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郭芳8888金蟲 (正式寫手)
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[求助]
VSAP計(jì)算中出現(xiàn)這個(gè)提示是什么問題啊，求高手 已有2人參與
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running on 4 nodes distr: one band on 4 nodes, 1 groups vasp.4.6.36 17Feb09 complex POSCAR found : 2 types and 16 ions LDA part: xc-table for Ceperly-Alder, Vosko type interpolation para-ferro ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Full k-point grid generated | | Inversion symmetry is not applied | | | ----------------------------------------------------------------------------- WARNING: stress and forces are not correct POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... 1 reading WAVECAR charge-density read from file: FePt magnetization density read from file 1 entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.120370466258E+04 0.12037E+04 -0.18002E+04****** 0.223E+02 DAV: 2 -0.265987527721E+01 -0.12064E+04 -0.11437E+04****** 0.205E+02 DAV: 3 -0.106976558636E+03 -0.10432E+03 -0.86964E+02****** 0.587E+01 DAV: 4 -0.113317149720E+03 -0.63406E+01 -0.60954E+01****** 0.152E+01 DAV: 5 -0.113500973539E+03 -0.18382E+00 -0.18336E+00****** 0.224E+00 DAV: 6 -0.113508621144E+03 -0.76476E-02 -0.76448E-02****** 0.438E-01 DAV: 7 -0.113508858557E+03 -0.23741E-03 -0.23736E-03****** 0.765E-02 DAV: 8 -0.113508869363E+03 -0.10806E-04 -0.10803E-04789194 0.166E-02 1 F= -.11350887E+03 E0= -.11350887E+03 d E =0.000000E+00 mag= 0.0000 0.0000 17.4810 |
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郭芳8888
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System = FePt NPAR = 1 VOSKOWN = 1 ISPIN = 2 spin: 1 paramegnetic; 2 spin polarized ISTART = 0 read WAVECAR: 0-no; 1-yes constant energy cutoff; 2-yes constant basis [default: 1-if WAVECAR exists, 0-else] ICHARG = 11 initial charge density: 0-calc from initial wave functions; 1-from CHGCAR; 2-from atomic charges; +10 non-self-consistent #[default: 2-if ISTART=0, 0-else] LWAVE = .FALSE. print out WAVECAR (huge!) [default: .TRUE.] LCHARG = .FALSE. print out CHGCAR (large, but required to restart) [default: .TRUE.] LSORBIT = .TRUE. SAXIX = 1 0 0 LMAXMIX = 4 NBANDS = 194 GGA_COMPAT = .FALSE. # NBANDS = 60 number of bands included (p105) [default: # NELECT/2+NIONS/2] # ENCUT= 800 PREC = Accurate precision of calc: Normal, Accurate MAGMOM = 0 0 3 0 0 3 0 0 3 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 # initial atom magnetic moment [default: NIONS] RWIGS = 1.111 1.226 # FCC: 0.390796318028403*a (A) atomic radii for each species; to calc local partial DOS (e.g. 4/3*Pi*R_3=a_3/4, R=a*0.5*(1.5/Pi)_1/3 for FCC, look for small overlap or covalent radius, look for Sum of V_shells=V_unit_cell) Electronic diagonalization: # IALGO = 48 algorithm: 5-8 conjugate gradient (8->38), 44-48 residual minimization [default: 38] 48-large system # LDIAG = .TRUE. sub-space diagonalisation [default: .TRUE.] # LREAL = Auto real-space projection: .FALSE.-in reciprocal; On-in real; Auto for big (>20 atoms) systems [default: .FALSE.] ISMEAR = -5 smearing: 1-OK,2 Methfessel-Paxton for metals+relax; 0 Gaussian (semicond+insulat with big unit cell); -1 Fermi; -2 read from WAVCAR; -4 tetrahedron; -5-OK tetrahedron with corrections (Bill Butler; acc. for E,DOS in metals+NO-relax; semicond+insulat) [default: 1] # NELM = 100 max number of electr self-consist steps [default: 60] # NELMIN = 2 min number of electr self-consist steps [default: 2] # NELMDL = -12 number of electr non-self-consist steps at the begining [default: -5 if # ISTART=0, INIWAV=1, IALGO=8 -12 if # ISTART=0, INIWAV=1, IALGO=48 0 else] Parameters related to DOS: NEDOS = 901 number of gridpoints for DOS EMIN = -5.0 min energy [eV] for DOS calc EMAX = 10.0 max energy [eV] for DOS calc --------------------------------------------------------------------------------------- Ionic Relaxation (pp. 13,57,93,111; result is in CONTCAR) --------------------------------------------------------------------------------------- NSW = 0 number of ionic steps (0-default; 10-OK) IBRION = -1 ionic relax: (-1)-no ionic steps; 0-MD; 1-quasi-Newton; 2-conjugate gradient-OK; 3-damped MD; 5-Hessian? [default: (-1)-if # NSW=0,1; 0-else] ISIF = 0 stress tensor: 0-no +relax ions 1-trace+relax ions 2-yes +relax ions -OK 3-yes +relax ions shape volume-OK 4-yes +relax ions shape 5-yes +relax shape 6-yes +relax shape volume 7-yes +relax volume [default: 0-if # IBRION=0 (MD); 2-else] # ENMAX = 550 plane wave cut off [default: see POTCAR; 550 for acc. relax] # EDIFF = 1e-7 error in total energy [default: 1e-4; 1e-7 for acc. relax] # POTIM = 0.1 reduce first trial step in the direction of force at relax [default: 1.0] # EDIFFG = -0.1e-2 condition to stop relax: # >0-if dE<EDIFFG; <0-if dFirce<Abs(EDIFFG)-OK; # 0-stop after NSW steps # [default: EDIFF*10] # IWAVPR = 1 Extrapol. wave f. at relax: 0-no; 1-simple; 2-of 2nd order; 3-mixter not recommended #[default-OK: 2-if IBRION=0; 1-if IBRION=1,2; 0-else] # INIWAV = 1 initial wave functions: 0-jelium; 1-random-OK #[default: 1] ISYM = 0 symmetry: 0-no; 1-yes; 2-yes memory conserving LPETIM = F write-flag & timer: # SIGMA = 0.2 broadening width [eV] 0.2 for metals [default: 0.2] Amrit: 0.1 |
7樓2014-04-18 18:02:44
mywai520
鐵桿木蟲 (著名寫手)
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【答案】應(yīng)助回帖
★ ★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
郭芳8888: 金幣+5, ★★★★★最佳答案, 謝謝大神 2014-04-22 08:30:33
感謝參與，應(yīng)助指數(shù) +1
郭芳8888: 金幣+5, ★★★★★最佳答案, 謝謝大神 2014-04-22 08:30:33
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你非自洽計(jì)算的參數(shù)跟自洽計(jì)算不同：具體看以下英文說明： if the k-mesh is changed, the old charge density is of course not a self-consistent solution with respect to the new mesh, therefore the stress and forces are not necessarily correct if the run is not converged to self-consistency itself. also, the read k-points from WAVECAR (and the respective wavefunction coefficients) may differ from the newly generated k-mesh (and hence be inconsistent) |
2樓2014-04-17 19:36:08
3樓2014-04-18 08:00:18
郭芳8888
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4樓2014-04-18 16:48:49
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