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体性质优化时log文件没提示达到精度，但result文件给出结果谢恩么回事
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OUTCAR文件 300 76.2049 0.00000 301 77.1293 0.00000 302 77.1294 0.00000 303 77.5416 0.00000 304 77.5442 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 9.804 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.000 -0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -3.843 0.000 0.000 0.000 0.000 0.000 -0.004 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -3.844 0.000 0.000 0.000 0.000 0.000 -0.004 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -3.843 0.000 0.000 0.000 0.000 0.000 -0.004 0.000 0.000 0.000 0.000 0.000 -0.004 0.000 0.000 0.000 0.000 0.000 -0.837 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.004 0.000 0.000 0.000 0.000 0.000 -0.837 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.004 0.000 0.000 0.000 0.000 0.000 -0.837 0.000 total augmentation occupancy for first ion, spin component: 1 1.595 -0.751 -0.001 0.015 -0.007 0.000 0.003 -0.001 -0.751 0.387 0.000 -0.004 -0.002 0.000 -0.001 0.000 -0.001 0.000 1.087 -0.003 -0.017 0.118 0.000 0.002 0.015 -0.004 -0.003 0.972 -0.047 0.000 0.117 -0.005 -0.007 -0.002 -0.017 -0.047 0.938 0.002 -0.005 0.125 0.000 0.000 0.118 0.000 0.002 0.013 0.000 0.001 0.003 -0.001 0.000 0.117 -0.005 0.000 0.015 0.000 -0.001 0.000 0.002 -0.005 0.125 0.001 0.000 0.017 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- CHARGE: VPU time 8.60: CPU time 8.68 FORLOC: VPU time 0.01: CPU time 0.01 FORNL : VPU time 48.01: CPU time 48.00 STRESS: VPU time 166.24: CPU time 166.40 FORCOR: VPU time 0.06: CPU time 0.06 FORHAR: VPU time 0.02: CPU time 0.02 MIXING: VPU time 0.00: CPU time 0.00 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -99.743403 eV energy without entropy= -99.744259 energy(sigma->0) = -99.743688 FORCE on cell =-STRESS in cart. coord. units (eV/reduce length): Direction X Y Z XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 183.02 183.02 183.02 Ewald -156.49 -156.49 -920.69 0.00 0.00 0.00 Hartree 375.27 375.27 -311.99 0.00 0.00 0.00 E(xc) -171.80 -171.80 -171.62 0.00 0.00 0.00 Local -712.43 -712.43 738.42 0.00 0.00 0.00 n-local 17.19 22.97 24.52 -2.67 -0.03 0.02 augment 33.30 33.30 32.22 0.00 0.00 0.00 Kinetic 434.91 426.82 427.98 0.65 0.07 0.04 ------------------------------------------------------------------------------------- Total 1.82 1.82 1.87 0.00 0.00 0.00 in kB 19.22 19.22 19.72 0.00 0.00 0.00 external pressure = 19.39 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 850.00 volume of cell : 151.76 direct lattice vectors reciprocal lattice vectors 2.661296066 -1.536500000 0.000000000 0.375756765 0.000000000 0.000000000 0.000000000 3.073000000 0.000000000 0.187878382 0.325414904 0.000000000 0.000000000 0.000000000 18.557000000 0.000000000 0.000000000 0.053888021 length of vectors 3.073000000 3.073000000 18.557000000 0.375756765 0.375756765 0.053888021 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.152E-07 -.263E-07 -.821E+02 -.224E-11 0.389E-11 0.825E+02 0.208E-16 0.208E-16 -.285E+00 0.314E-10 -.544E-10 0.335E-02 -.152E-07 0.263E-07 -.821E+02 0.224E-11 -.389E-11 0.825E+02 -.278E-16 0.000E+00 -.285E+00 -.314E-10 0.545E-10 0.335E-02 -.152E-07 0.263E-07 0.821E+02 0.224E-11 -.389E-11 -.825E+02 -.208E-16 -.104E-16 0.285E+00 -.314E-10 0.545E-10 -.335E-02 0.152E-07 -.263E-07 0.821E+02 -.224E-11 0.389E-11 -.825E+02 0.278E-16 -.208E-16 0.285E+00 0.314E-10 -.544E-10 -.335E-02 0.246E-06 -.425E-06 -.200E-13 -.102E-12 0.167E-12 -.213E-13 0.139E-16 0.191E-16 0.325E-18 0.909E-12 -.157E-11 -.581E-13 -.246E-06 0.425E-06 -.556E-13 0.106E-12 -.167E-12 0.142E-13 -.694E-17 -.191E-16 0.119E-17 -.909E-12 0.157E-11 -.323E-13 -.269E-14 0.730E-14 0.456E-13 0.924E-14 0.364E-15 