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diandianer铜虫 (初入文坛)
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[求助]
利用abinit计算声子出现问题 已有1人参与
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我是abinit的初学者，在利用abinit 计算H3S的声子的第二步的时候，就是利用anaddb做并行计算的时候，log文件提示： Calculation of the interatomic forces -begin at tcpu 0.071 and twall 0.336 sec Body-Centered Lattice Grid mkifc9 : will extract the dipole-dipole part, using ewald9, q0dy3 and nanal9 for every wavevector. 然后计算就卡住不动了，提交的状态上还是run，但是log文件和out文件再也没往后写东西，一卡就卡了100多个小时，请问这是怎么回事？该如何利用abinit算声子？ 下面的附件里 INP是利用abinit计算各个q点的本征频率的输入文件。 teph_5.in 是之后利用anaddb计算出声子谱的输入文件，log_5 和 teph_5.out是出错的这一步的log文件和输出文件。 谢谢各位大神 |
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diandianer
铜虫 (初入文坛)
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- 专业: 凝聚态物性 II ：电子结构
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我不知道为什么我无法上传文件，附件的东西我只能写在回复里了 INP: # Crystalline AlAs : computation of the phonon spectrum ndtset 10 #Set 1 : ground state self-consistency occopt 6 tsmear 0.001 getwfk1 0 # Cancel default kptopt1 1 # Automatic generation of k points, taking # into account the symmetry nqpt1 0 # Cancel default tolvrs1 1.0d-18 # SCF stopping criterion (modify default) rfphon1 0 # Cancel default dilatmx1 2.00 ecutsm1 0.5 #strprecon 0.1 strtarget1 -6.797858d-3 -6.797858d-3 -6.797858d-3 0 0 0 #Q vectors for all datasets #Complete set of symmetry-inequivalent qpt chosen to be commensurate # with kpt mesh so that only one set of GS wave functions is needed. #Generated automatically by running GS calculation with kptopt=1, # nshift=0, shiftk=0 0 0 (to include gamma) and taking output kpt set # file as qpt set. Set nstep=1 so only one iteration runs. nqpt 1 # One qpt for each dataset (only 0 or 1 allowed) # This is the default for all datasets and must # be explicitly turned off for dataset 1. qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt4 2.50000000E-01 0.00000000E+00 0.00000000E+00 qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00 qpt6 2.50000000E-01 2.50000000E-01 0.00000000E+00 qpt7 2.50000000E-01 2.50000000E-01 2.50000000E-01 qpt8 -2.50000000E-01 2.50000000E-01 2.50000000E-01 qpt9 5.00000000E-01 5.00000000E-01 2.50000000E-01 qpt10 5.00000000E-01 5.00000000E-01 5.00000000E-01 #Set 2 : Response function calculation of d/dk wave function # iscf2 -3 # Need this non-self-consistent option for d/dk kptopt2 3 # Modify default to use time-reversal symmetry rfphon2 0 # Cancel default rfelfd2 2 # Calculate d/dk wave function only tolwfr2 1.0d-20 # Use wave function residual criterion instead #Set 3 : Response function calculation of Q=0 phonons and electric field pert. getddk3 2 # d/dk wave functions from last dataset kptopt3 3 # Modify default to use time-reversal symmetry rfelfd3 3 # Electric-field perturbation response only #Sets 4-10 : Finite-wave-vector phonon calculations (defaults for all datasets) getwfk 1 # Use GS wave functions from dataset1 kptopt 3 # Need full k-point set for finite-Q response rfphon 1 # Do phonon response rfatpol 1 4 # Treat displacements of all atoms rfdir 1 1 1 # Do all directions (symmetry will be used) tolvrs 1.0d-18 # This default is active for sets 3-10 prepgkk 1 # force all perturbations to be calculated for q-points considered prtgkk 1 # print out GKK files containing electron-phonon coupling ####################################################################### #Common input variables #Definition of the unit cell acell 3*4.8598031174E+00 rprim -5.7735026919E-01 5.7735026919E-01 5.7735026919E-01 5.7735026919E-01 -5.7735026919E-01 5.7735026919E-01 5.7735026919E-01 5.7735026919E-01 -5.7735026919E-01 #Definition of the atom types ntypat 2 # There are two types of atom znucl 1 16 # The keyword "znucl" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, type 1 is the Aluminum, # type 2 is the Arsenic. #Definition of the atoms natom 4 # There are two atoms typat 1 1 1 2 # The first is of type 1 (Al), the second is of type 2 (As). xred 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 #Gives the number of band, explicitely (do not take the default) nband 15 #Exchange-correlation functional #Definition of the planewave basis set ecut 35.0 # Maximal kinetic energy cut-off, in Hartree #Definition of the k-point grid ngkpt 24 24 24 nshiftk 1 # Use one copy of grid only (default) shiftk 0.0 0.0 0.0 # This gives the usual fcc Monkhorst-Pack grid #Definition of the SCF procedure iscf 7 # Self-consistent calculation, using algorithm 5 nstep 100000 # Maximal number of SCF cycles # diemac 9.0 # Although this is not mandatory, it is worth to # precondition the SCF cycle. The model dielectric # function used as the standard preconditioner # is described in the "dielng" input variable section. # The dielectric constant of AlAs is smaller that the one of Si (=12). # add to conserve old < 6.7.2 behavior for calculating forces at each SCF step optforces 1 |
2楼2016-06-06 13:08:57
diandianer
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- 专业: 凝聚态物性 II ：电子结构
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teph_5.in: # turn on calculation of the electron-phonon quantities elphflag 1 telphint 0 # Minimalistic kpoint grid - needed for tetrahedron method kptrlatt 24 0 0 0 24 0 0 0 24 mustar 0.1 nqpath 6 qpath 0.0 0.0 0.0 #G 1/2 1/2 1/2 #H 0.0 0.0 1/2 #N 1/4 1/4 1/4 #P 0.0 0.0 0.0 #G 0.0 0.0 1/2 #N prtdos 1 ng2qpt 12 12 12 prtnest 1 # Minimalistic qpoint grid ngqpt 4 4 4 # impose acoustic sum rule in a symmetric way asr 2 dipdip 1 # bravais lattice necessary brav 3 # qpt grid nqshft 1 q1shft 0.0 0.0 0.0 # ifcflag 1 ifcana 1 # ifc for all atoms? natifc 4 atifc 1 2 3 4 # print dielectric matrix with freq dependence dieflag 0 # print out eigenvectors and symmetrize dyn matrix eivec 1 #Wavevector list number 1 (Reduced coordinates and normalization factor) nph1l 26 qph1l 0.000000 0.000000 0.000000 1.00 0.100000 -0.100000 0.100000 1.00 0.200000 -0.200000 0.200000 1.00 0.300000 -0.300000 0.300000 1.00 0.400000 -0.400000 0.400000 1.00 0.500000 -0.500000 0.500000 1.00 0.400000 -0.400000 0.500000 1.00 0.300000 -0.300000 0.500000 1.00 0.200000 -0.200000 0.500000 1.00 0.100000 -0.100000 0.500000 1.00 0.000000 -0.000000 0.500000 1.00 0.050000 0.050000 0.450000 1.00 0.100000 0.100000 0.400000 1.00 0.150000 0.150000 0.350000 1.00 0.200000 0.200000 0.300000 1.00 0.250000 0.250000 0.250000 1.00 0.200000 0.200000 0.200000 1.00 0.150000 0.150000 0.150000 1.00 0.100000 0.100000 0.100000 1.00 0.050000 0.050000 0.050000 1.00 0.000000 -0.000000 0.000000 1.00 0.000000 -0.000000 0.100000 1.00 0.000000 -0.000000 0.200000 1.00 0.000000 -0.000000 0.300000 1.00 0.000000 -0.000000 0.400000 1.00 0.000000 -0.000000 0.500000 1.00 # This line added when defaults were changed (v5.3) to keep the previous, old behaviour #symdynmat 0 |
3楼2016-06-06 13:12:15
diandianer
铜虫 (初入文坛)
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- 专业: 凝聚态物性 II ：电子结构
