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feiyunxtsгæ (³õÈëÎÄ̳)
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¹ØÓÚsiesta¶¯Á¦Ñ§ÎÊÌâ
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ÓÃsiesta×öPbSe¶¯Á¦Ñ§£¬Ò»¸öPbSe·Ö×Ó×ÔÇ¢³¡ÊÕÁ²£¬µ«Èý¸öPbSe·Ö×ӾͲ»ÊÕÁ²£¬±¾È˸ÕÓÃsiesta£¬Íû¸÷λ¶à¶àÖ¸½Ì£¬ÏÂÃæÊÇÎÒµÄ.fdfÎļþ£º ********************************************************** # FDF file for pbse # General System descriptors SystemName pbse Molecular # Descriptive name of the system SystemLabel pbse # Short name for naming files NumberOfAtoms 6 # Number of atoms NumberOfSpecies 2 # Number of species %block Chemical_Species_Label 1 34 Se # Species index, atomic number, species label 2 82 Pb %endblock Chemical_Species_Label PAO.BasisType split %block PAO.Basis # Define Basis set Se 3 -0.739 # Label, l-shells, ionic net charge n=4 0 2 # n, l, Nzeta 5.801 3.944 1.000 1.000 n=4 1 2 # n, l, Nzeta 4.971 3.847 1.000 1.000 n=4 2 1 # n, l, Nzeta 4.888 1.000 Pb 3 1.263 # Label, l-shells, ionic net charge n=6 0 2 # n, l, Nzeta 5.992 3.944 1.000 1.000 n=6 1 2 # n, l, Nzeta 6.145 4.434 1.000 1.000 n=6 2 1 # n, l, Nzeta 3.505 1.000 %endblock PAO.Basis #%block kgrid_Monkhorst_Pack # 4 0 0 0.5 # 0 4 0 0.5 # 0 0 4 0.5 #%endblock kgrid_Monkhorst_Pack # Lattice, coordinates, k-sampling AtomicCoordinatesFormat Ang # Format for coordinates AtomicCoorFormatOut Ang %block AtomicCoordinatesAndAtomicSpecies 10.2779072 10.2779072 10.2779072 1 10.5864658 11.4565565 12.2545855 1 9.1235465 9.1258796 9.1254856 1 12.4458954 15.0215668 13.1256565 2 11.2779069 11.2779069 11.2779069 2 14.0213566 16.0214589 14.0213563 2 %endblock AtomicCoordinatesAndAtomicSpecies LatticeConstant 1.00 Ang #%block LatticeParameters # 4.330 4.330 4.330 60. 60. 60. #%endblock LatticeParameters %block LatticeVectors 20.000000 0.0000000 0.0000000 0.0000000 20.0000000 0.0000000 0.0000000 0.0000000 20.0000000 %endblock LatticeVectors kgrid_cutoff 7. Ang # DFT, Grid, SCF XC.functional GGA # Exchange-correlation functional type XC.authors PBE # Particular parametrization of xc func SpinPolarized .false. # Spin unpolarized calculation MeshCutoff 200. Ry # Equivalent planewave cutoff for the grid MaxSCFIterations 100 # Maximum number of SCF iterations per step DM.MixingWeight 0.3 # New DM amount for next SCF cycle DM.Tolerance 1.d-4 # Tolerance in maximum difference # between input and output DM DM.NumberPulay 3 # Number of SCF steps between pulay mixing # Eigenvalue problem: order-N or diagonalization SolutionMethod diagon # OrderN or Diagon ElectronicTemperature 5 K # Temp. for Fermi smearing # Molecular dynamics and relaxations # Output options WriteCoorInitial WriteCoorStep WriteForces WriteKpoints .false. WriteEigenvalues .false. WriteKbands .false. WriteBands .false. WriteMullikenPop 1 # Write Mulliken Population Analysis WriteMDhistory .false. WriteCoorXmol T # Options