0.213E-13 0.000E+00 0.000E+00 0.000E+00 -.103E-14 -.414E-15 0.212E-12 -.837E-15 -.550E-14 -.495E-13 0.924E-14 0.364E-15 0.000E+00 0.000E+00 0.000E+00 0.000E+00 -.122E-14 -.540E-15 -.438E-13 -.239E-06 0.413E-06 -.157E+03 0.171E-11 -.295E-11 0.156E+03 0.000E+00 0.139E-16 0.870E+00 0.412E-10 -.713E-10 0.230E-02 0.239E-06 -.413E-06 -.157E+03 -.171E-11 0.295E-11 0.156E+03 0.278E-16 -.139E-16 0.870E+00 -.412E-10 0.713E-10 0.230E-02 0.239E-06 -.413E-06 0.157E+03 -.171E-11 0.295E-11 -.156E+03 0.000E+00 -.278E-16 -.870E+00 -.412E-10 0.713E-10 -.230E-02 -.239E-06 0.413E-06 0.157E+03 0.171E-11 -.295E-11 -.156E+03 0.278E-16 0.167E-15 -.870E+00 0.412E-10 -.713E-10 -.230E-02 ----------------------------------------------------------------------------------------------- 0.341E-13 0.232E-12 -.492E-12 0.152E-13 -.303E-14 0.853E-13 0.625E-16 0.128E-15 0.000E+00 0.117E-13 0.759E-14 0.204E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.88710 1.53650 1.28229 0.000000 0.000000 0.116874 1.77420 0.00000 10.56079 0.000000 0.000000 0.116874 1.77420 0.00000 17.27471 0.000000 0.000000 -0.116874 0.88710 1.53650 7.99621 0.000000 0.000000 -0.116874 0.00000 0.00000 4.63925 0.000000 0.000000 0.000000 0.00000 0.00000 13.91775 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 0.00000 0.00000 9.27850 0.000000 0.000000 0.000000 1.77420 0.00000 2.36787 0.000000 0.000000 -0.023658 0.88710 1.53650 11.64637 0.000000 0.000000 -0.023658 0.88710 1.53650 16.18913 0.000000 0.000000 0.023658 1.77420 0.00000 6.91063 0.000000 0.000000 0.023658 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- mean value of Nose-termostat <S>: 1.000 mean value of <T> : 0.000 mean temperature <T/S>/<1/S> : 0.000 LOOP+: VPU time 8231.93: CPU time 8238.35 General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 8424.222 User time (sec): 8139.565 System time (sec): 284.658 Elapsed time (sec): 8431.840 Maximum memory used (kb): 0. Average memory used (kb): 0. Minor page faults: 118295320 Major page faults: 14 Voluntary context switches: 649 log文件 running on 16 nodes distr: one band on 1 nodes, 16 groups vasp.4.6.35 3Apr08 complex POSCAR found : 3 types and 12 ions WARNING: PSMAXN for non-local potential too small LDA part: xc-table for Ceperly-Alder, standard interpolation POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... 1 reading WAVECAR entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.284040400047E+03 0.28404E+03 -0.12447E+04114240 0.201E+02 DAV: 2 -0.812208301672E+02 -0.36526E+03 -0.30132E+03111280 0.721E+01 DAV: 3 -0.126408732725E+03 -0.45188E+02 -0.42244E+02136272 0.245E+01 DAV: 4 -0.127116502773E+03 -0.70777E+00 -0.70545E+00130064 0.287E+00 DAV: 5 -0.127116846640E+03 -0.34387E-03 -0.34384E-03128176 0.551E-02 0.272E+01 DAV: 6 -0.102718536678E+03 0.24398E+02 -0.10994E+01140320 0.773E+00 0.102E+01 DAV: 7 -0.100724088132E+03 0.19944E+01 -0.38557E+00123008 0.308E+00 0.561E+00 DAV: 8 -0.999984132837E+02 0.72567E+00 -0.16955E+00130480 0.137E+00 0.313E+00 DAV: 9 -0.998904616799E+02 0.10795E+00 -0.15817E-01133312 0.107E+00 0.223E+00 DAV: 10 -0.997462325206E+02 0.14423E+00 -0.77116E-02121904 0.574E-01 0.300E-01 DAV: 11 -0.997435857260E+02 0.26468E-02 -0.44423E-03128864 0.111E-01 0.138E-01 DAV: 12 -0.997434861351E+02 0.99591E-04 -0.93766E-04120112 0.458E-02 0.492E-02 DAV: 13 -0.997434093543E+02 0.76781E-04 -0.57131E-05121360 0.133E-02 0.516E-03 DAV: 14 -0.997434025197E+02 0.68346E-05 -0.59341E-06122064 0.211E-03 1 F= -.99743403E+02 E0= -.99743688E+02 d E =0.856887E-03 INCAR文件 LWAVE=.FALSE. LCHARG=.FALSE. ISTART=0 ICHARG=2 IALGO=38 PREC=High LPLANE = .TRUE. NPAR = 16 LSCALU = .FALSE. NSIM = 4 #ISPIN=2 ENCUT=$i ISMEAR=1 SIGMA=0.2 EDIFF=1E-5 EDIFFG=-0.005 NBANDS=300 ISIF=2 ! |
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