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log_5: .Version 7.10.5 of ANADDB .(MPI version, prepared for a x86_64_linux_intel12.1 computer) .Copyright (C) 1998-2014 ABINIT group . ANADDB comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Wed 1 Jun 2016. - ( at 13h48 ) Give name for formatted input file : - teph_5.in Give name for formatted output file : - teph_5.out Give name for input derivative database : - teph_2.ddb.out Give name for output molecular dynamics : - teph_band2eps Give name for input elphon matrix elements (GKK file) : - teph_3o_GKK.bin Give root name for elphon output files : - Temperature.out Give name for file containing ddk filenames for elphon/transport : - teph__ddk -begin at tcpu 0.001 and twall 0.000 sec inprep8 : open file teph_2.ddb.out inprep8 : nband(1)= 15 occ 0.20000000000000D+01 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 -instrng : 129 lines of input have been read from file teph_5.in ================================================================================ -outvars_anaddb: echo values of input variables ---------------------- Flags : ifcflag 1 elphflag 1 Miscellaneous information : eivec 1 asr 2 Interatomic Force Constants Inputs : dipdip 1 ifcana 1 ifcout 0 natifc 4 atifc 1 2 3 4 Description of grid 1 : brav 3 ngqpt 4 4 4 nqshft 1 q1shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 Phonon DOS information : dosdeltae 4.55633525E-06 dossmear 2.27816763E-05 Description of grid 2 for Fourier interpolation : ng2qpt 12 12 12 ngrids 4 q2shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 Elphon calculation will be carried out elphsmear 0.100000E-01 a2fsmear 0.200000E-04 mustar 0.100000E+00 nqpath 6 qpath 0.000000E+00 0.000000E+00 0.000000E+00 0.500000E+00 0.500000E+00 0.500000E+00 0.000000E+00 0.000000E+00 0.500000E+00 0.250000E+00 0.250000E+00 0.250000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.500000E+00 telphint 0 Tetrahedron integration for elphon kptrlatt 24 0 0 0 24 0 0 0 24 Will output nesting factor First list of wavevector (reduced coord.) : nph1l 26 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 1.00000000E-01 -1.00000000E-01 1.00000000E-01 1.000E+00 2.00000000E-01 -2.00000000E-01 2.00000000E-01 1.000E+00 3.00000000E-01 -3.00000000E-01 3.00000000E-01 1.000E+00 4.00000000E-01 -4.00000000E-01 4.00000000E-01 1.000E+00 5.00000000E-01 -5.00000000E-01 5.00000000E-01 1.000E+00 4.00000000E-01 -4.00000000E-01 5.00000000E-01 1.000E+00 3.00000000E-01 -3.00000000E-01 5.00000000E-01 1.000E+00 2.00000000E-01 -2.00000000E-01 5.00000000E-01 1.000E+00 1.00000000E-01 -1.00000000E-01 5.00000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 1.000E+00 5.00000000E-02 5.00000000E-02 4.50000000E-01 1.000E+00 1.00000000E-01 1.00000000E-01 4.00000000E-01 1.000E+00 1.50000000E-01 1.50000000E-01 3.50000000E-01 1.000E+00 2.00000000E-01 2.00000000E-01 3.00000000E-01 1.000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 1.000E+00 2.00000000E-01 2.00000000E-01 2.00000000E-01 1.000E+00 1.50000000E-01 1.50000000E-01 1.50000000E-01 1.000E+00 1.00000000E-01 1.00000000E-01 1.00000000E-01 1.000E+00 5.00000000E-02 5.00000000E-02 5.00000000E-02 1.000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 0.00000000E+00 0.00000000E+00 1.00000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 2.00000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 3.00000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 4.00000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 1.000E+00 ================================================================================ read the DDB information and perform some checks -begin at tcpu 0.037 and twall 0.286 sec inprep8 : open file teph_2.ddb.out inprep8 : nband(1)= 15 occ 0.20000000000000D+01 