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jinbiandou铁杆木虫 (正式写手)
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[求助]
ZnO的ecut测试有问题，请帮忙指点一下，谢谢！
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大家好，有一问题想大家请教。我现在用abinit6.4.3(windows版)做ZnO的ecut测试，输入文件如下，运行后很快结束（不到1分钟），输出一个OUT文件， 如果您对这方面了解，请您指点一下，非常感谢！！ 输入文件： # Crystalline ZnO ndtset 40 ecut: 40.0 ecut+ 2 #Definition of the unit cell acell 6.2038 6.2038 10.0119 angdeg 90 90 120 spgroup 186 brvltt -1 #Definition of the atom types ntypat 2 znucl 8 30 #Definition of the atoms natom 2 typat 1 1 xred 0.3333333333333333 0.6666666666666667 0.3824999928474427 0.3333333333333333 0.6666666666666667 0.000000000000000 #Definition of the k-point grid kptopt 1 ngkpt 6 6 6 nshiftk 1 shiftk 0.0 0.0 0.5 #Definition of the SCF procedure ecut 80.0 iscf 5 toldfe 1.0d-10 diemac 12.0 nstep 60 输出文件： DATASET 40 : space group P6_3 m c (#186); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need for DATASET 40. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1 P mgfft = 100 mkmem = 21 mpssoang= 4 mpw = 20464 mqgrid = 3001 natom = 2 nfft = 409600 nkpt = 21 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 190.187 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 85.248 Mbytes ; DEN or POT disk file : 3.127 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 6.2038000000E+00 6.2038000000E+00 1.0011900000E+01 Bohr amu 6.53900000E+01 1.59994000E+01 diemac 1.20000000E+01 ecut1 4.00000000E+01 Hartree ecut2 4.20000000E+01 Hartree ecut3 4.40000000E+01 Hartree ecut4 4.60000000E+01 Hartree ecut5 4.80000000E+01 Hartree ecut6 5.00000000E+01 Hartree ecut7 5.20000000E+01 Hartree ecut8 5.40000000E+01 Hartree ecut9 5.60000000E+01 Hartree ecut10 5.80000000E+01 Hartree ecut11 6.00000000E+01 Hartree ecut12 6.20000000E+01 Hartree ecut13 6.40000000E+01 Hartree ecut14 6.60000000E+01 Hartree ecut15 6.80000000E+01 Hartree ecut16 7.00000000E+01 Hartree ecut17 7.20000000E+01 Hartree ecut18 7.40000000E+01 Hartree ecut19 7.60000000E+01 Hartree ecut20 7.80000000E+01 Hartree ecut21 8.00000000E+01 Hartree ecut22 8.20000000E+01 Hartree ecut23 8.40000000E+01 Hartree ecut24 8.60000000E+01 Hartree ecut25 8.80000000E+01 Hartree ecut26 9.00000000E+01 Hartree ecut27 9.20000000E+01 Hartree ecut28 9.40000000E+01 Hartree ecut29 9.60000000E+01 Hartree ecut30 9.80000000E+01 Hartree ecut31 1.00000000E+02 Hartree ecut32 1.02000000E+02 Hartree ecut33 1.04000000E+02 Hartree ecut34 1.06000000E+02 Hartree ecut35 1.08000000E+02 Hartree ecut36 1.10000000E+02 Hartree ecut37 1.12000000E+02 Hartree ecut38 1.14000000E+02 Hartree ecut39 1.16000000E+02 Hartree ecut40 1.18000000E+02 Hartree iscf 5 ixc 7 jdtset 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 kpt 0.00000000E+00 0.00000000E+00 8.33333333E-02 1.66666667E-01 0.00000000E+00 8.33333333E-02 3.33333333E-01 0.00000000E+00 8.33333333E-02 5.00000000E-01 0.00000000E+00 8.33333333E-02 1.66666667E-01 1.66666667E-01 8.33333333E-02 3.33333333E-01 1.66666667E-01 8.33333333E-02 3.33333333E-01 3.33333333E-01 8.33333333E-02 0.00000000E+00 0.00000000E+00 2.50000000E-01 1.66666667E-01 0.00000000E+00 2.50000000E-01 3.33333333E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 1.66666667E-01 1.66666667E-01 2.50000000E-01 3.33333333E-01 1.66666667E-01 2.50000000E-01 3.33333333E-01 3.33333333E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 4.16666667E-01 1.66666667E-01 0.00000000E+00 4.16666667E-01 3.33333333E-01 0.00000000E+00 4.16666667E-01 5.00000000E-01 0.00000000E+00 4.16666667E-01 1.66666667E-01 1.66666667E-01 4.16666667E-01 3.33333333E-01 1.66666667E-01 4.16666667E-01 3.33333333E-01 3.33333333E-01 