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Format of <seedname>.Band File and Spin Texture Calculation Date: 2022/02/03 05:03 Name: Kieran   <skn_neu@hotmail.co.uk> Dear All, Can I ask a question? After performing the band structure calculation, there is <seedname>.Band file generated in the folder. Would anyone please tell me the format of this file? I want to extract band structure from this file by myself; not by the post-processing code in OpenMX. Another enquiry is that is there any tutorial for computing the spin texture, the expectation value of the spin operator? What is the format of the output file after the calculation of spin texture? Thank you in advance. Kieran

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Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.1 ) Date: 2022/02/03 17:03 Name: Naoya Yamaguchi Hi, The format of `Band` files is as below. ``` Max. Num. of eigenvalues., Spin deg. of freedom, Chem. potential in the unit of a.u. Reciprocal lattice vec. in the unit of a.u. (b1(x, y, z), b2(x, y, z), b3(x, y, z)) Num. of k-paths Num. of k-points on the 1st. k-path, Frac. coord. of starting point, Frac. coord of end point, Label of starting point, Label of end point (2nd. k-path...) (...) Num. of eigenvalues., Frac. coord. of k-point (1st. spin, 1st. k-point, 1st. k-path) Eigenvalues in the unit of a.u. (1st. spin, 1st. k-point, 1st. k-path) (Num. of eig...(1, 2, 1))) (spin-unpolarized or non-collinear case, spin loop in k-point loop in k-path loop) (Eigen...(1, 2, 1)) (spin-unpolarized or non-collinear case, spin loop in k-point loop in k-path loop) (...) (...) ``` You can learn the detail or practical examples from `bandgnu13.c`. For the one of spin texture calculations, you can refer to the subsection of "Output files" in http://www.openmx-square.org/openmx_man3.9/node176.html Regards, Naoya Yamaguchi Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.2 ) Date: 2022/02/05 03:06 Name: Kieran  <skn_neu@hotmail.co.uk> Dear Naoya, Thank you for the reply. Can I ask some more questions? 1. Would you please also tell me the sequence of the eigenvalues on each k point? Are these eigenvalues organised in the following sequence 1 or sequence 2? Sequence 1 eigenvalue_for_1st_orbital_spin_up; eigenvalue_for_1st_orbital_spin_down; eigenvalue_for_2nd_orbital_spin_up; eigenvalue_for_2nd_orbital_spin_down;...;eigenvalue_for_nth_orbital_spin_up; eigenvalue_for_nth_orbital_spin_down Sequence 2 eigenvalue_for_1st_orbital_spin_up; eigenvalue_for_2nd_orbital_spin_up;...;eigenvalue_for_nth_orbital_spin_up; eigenvalue_for_1st_orbital_spin_down; eigenvalue_for_2nd_orbital_spin_down;...;eigenvalue_for_nth_orbital_spin_down 2. Would you please tell me the key word to check the fermi energy level in the output file? Which output file contains this information? Thank you again. Kind regards, Kieran Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.3 ) Date: 2022/02/05 12:51 Name: Naoya Yamaguchi Dear Kieran, A1. It is "Sequence 2". A2. "Chem. potential" in Band files (See #1 in this thread). Regards, Naoya Yamaguchi Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.4 ) Date: 2022/02/10 10:51 Name: Kieran  <skn_neu@hotmail.co.uk> Dear Naoya, Thank you for the explanation. Can I ask another question? I searched on the directory of the source code but I did not find kSpin code. Would you please tell me where I can download this post-processing code to compute the spin texture