514924390972E+02 -0.35038E-06
gam= 0.000 g(H,U,f)=  0.338E-03 0.322E-03 0.145E-17 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 1 -0.241887719207E+02 -0.24189E+02 -0.26378E-03  1152 0.659E-03 0.000E+00
      N    E                   dE          rms(c)
ROT:  1  -0.515880166703E+02 -0.95578E-01
ROT:  2  -0.515880186895E+02 -0.20192E-05
ROT:  3  -0.515880253288E+02 -0.66393E-05
ROT:  4  -0.515880371427E+02 -0.11814E-04
ROT:  5  -0.515880628539E+02 -0.25711E-04
ROT:  6  -0.515881110801E+02 -0.48226E-04
ROT:  7  -0.515882114234E+02 -0.10034E-03
ROT:  8  -0.515884050752E+02 -0.19365E-03
ROT:  9  -0.515888001043E+02 -0.39503E-03
ROT: 10  -0.515895725438E+02 -0.77244E-03
ROT: 11  -0.515911374371E+02 -0.15649E-02
ROT: 12  -0.515942059791E+02 -0.30685E-02
ROT: 13  -0.516004244115E+02 -0.62184E-02
ROT: 14  -0.516125519175E+02 -0.12128E-01
ROT: 15  -0.516373941116E+02 -0.24842E-01
ROT: 16  -0.516850229909E+02 -0.47629E-01
ROT: 17  -0.517848318981E+02 -0.99809E-01
ROT: 18  -0.519691804537E+02 -0.18435E+00
ROT: 19  -0.523733251741E+02 -0.40414E+00
ROT: 20  -0.530613866193E+02 -0.68806E+00
ROT: 21  -0.547009593766E+02 -0.16396E+01
ROT: 22  -0.570155347701E+02 -0.23146E+01
ROT: 23  -0.634106893411E+02 -0.63952E+01
ROT: 24  -0.689622875350E+02 -0.55516E+01
ROT: 25  -0.898768327407E+02 -0.20915E+02
ROT: 26  -0.921789160722E+02 -0.23021E+01
ROT: 27  -0.138507109638E+03 -0.46328E+02
ROT: 28  -0.115974758441E+03 0.22532E+02
ROT: 29  -0.188526563305E+03 -0.72552E+02
ROT: 30  -0.133868707171E+03 0.54658E+02
ROT: 31  -0.218603950700E+03 -0.84735E+02
ROT: 32  -0.152622313815E+03 0.65982E+02
ROT: 33  -0.240015029989E+03 -0.87393E+02
ROT: 34  -0.179808425486E+03 0.60207E+02
ROT: 35  -0.261996098606E+03 -0.82188E+02
ROT: 36  -0.220203531111E+03 0.41793E+02
ROT: 37  -0.286578722663E+03 -0.66375E+02
ROT: 38  -0.272691605552E+03 0.13887E+02
ROT: 39  -0.311970690985E+03 -0.39279E+02
ROT: 40  -0.335907858775E+03 -0.23937E+02
ROT: 41  -0.337884050714E+03 -0.19762E+01
ROT: 42  -0.404317184770E+03 -0.66433E+02
ROT: 43  -0.363117553748E+03 0.41200E+02
ROT: 44  -0.477037969015E+03 -0.11392E+03
ROT: 45  -0.385518765143E+03 0.91519E+02
ROT: 46  -0.553326005834E+03 -0.16781E+03
ROT: 47  -0.401148604754E+03 0.15218E+03
ROT: 48  -0.599093469971E+03 -0.19794E+03
ROT: 49  -0.397745653102E+03 0.20135E+03
ROT: 50  -0.622883066065E+03 -0.22514E+03
ROT: 51  -0.393616192438E+03 0.22927E+03
ROT: 52  -0.655399307621E+03 -0.26178E+03
ROT: 53  -0.396471468325E+03 0.25893E+03
ROT: 54  -0.688996546086E+03 -0.29253E+03
ROT: 55  -0.399069003444E+03 0.28993E+03
ROT: 56  -0.715882138807E+03 -0.31681E+03
ROT: 57  -0.396665085710E+03 0.31922E+03
ROT: 58  -0.723524187362E+03 -0.32686E+03
ROT: 59  -0.397350806055E+03 0.32617E+03
ROT: 60  -0.728584586946E+03 -0.33123E+03
gam= 0.382 g(H,U,f)=  0.124E-03 0.446E-01-0.763E-15 ort(H,U,f) = 0.202E-03 0.170E-03 0.101E-17
DMP: 2 -0.241889627180E+02 -0.19080E-03 -0.17943E-01  1152 0.447E-01 0.371E-03

在一步或者2步后就出现不收敛的情况，INCAR内容为
ENCUT=400
ISTART=1
ICHARG=11
ISMEAR = 0
SIGMA = 0.05
LREAL=.FALSE.
ISPIN = 2
EDIFF=1E-5
PREC=Accurate
GGA=PS
LORBIT = 11
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = D
TIME = 0.4

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