for saving/reading information PAO.EnergyShift 70 meV DM.UseSaveDM # Use DM Continuation files MD.UseSaveXV T # Use stored positions and velocities MD.UseSaveCG T # Use stored positions and velocities #SaveRho # Write valence pseudocharge at the mesh #SaveDeltaRho # Write RHOscf-RHOatm at the mesh #SaveElectrostaticPotential .false. # Write the total elect. pot. at the mesh #SaveTotalPotential T # Write the total pot. at the mesh #WriteSiestaDim T # Write minimum dim to siesta.h and stop #WriteDenchar # Write information for DENCHAR MD.TypeOfRun Verlet MD.NumVerletsteps 100 MD.InitialTimeStep 1 MD.FinalTimeStep 100 MD.LenghTimeStep 1.0 fs MD.InitialTemperature 2000 k MD.MaxForceTol 0.01 eV/Ang ***************************************************** »ù×éÊÇÎÒ×Ô¼ºÓÅ»¯µÄ£¬²»ÖªµÀÎÊÌâ³öÔÚÄØ£¬ËãÁù¸öÔ×ÓʱºòÄÜÁ¿¾ÍÔÚÌø¶¯ * Maximum dynamic memory allocated = 228 MB siesta: ============================== Begin MD step = 24 ============================== outcoor: Atomic coordinates (Ang): 10.45509635 10.05264256 10.21606736 1 1 Se 9.77621935 11.88324222 13.63281076 1 2 Se 9.09885123 8.96546340 8.91861146 1 3 Se 12.13358260 14.84222738 12.98919191 2 4 Pb 11.58034012 11.21672808 10.69083138 2 5 Pb 14.28159461 16.24783399 14.32300934 2 6 Pb outcell: Unit cell vectors (Ang): 20.000000 0.000000 0.000000 0.000000 20.000000 0.000000 0.000000 0.000000 20.000000 outcell: Cell vector modules (Ang) : 20.000000 20.000000 20.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 8000.0000 New_DM. Step: 24 Re-using DM from previous geometry... Extrapolating Density Matrix... siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -6523.1808 -6391.7257 -6391.7268 1.1943-16.9715 siesta: 2 -7863.2689 -6021.2781 -6021.2781 6.1972-20.0659 siesta: 3 -6597.3824 -6373.5952 -6373.5952 1.3095-16.8452 siesta: 4 -6482.1489 -6396.0876 -6396.0876 1.1505-15.8880 siesta: 5 -6596.1925 -6386.9402 -6386.9402 1.2520-14.5525 siesta: 6 -6449.5342 -6400.0936 -6400.0936 1.1046-15.7057 siesta: 7 -6424.9559 -6401.7500 -6401.7500 1.0285-16.8837 siesta: 8 -6580.8532 -6389.2100 -6389.2100 1.2667-18.5420 siesta: 9 -6474.3629 -6403.5998 -6403.5998 1.0870-16.6360 siesta: 10 -6466.1174 -6404.0260 -6404.0260 1.1922-15.8651 siesta: 11 -6507.7729 -6401.6928 -6401.6928 1.2916-14.7086 siesta: 12 -6469.5706 -6405.5066 -6405.5066 1.1486-16.5515 siesta: 13 -6476.4370 -6404.4300 -6404.4300 1.1787-17.3792 siesta: 14 -6468.3152 -6405.9718 -6405.9718 1.1180-12.6934 siesta: 15 -6519.2248 -6403.1768 -6403.1768 1.4044-16.2424 siesta: 16 -6462.8296 -6403.5238 -6403.5246 1.1140-16.4565 siesta: 17 -6478.9239 -6402.5692 -6402.5692 1.1963-16.6896 siesta: 18 -6439.7391 -6406.1912 -6406.1912 1.0734-15.2156 siesta: 19 -6473.5417 -6406.3545 -6406.3545 1.2866-16.1422 siesta: 20 -6522.9718 -6399.1185 -6399.1185 1.2962-18.5459 siesta: 21 -6460.8589 -6405.7340 -6405.7340 1.0877-15.3274 siesta: 22 -6455.9165 -6405.6944 -6405.6945 1.0786-16.2317 siesta: 23 -6497.9210 -6404.9917 -6404.9917 1.3688-18.0443 siesta: 24 -6476.2342 -6403.0544 -6403.0544 1.1666-18.0503 siesta: 25 -6469.0556 -6405.2461 -6405.2461 1.1241-14.1203 siesta: 26 -6467.9829 -6402.8779 -6402.8779 1.0799-17.5551 siesta: 27 -6503.3981 -6404.0033 -6404.0033 1.3338-16.7269 siesta: 28 -6455.8193 -6404.4824 -6404.4824 1.0965-16.0490 siesta: 29 -6453.5310 -6405.6983 -6405.6983 1.0559-13.3146 siesta: 30 -6453.8245 -6405.7218 -6405.7218 1.0749-16.6353 siesta: 31 -6513.7181 -6404.1251 -6404.1251 1.4187-17.4377 siesta: 32 -6485.6262 -6402.9036 -6402.9036 1.1824-16.8319 siesta: 33 -6456.4487 -6405.8565 -6405.8565 1.1169-13.1927 siesta: 34 -6462.6221 -6403.3116 -6403.3116 1.0731-17.0234 siesta: 35 -6513.9138 -6403.4287 -6403.4287 1.4265-16.8760 siesta: 36 -6474.7561 -6402.3595 -6402.3595 1.1073-15.8377 siesta: 37 -6446.4162 -6405.4064 -6405.4064 1.0896-13.3745 siesta: 38 -6463.4651 -6402.4831 -6402.4831 1.0702-16.7524 siesta: 39 -6527.8657 -6402.0344 -6402.0344 1.4349-16.5939 siesta: 40 -6471.9765 -6401.8044 -6401.8044 1.0886-15.5861 siesta: 41 -6438.6053 -6405.2816 -6405.2816 0.9995-13.7189 siesta: 42 -6469.4875 -6402.8409 -6402.8409 1.0736-17.5412 siesta: 43 -6511.9132 -6403.3302 -6403.3302 1.3803-16.6417 siesta: 44 -6468.3385 -6404.5087 -6404.5087 1.1351-15.9266 siesta: 45 -6447.1657 -6406.0478 -6406.0478 1.0506-13.4848 siesta: 46 -6455.7496 -6406.1575 -6406.1584 1.0790-16.4855 siesta: 47 -6493.7368 -6405.5682 -6405.5682 1.3878-17.4775 siesta: 48 -6512.6331 -6400.5700 -6400.5700 1.2325-18.0375 siesta: 49 -6472.9243 -6405.1503 -6405.1503 1.1450-13.6589 siesta: 50 -6456.5702 -6403.8601 -6403.8601 1.0581-17.6460 siesta: 51 -6492.7700 -6404.2691 -6404.2691 1.3668-16.9855 siesta: 52 -6475.8983 -6403.3928 -6403.3928 1.1065-15.2945 siesta: 53 -6433.1762 -6406.9014 -6406.9014 1.0824-14.9806 siesta: 54 -6561.1902 -6394.8041 -6394.8050 1.2308-17.6666 siesta: 55 -6471.7145 -6405.9974 -6405.9974 1.2885-15.7839 siesta: 56 -6437.6745 -6406.5006 -6406.5006 1.0698-16.9832 siesta: 57 -6502.4497 -6403.3326 -6403.3326 1.1403-15.5341 siesta: 58 -6455.0907 -6404.3636 -6404.3636 1.0735-16.3082 siesta: 59 -6453.4083 -6406.5751 -6406.5751 1.2735-16.5671 siesta: 60 -6449.5329 -6405.0184 -6405.0186 1.0602-15.6619 siesta: 61 -6497.4620 -6403.7463 -6403.7463 1.2255-14.1030 ************************************************************* ËãÒ»¸öPbSe·Ö×ӵĽá¹ûÈçÏ »ú×é¶¼Ò»Ñù ****siesta: ============================== Begin MD step = 1 ============================== outcoor: Atomic coordinates (Ang): 10.27790720 10.27790720 10.27790720 1 1 Se 11.27790690 11.27790690 11.27790690 2 2 Pb outcell: Unit cell vectors (Ang): 20.000000 0.000000 0.000000 0.000000 20.000000 0.000000 0.000000 0.000000 20.000000 outcell: Cell vector modules (Ang) : 20.000000 20.000000 20.