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 About to open file teph_2.ddb.out Unit cell volume ucvol= 8.9538391E+01 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 rdddb9 : read 8 blocks from the input DDB Now the whole DDB is in central memory 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 gtblk9: enter gtblk9 gtblk9: found block number 1 agree with specifications ================================================================================ Dielectric Tensor and Effective Charges anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma, and impose the ASR on the effective charges Now, the imaginary part of the dynamical matrix is zeroed Dielectric Tensor 6.473971E+05 3.921227E-10 2.931392E-10 3.921227E-10 6.473971E+05 2.931392E-10 1.307076E-10 3.921227E-10 6.473971E+05 Effectives Charges atom 1 -3.027829E-01 -5.551115E-16 -1.665335E-16 -7.216450E-16 -3.027829E-01 1.665335E-16 7.771561E-16 6.106227E-16 2.874878E+00 atom 2 2.874878E+00 6.106227E-16 7.771561E-16 1.665335E-16 -3.027829E-01 -7.216450E-16 -1.665335E-16 -6.106227E-16 -3.027829E-01 atom 3 -3.027829E-01 0.000000E+00 -7.216450E-16 7.771561E-16 2.874878E+00 7.771561E-16 -7.771561E-16 0.000000E+00 -3.027829E-01 atom 4 -2.818765E-01 0.000000E+00 1.022555E-20 0.000000E+00 -2.818765E-01 1.022555E-20 0.000000E+00 0.000000E+00 -2.818765E-01 ================================================================================ Calculation of the interatomic forces -begin at tcpu 0.071 and twall 0.336 sec Body-Centered Lattice Grid mkifc9 : will extract the dipole-dipole part, using ewald9, q0dy3 and nanal9 for every wavevector. |
4楼2016-06-06 13:13:11
diandianer
铜虫 (初入文坛)
- 应助: 0 (幼儿园)
- 金币: 1330.6
- 帖子: 25
- 在线: 58.1小时
- 虫号: 1507014
- 注册: 2011-11-23
- 性别: MM
- 专业: 凝聚态物性 II ：电子结构
|
teph_5.out: .Version 7.10.5 of ANADDB .(MPI version, prepared for a x86_64_linux_intel12.1 computer) .Copyright (C) 1998-2014 ABINIT group . ANADDB comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Wed 1 Jun 2016. - ( at 13h48 ) ================================================================================ -outvars_anaddb: echo values of input variables ---------------------- Flags : ifcflag 1 elphflag 1 Miscellaneous information : eivec 1 asr 2 Interatomic Force Constants Inputs : dipdip 1 ifcana 1 ifcout 0 natifc 4 atifc 1 2 3 4 Description of grid 1 : brav 3 ngqpt 4 4 4 nqshft 1 q1shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 Phonon DOS information : dosdeltae 4.55633525E-06 dossmear 2.27816763E-05 Description of grid 2 for Fourier interpolation : ng2qpt 12 12 12 ngrids 4 q2shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 Elphon calculation will be carried out elphsmear 0.100000E-01 a2fsmear 0.200000E-04 mustar 0.100000E+00 nqpath 6 qpath 0.000000E+00 0.000000E+00 0.000000E+00 0.500000E+00 0.500000E+00 0.500000E+00 0.000000E+00 0.000000E+00 0.500000E+00 0.250000E+00 0.250000E+00 0.250000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.500000E+00 telphint 0 Tetrahedron integration for elphon kptrlatt 24 0 0 0 24 0 0 0 24 Will output nesting factor First list of wavevector (reduced coord.) : nph1l 26 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 1.00000000E-01 -1.00000000E-01 1.00000000E-01 1.000E+00 2.00000000E-01 -2.00000000E-01 2.00000000E-01 1.000E+00 3.00000000E-01 -3.00000000E-01 3.00000000E-01 1.000E+00 4.00000000E-01 -4.00000000E-01 4.00000000E-01 1.000E+00 5.00000000E-01 -5.00000000E-01 5.00000000E-01 1.000E+00 4.00000000E-01 -4.00000000E-01 5.00000000E-01 1.000E+00 3.00000000E-01 -3.00000000E-01 5.00000000E-01 1.000E+00 2.00000000E-01 -2.00000000E-01 5.00000000E-01 1.000E+00 1.00000000E-01 -1.00000000E-01 5.00000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 1.000E+00 5.00000000E-02 5.00000000E-02 4.50000000E-01 1.000E+00 1.00000000E-01 1.00000000E-01 4.00000000E-01 1.000E+00 1.50000000E-01 1.50000000E-01 3.50000000E-01 1.000E+00 2.00000000E-01 2.00000000E-01 3.00000000E-01 1.000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 1.000E+00 2.00000000E-01 2.00000000E-01 2.00000000E-01 1.000E+00 1.50000000E-01 1.50000000E-01 1.50000000E-01 1.000E+00 1.00000000E-01 1.00000000E-01 1.00000000E-01 1.000E+00 5.00000000E-02 5.00000000E-02 5.00000000E-02 1.000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 0.00000000E+00 0.00000000E+00 1.00000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 2.00000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 3.00000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 4.00000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 1.000E+00 ================================================================================ read the DDB information and perform some checks -begin at tcpu 0.037 and twall 0.286 sec Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -2.8182732 2.8182732 2.8182732 G(1)= 0.0000000 0.1774136 0.1774136 R(2)= 2.8182732 -2.8182732 2.8182732 G(2)= 0.1774136 0.0000000 0.1774136 R(3)= 2.8182732 2.8182732 -2.8182732 G(3)= 0.1774136 0.1774136 0.0000000 Unit cell volume ucvol= 8.9538391E+01 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees Now the whole DDB is in central memory ================================================================================ Dielectric Tensor and Effective Charges anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma, and impose the ASR on the effective charges Effective charge tensors after imposition of the charge neutrality, and eventual restriction to some part : atom displacement 1 1 -3.027829E-01 -4.440892E-16 5.551115E-16 1 2 -4.440892E-16 -3.027829E-01 5.551115E-16 1 3 0.000000E+00 0.000000E+00 2.874878E+00 2 1 2.874878E+00 0.000000E+00 0.000000E+00 2 2 5.551115E-16 -3.027829E-01 -5.551115E-16 2 3 5.551115E-16 -4.440892E-16 -3.027829E-01 3 1 -3.027829E-01 5.551115E-16 -5.551115E-16 3 2 0.000000E+00 2.874878E+00 0.000000E+00 3 3 -4.440892E-16 5.551115E-16 -3.027829E-01 4 1 -2.818765E-01 0.000000E+00 0.000000E+00 4 2 0.000000E+00 -2.818765E-01 0.000000E+00 4 3 0.000000E+00 0.000000E+00 -2.818765E-01 Now, the imaginary part of the dynamical matrix is zeroed ================================================================================ Calculation of the interatomic forces -begin at tcpu 0.071 and twall 0.336 sec Homogeneous q point set in the B.Z. Grid q points : 16 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) -2.50000000E-01 2.50000000E-01 2.50000000E-01 3) 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 4) 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5) 0.00000000E+00 0.00000000E+00 5.00000000E-01 6) 5.00000000E-01 -5.00000000E-01 0.00000000E+00 7) -2.50000000E-01 2.50000000E-01 -2.50000000E-01 8) 2.50000000E-01 2.50000000E-01 -2.50000000E-01 9) 0.00000000E+00 5.00000000E-01 0.00000000E+00 10) 5.00000000E-01 0.00000000E+00 -5.00000000E-01 11) 5.00000000E-01 0.00000000E+00 0.00000000E+00 12) 2.50000000E-01 2.50000000E-01 2.50000000E-01 13) 7.50000000E-01 -2.50000000E-01 -2.50000000E-01 14) 0.00000000E+00 5.00000000E-01 -5.00000000E-01 15) 5.00000000E-01 5.00000000E-01 -5.00000000E-01 16) -2.50000000E-01 -2.50000000E-01 2.50000000E-01 |
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