or do I need to re-compile the source code with some special settings in order to obtain this kSpin code? Thank you very much again. Kind regards, Kieran Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.5 ) Date: 2022/02/10 11:40 Name: Naoya Yamaguchi Dear Kieran, >I searched on the directory of the source code but I did not find kSpin code. As explained in http://www.openmx-square.org/openmx_man3.9/node225.html , `kSpin.c` is included in the OpenMX 3.9. Regards, Naoya Yamaguchi Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.6 ) Date: 2022/02/18 14:12 Name: Kieran  <skn_neu@hotmail.co.uk> Dear Naoya, The OpenMX installed on my cluster is 3.8 and there is no kSPin.c code so I am trying to install OpenMX 3.9 onto my own laptop. I am not familiar with the settings of makefile. I have installed FFTW, LAPACK, BLAS and ScaLapack libraries onto my laptop. Here are the directories of these libraries. kieran@kieran-Precision-7560:/usr/local/lib$ ls cmake libblas.a libfftw3.a libfftw3.la libfftw3_threads.a libfftw3_threads.la liblapack.a libscalapack.a pkgconfig python3.8 kieran@kieran-Precision-7560:/usr/local/lib$ pwd /usr/local/lib kieran@kieran-Precision-7560:~/software/bin$ ls aggregate_profile.pl mpicc mpicxx mpif77 mpifort ompi-clean ompi-server ortecc orted orterun profile2mat.pl mpic++ mpiCC mpiexec mpif90 mpirun ompi_info opal_wrapper orte-clean orte-info orte-server kieran@kieran-Precision-7560:~/software/bin$ pwd /home/kieran/software/bin I tried to modify makefile in the following way. kieran@kieran-Precision-7560:~/software/openmx3.9/source$ pwd /home/kieran/software/openmx3.9/source kieran@kieran-Precision-7560:~/software/openmx3.9/source$ more makefile ################################################################### # # # Please set a proper CC and LIB for the compilation. # # Examples of CC and LIB on several platforms are shown below. # # # ################################################################### MKLROOT = /usr/local/lib/ CC = /usr/bin/mpicc -O3 -fopenmp -I/${MKLROOT}/include FC = /usr/bin/mpif90 -O3 -fopenmp -I/${MKLROOT}/include LIB= -L${MKLROOT} -libfftw3.a -libfftw3_threads.a -liblapack.a -libscalapack.a -libblas.a After I ran make install I obtained the following errors. kieran@kieran-Precision-7560:~/software/openmx3.9/source$ make install /usr/bin/mpicc -O3 -fopenmp -I//usr/local/lib//include -I./elpa-2018.05.001 openmx.o openmx_common.o Input_std.o Inputtools.o init.o LU_inverse.o ReLU_inverse.o truncation.o readfile.o FT_PAO.o FT_NLP.o FT_ProExpn_VNA.o FT_VNA.o FT_ProductPAO.o Hamiltonian_Cluster.o Hamiltonian_Cluster_Hs.o Hamiltonian_Cluster_NC_Hs2.o Hamiltonian_Band_NC_Hs2.o Overlap_Cluster_NC_Ss2.o Overlap_Band_NC_Ss2.o Overlap_Cluster.o Overlap_Cluster_Ss.o Set_ContMat_Cluster_LNO.o Hamiltonian_Band.o Matrix_Band_LNO.o Overlap_Band.o Hamiltonian_Cluster_NC.o Hamiltonian_Band_NC.o Hamiltonian_Cluster_SO.o Get_OneD_HS_Col.o SetPara_DFT.o XC_Ceperly_Alder.o XC_CA_LSDA.o XC_PW92C.o XC_PBE.o XC_EX.o DFT.o Mixing_DM.o Mixing_H.o Mixing_V.o Force.o Stress.o Poisson.o Poisson_ESM.o Cluster_DFT_Col.o Cluster_DFT_NonCol.o Cluster_DFT_Dosout.o Cluster_DFT_ON2.o Cluster_DFT_LNO.o Band_DFT_Col.o Band_DFT_NonCol.o Band_DFT_NonCol_GB.o Band_DFT_kpath.o Band_DFT_kpath_LNO.o Band_DFT_MO.o Unfolding_Bands.o Band_DFT_Dosout.o Set_Density_Grid.o Set_Orbitals_Grid.o Set_Aden_Grid.o Gauss_Legendre.o zero_cfrac.o xyz2spherical.o AngularF.o RadialF.o Dr_RadialF.o PhiF.o VNAF.o