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 8000.0000 New_DM. Step: 1 Initializing Density Matrix... InitMesh: MESH = 180 x 180 x 180 = 5832000 InitMesh: Mesh cutoff (required, used) = 200.000 223.865 Ry * Maximum dynamic memory allocated = 207 MB stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Eions = 1652.849803 siesta: Ena = 97.470241 siesta: Ekin = 121.233987 siesta: Enl = -9.321532 siesta: DEna = -0.000000 siesta: DUscf = 0.000000 siesta: DUext = 0.000000 siesta: Exc = -551.300261 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -2377.653320 siesta: Etot = -1994.767369 siesta: FreeEng = -1994.767369 siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -2377.6533 -1994.7674 -1994.7674 2.0247-47.0728 timer: Routine,Calls,Time,% = IterSCF 1 6.420 87.04 elaps: Routine,Calls,Wall,% = IterSCF 1 6.432 87.02 siesta: 2 -2485.2656 -2032.6617 -2032.6617 28.5395 -3.7215 siesta: 3 -2201.6240 -2080.6059 -2080.6059 1.6440-28.0872 siesta: 4 -2266.1698 -2104.1888 -2104.1888 3.3302 -5.3165 siesta: 5 -2165.6644 -2109.7116 -2109.7116 0.8744-17.6820 siesta: 6 -2163.7805 -2123.9590 -2123.9602 0.7239-17.7512 siesta: 7 -2162.0157 -2147.1562 -2147.1574 0.5897-15.0849 siesta: 8 -2161.9164 -2156.7185 -2156.7197 0.4753-14.5905 siesta: 9 -2161.9324 -2157.3961 -2157.3961 0.4748-14.8787 siesta: 10 -2162.0008 -2166.7425 -2166.7425 0.4204-13.7599 siesta: 11 -2161.9813 -2165.4353 -2165.4355 0.4488-14.5985 siesta: 12 -2161.9161 -2165.3212 -2165.3212 0.3737-14.3286 siesta: 13 -2161.9214 -2164.6483 -2164.6488 0.4396-14.5059 siesta: 14 -2161.9104 -2164.0639 -2164.0640 0.4320-14.5033 siesta: 15 -2161.9026 -2164.0083 -2164.0083 0.2417-14.3379 siesta: 16 -2161.9235 -2162.8467 -2162.8476 0.4426-14.7411 siesta: 17 -2161.8971 -2163.0768 -2163.0768 0.1824-14.4467 siesta: 18 -2161.8964 -2163.0211 -2163.0222 0.0538-14.4973 siesta: 19 -2161.8961 -2162.7034 -2162.7046 0.1485-14.5239 siesta: 20 -2161.8958 -2162.6412 -2162.6423 0.0198-14.5016 siesta: 21 -2161.8957 -2162.4806 -2162.4818 0.0815-14.5302 siesta: 22 -2161.8956 -2162.4089 -2162.4101 0.0174-14.5387 siesta: 23 -2161.8956 -2162.2558 -2162.2570 0.0565-14.5388 siesta: 24 -2161.8956 -2162.2598 -2162.2610 0.0179-14.5392 siesta: 25 -2161.8956 -2162.1675 -2162.1687 0.0315-14.5505 siesta: 26 -2161.8956 -2162.1417 -2162.1429 0.0101-14.5529 siesta: 27 -2161.8956 -2162.0694 -2162.0706 0.0213-14.5539 siesta: 28 -2161.8956 -2162.0718 -2162.0730 0.0109-14.5539 siesta: 29 -2161.8956 -2162.0235 -2162.0247 0.0113-14.5588 siesta: 30 -2161.8956 -2162.0137 -2162.0149 0.0083-14.5594 siesta: 31 -2161.8956 -2161.9795 -2161.9807 0.0070-14.5602 siesta: 32 -2161.8956 -2161.9807 -2161.9819 0.0094-14.5602 siesta: 33 -2161.8956 -2161.9567 -2161.9579 0.0053-14.5622 siesta: 34 -2161.8956 -2161.9519 -2161.9531 0.0047-14.5624 siesta: 35 -2161.8956 -2161.9364 -2161.9376 0.0029-14.5629 siesta: 36 -2161.8956 -2161.9361 -2161.9373 0.0063-14.5629 siesta: 