4.16666667E-01 kptrlen 3.72228000E+01 kptrlatt 6 0 0 0 6 0 0 0 6 mixalch 1.00000000E+00 P mkmem 21 natom 2 nband 13 ndtset 40 ngfft1 36 36 60 ngfft2 40 40 60 ngfft3 40 40 60 ngfft4 40 40 64 ngfft5 40 40 64 ngfft6 40 40 64 ngfft7 45 45 72 ngfft8 45 45 72 ngfft9 45 45 72 ngfft10 45 45 72 ngfft11 45 45 72 ngfft12 45 45 72 ngfft13 48 48 75 ngfft14 48 48 75 ngfft15 48 48 80 ngfft16 48 48 80 ngfft17 48 48 80 ngfft18 50 50 80 ngfft19 50 50 80 ngfft20 50 50 80 ngfft21 50 50 90 ngfft22 54 54 90 ngfft23 54 54 90 ngfft24 54 54 90 ngfft25 54 54 90 ngfft26 54 54 90 ngfft27 54 54 90 ngfft28 60 60 90 ngfft29 60 60 90 ngfft30 60 60 90 ngfft31 60 60 96 ngfft32 60 60 96 ngfft33 60 60 96 ngfft34 60 60 96 ngfft35 60 60 96 ngfft36 60 60 96 ngfft37 60 60 96 ngfft38 60 60 100 ngfft39 64 64 100 ngfft40 64 64 100 nkpt 21 nstep 60 nsym 12 ntypalch 1 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -5.0000000000E-01 8.6602540378E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01 spgroup 186 symrel 1 0 0 0 1 0 0 0 1 1 1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 1 -1 -1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 toldfe 1.00000000E-10 Hartree typat 1 1 wtk 0.00926 0.05556 0.05556 0.02778 0.05556 0.11111 0.01852 0.00926 0.05556 0.05556 0.02778 0.05556 0.11111 0.01852 0.00926 0.05556 0.05556 0.02778 0.05556 0.11111 0.01852 xangst 0.0000000000E+00 1.8953887220E+00 0.0000000000E+00 3.5908992753E-16 1.8953887220E+00 2.0265114673E+00 xcart 0.0000000000E+00 3.5817656000E+00 0.0000000000E+00 6.7858162011E-16 3.5817656000E+00 3.8295516784E+00 xred 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00 3.3333333333E-01 6.6666666667E-01 3.8249999285E-01 ziontypat 1.20000000E+01 6.00000000E+00 znucl 30.00000 8.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. chkinp: Checking input parameters for consistency, jdtset= 5. chkinp: Checking input parameters for consistency, jdtset= 6. chkinp: Checking input parameters for consistency, jdtset= 7. chkinp: Checking input parameters for consistency, jdtset= 8. chkinp: Checking input parameters for consistency, jdtset= 9. chkinp: Checking input parameters for consistency, jdtset=10. chkinp: Checking input parameters for consistency, jdtset=11. chkinp: Checking input parameters for consistency, jdtset=12. chkinp: Checking input parameters for consistency, jdtset=13. chkinp: Checking input parameters for consistency, jdtset=14. chkinp: Checking input parameters for consistency, jdtset=15. chkinp: Checking input parameters for consistency, jdtset=16. chkinp: Checking input parameters for consistency, jdtset=17. chkinp: Checking input parameters for consistency, jdtset=18. chkinp: Checking input parameters for consistency, jdtset=19. chkinp: Checking input parameters for consistency, jdtset=20. chkinp: Checking input parameters for consistency, jdtset=21. chkinp: Checking input parameters for consistency, jdtset=22. chkinp: Checking input parameters for consistency, jdtset=23. chkinp: Checking input parameters for consistency, jdtset=24. chkinp: Checking input parameters for consistency, jdtset=25. chkinp: Checking input parameters for consistency, jdtset=26. chkinp: Checking input parameters for consistency, jdtset=27. chkinp: Checking input parameters for consistency, jdtset=28. chkinp: Checking input parameters for consistency, jdtset=29. chkinp: Checking input parameters for consistency, jdtset=30. chkinp: Checking input parameters for consistency, jdtset=31. chkinp: Checking input parameters for consistency, jdtset=32. chkinp: Checking input parameters for consistency, jdtset=33. chkinp: Checking input parameters for consistency, jdtset=34. chkinp: Checking input parameters for consistency, jdtset=35. chkinp: Checking input parameters for consistency, jdtset=36. chkinp: Checking input parameters for consistency, jdtset=37. chkinp: Checking input parameters for consistency, jdtset=38. chkinp: Checking input parameters for consistency, jdtset=39. chkinp: Checking input parameters for consistency, jdtset=40. ================================================================================ == DATASET 1 ================================================================== Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 6.2038000 0.0000000 0.0000000 G(1)= 0.1611915 0.0930640 0.0000000 R(2)= -3.1019000 5.3726484 0.0000000 G(2)= 0.0000000 0.1861279 0.0000000 R(3)= 0.0000000 0.0000000 10.0119000 G(3)= 0.0000000 0.0000000 0.0998811 Unit cell volume ucvol= 3.3370500E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 60 ecut(hartree)= 40.000 => boxcut(ratio)= 2.03821 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is D:\璁＄畻鐗╃?哱Ab-initio\abinit-6.4.3\abinit-6.4.3\bin\30-Zn.LDA.fhi - pspatm: opening atomic psp file D:\璁＄畻鐗╃?哱Ab-initio\abinit-6.4.3\abinit-6.4.3\bin\30-Zn.LDA.fhi zinc, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 0 local 30.00000 12.00000 11001 znucl, zion, pspdat 6 7 3 0 527 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.024700 amesh (Hamman grid) pspatm: epsatm= 53.82544930 --- l ekb(1:nproj) --> 1 2.222512 2 -11.189586 3 -1.177448 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is D:\璁＄畻鐗╃?哱Ab-initio\abinit-6.4.3\abinit-6.4.3\bin\08-O.LDA.fhi - pspatm: opening atomic psp file D:\璁＄畻鐗╃?哱Ab-initio\abinit-6.4.3\abinit-6.4.3\bin\08-O.LDA.fhi oxygen, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local 8.00000 6.00000 21003 znucl, zion, pspdat 6 7 3 2 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.024700 amesh (Hamman grid) pspatm: epsatm= 3.67996594 --- l ekb(1:nproj) --> 0 2.914750 1 -2.952330 3 -3.448613 pspatm: atomic psp has been read and splines computed 2.58362157E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 13 bands with npw= 4025 for ikpt= 1 by node 0 P newkpt: treating 13 bands with npw= 4017 for ikpt= 2 by node 0 P newkpt: treating 13 bands with npw= 4035 for ikpt= 3 by node 0 P newkpt: treating 13 bands with npw= 4030 for ikpt= 4 by node 0 P newkpt: treating 13 bands with npw= 4030 for ikpt= 5 by node 0 P newkpt: treating 13 bands with npw= 4034 for ikpt= 6 by node 0 P newkpt: treating 13 bands with npw= 4026 for ikpt= 7 by node 0 P newkpt: treating 13 bands with npw= 4031 for ikpt= 8 by node 0 P newkpt: treating 13 bands with npw= 4017 for ikpt= 9 by node 0 P newkpt: treating 13 bands with npw= 4028 for ikpt= 10 by node 0 P newkpt: treating 13 bands with npw= 4034 for ikpt= 11 by node 0 P newkpt: treating 13 bands with npw= 4029 for ikpt= 12 by node 0 P newkpt: treating 13 bands with npw= 4035 for ikpt= 13 by node 0 P newkpt: treating 13 bands with npw= 4026 for ikpt= 14 by node 0 P newkpt: treating 13 bands with npw= 4030 for ikpt= 15 by node 0 P newkpt: treating 13 bands with npw= 4020 for ikpt= 16 by node 0 P newkpt: treating 13 bands with npw= 4023 for ikpt= 17 by node 0 P newkpt: treating 13 bands with npw= 4038 for ikpt= 18 by node 0 P newkpt: treating 13 bands with npw= 4023 for ikpt= 19 by node 0 P newkpt: treating 13 bands with npw= 4038 for ikpt= 20 by node 0 P newkpt: treating 13 bands with npw= 4062 for ikpt= 21 by node 0 setup2: Arith. and geom. avg. npw (full set) are 4029.963 4029.955 [ Last edited by jinbiandou on 2011-5-6 at 13:18 ] |
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