37 -2161.8957 -2161.9250 -2161.9262 0.0021-14.5637 siesta: 38 -2161.8957 -2161.9224 -2161.9236 0.0033-14.5638 siesta: 39 -2161.8957 -2161.9154 -2161.9166 0.0012-14.5640 siesta: 40 -2161.8957 -2161.9146 -2161.9158 0.0049-14.5641 siesta: 41 -2161.8957 -2161.9098 -2161.9110 0.0011-14.5644 siesta: 42 -2161.8957 -2161.9083 -2161.9095 0.0018-14.5644 siesta: 43 -2161.8957 -2161.9052 -2161.9064 0.0006-14.5645 siesta: 44 -2161.8957 -2161.9041 -2161.9053 0.0028-14.5646 siesta: 45 -2161.8957 -2161.9025 -2161.9037 0.0005-14.5647 siesta: 46 -2161.8957 -2161.9017 -2161.9029 0.0011-14.5647 siesta: 47 -2161.8957 -2161.9003 -2161.9015 0.0003-14.5648 siesta: 48 -2161.8957 -2161.8995 -2161.9007 0.0012-14.5648 siesta: 49 -2161.8957 -2161.8989 -2161.9001 0.0002-14.5648 siesta: 50 -2161.8957 -2161.8985 -2161.8997 0.0006-14.5649 siesta: 51 -2161.8957 -2161.8979 -2161.8991 0.0002-14.5649 siesta: 52 -2161.8957 -2161.8974 -2161.8986 0.0006-14.5649 siesta: 53 -2161.8957 -2161.8972 -2161.8984 0.0001-14.5649 siesta: 54 -2161.8957 -2161.8970 -2161.8981 0.0003-14.5649 siesta: 55 -2161.8957 -2161.8967 -2161.8979 0.0001-14.5649 siesta: 56 -2161.8957 -2161.8965 -2161.8977 0.0002-14.5649 siesta: 57 -2161.8957 -2161.8964 -2161.8976 0.0001-14.5649 siesta: 58 -2161.8957 -2161.8963 -2161.8975 0.0001-14.5649 siesta: E_KS(eV) = -2161.8961 siesta: E_KS - E_eggbox = -2161.8961 siesta: Atomic forces (eV/Ang): 1 8.665684 8.665684 8.665684 2 -8.663728 -8.663726 -8.663729 ---------------------------------------- Tot 0.001955 0.001958 0.001955 ---------------------------------------- Max 8.665684 Res 8.664706 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 8.665684 constrained Stress-tensor-Voigt (kbar): 1.72 1.67 1.74 1.78 1.75 1.72 (Free)E + p*V (eV/cell) -2170.4341 Target enthalpy (eV/cell) -2161.8973 siesta: Stress tensor (static) (eV/Ang**3): 0.001088 0.001081 0.001081 0.001081 0.001088 0.001081 0.001081 0.001081 0.001088 siesta: Pressure (static): -1.74395318 kBar siesta: Stress tensor (total) (eV/Ang**3): 0.001073 0.001108 0.001075 0.001108 0.001043 0.001092 0.001075 0.001092 0.001086 siesta: Pressure (total): -1.70968682 kBar mulliken: Atomic and Orbital Populations: Species: Se Atom Qatom Qorb 4s 4s 4py 4pz 4px 4py 4pz 4px 4dxy 4dyz 4dz2 4dxz 4dx2-y2 1 3.627 1.085 0.768 0.299 0.299 0.299 0.276 0.276 0.276 0.007 0.007 0.014 0.007 0.014 Species: Pb Atom Qatom Qorb 6s 6s 6py 6pz 6px 6py 6pz 6px 6dxy 6dyz 6dz2 6dxz 6dx2-y2 2 6.373 0.032 -0.008 -0.005 -0.005 -0.005 0.015 0.015 0.015 1.213 1.213 1.339 1.213 1.339 mulliken: Qtot = 10.000 siesta: Temp_ion = 2000.000 K ********************************************************* ±¾ÈËÐÂÊÖ½ð±Ò²»¶à Íû¸÷λ¼ûÁ |
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gzqdyouxia(½ð±Ò+2): ллÏêϸָµ¼ 2011-05-20 15:53:13
gzqdyouxia(½ð±Ò+2): ллÏêϸָµ¼ 2011-05-20 15:53:13
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