Dr_VNAF.o VH_AtomF.o Dr_VH_AtomF.o RF_BesselF.o QuickSort.o Nonlocal_RadialF.o KumoF.o Dr_KumoF.o Mulliken_Charge.o Occupation_Number_LDA_U.o Eff_Hub_Pot.o Coulomb_Interaction.o EulerAngle_Spin.o Smoothing_Func.o Orbital_Moment.o Pot_NeutralAtom.o Simple_Mixing_DM.o DIIS_Mixing_DM.o ADIIS_Mixing_DM.o GR_Pulay_DM.o Kerker_Mixing_Rhok.o DIIS_Mixing_Rhok.o Total_Energy.o Contract_Hamiltonian.o Contract_iHNL.o Cont_Matrix0.o Cont_Matrix1.o Cont_Matrix2.o Cont_Matrix3.o Cont_Matrix4.o Opt_Contraction.o Initial_CntCoes.o Initial_CntCoes2.o Set_XC_Grid.o Get_Orbitals.o Get_dOrbitals.o Get_Cnt_Orbitals.o Get_Cnt_dOrbitals.o Gaunt.o Find_CGrids.o MD_pac.o RestartFileDFT.o Output_CompTime.o Merge_LogFile.o Make_FracCoord.o Make_InputFile_with_FinalCoord.o Output_Energy_Decomposition.o Divide_Conquer.o Divide_Conquer_LNO.o Krylov.o Divide_Conquer_Dosout.o EGAC_DFT.o LNO.o Eigen_lapack.o Eigen_lapack2.o Eigen_lapack3.o EigenBand_lapack.o Eigen_PReHH.o BroadCast_ReMatrix.o Eigen_PHH.o BroadCast_ComplexMatrix.o lapack_dstedc1.o lapack_dstedc2.o lapack_dstedc3.o lapack_dstegr1.o lapack_dstegr2.o lapack_dstegr3.o lapack_dstevx1.o lapack_dstevx2.o lapack_dstevx3.o lapack_dstevx4.o lapack_dstevx5.o lapack_dsteqr1.o Nonlocal_Basis.o Set_OLP_Kin.o Set_Nonlocal.o Set_ProExpn_VNA.o Set_CoreHoleMatrix.o Set_OLP_p.o Set_Hamiltonian.o Set_Vpot.o Voronoi_Charge.o Voronoi_Orbital_Moment.o Fuzzy_Weight.o dampingF.o deri_dampingF.o Spherical_Bessel.o iterout.o iterout_md.o Allocate_Arrays.o Free_Arrays.o Init_List_YOUSO.o outputfile1.o malloc_multidimarray.o PrintMemory.o PrintMemory_Fix.o dtime.o OutData.o OutData_Binary.o init_alloc_first.o File_CntCoes.o SCF2File.o mimic_sse.o Make_Comm_Worlds.o Set_Allocate_Atom2CPU.o Cutoff.o Generating_MP_Special_Kpt.o Maketest.o Runtest.o Memory_Leak_test.o Force_test.o Stress_test.o Show_DFT_DATA.o Generate_Wannier.o TRAN_Allocate.o TRAN_DFT.o TRAN_DFT_Dosout.o TRAN_Apply_Bias2e.o TRAN_Deallocate_Electrode_Grid.o TRAN_Deallocate_RestartFile.o TRAN_RestartFile.o TRAN_Calc_CentGreen.o TRAN_Input_std.o TRAN_Set_CentOverlap.o TRAN_Calc_CentGreenLesser.o TRAN_Input_std_Atoms.o TRAN_Set_Electrode_Grid.o TRAN_Calc_GridBound.o TRAN_Set_IntegPath.o TRAN_Output_HKS.o TRAN_Set_MP.o TRAN_Calc_SelfEnergy.o TRAN_Output_Trans_HS.o TRAN_Calc_Hopping_G.o TRAN_Calc_SurfGreen.o TRAN_Set_SurfOverlap.o TRAN_Add_Density_Lead.o TRAN_Add_ADensity_Lead.o TRAN_Set_Value.o TRAN_Poisson.o TRAN_adjust_Ngrid.o TRAN_Print.o TRAN_Print_Grid.o Lapack_LU_inverse.o TRAN_Distribute_Node.o TRAN_Output_HKS_Write_Grid.o TRAN_Credit.o TRAN_Check_Region_Lead.o TRAN_Check_Region.o TRAN_Check_Input.o DFTDvdW_init.o DFTD3vdW_init.o neb.o neb_run.o neb_check.o TRAN_Allocate_NC.o TRAN_DFT_NC.o TRAN_Set_CentOverlap_NC.o TRAN_Set_SurfOverlap_NC.o TRAN_Calc_OneTransmission.o TRAN_Main_Analysis.o TRAN_Main_Analysis_NC.o MTRAN_EigenChannel.o TRAN_Channel_Functions.o TRAN_Channel_Output.o TRAN_Calc_CurrentDensity.o TRAN_CDen_Main.o elpa1.o solve_evp_real.o solve_evp_complex.o NBO_Cluster.o NBO_Krylov.o Population_Analysis_Wannier.o Population_Analysis_Wannier2.o NabraMatrixElements.o Set_dOrbitals_Grid.o Calc_optical.o Band_DFT_NonCol_Optical.o Cluster_DFT_Optical.o Band_DFT_Col_Optical_ScaLAPACK.o Cluster_DFT_Optical_ScaLAPACK.o mod_precision.o elpa_utilities.o elpa1_compute_real.o elpa1_compute_complex.o aligned_mem.o elpa2_determine_workload.o mod_redist_band_real.o mod_redist_band_complex.o mod_pack_unpack_cpu_real.o mod_pack_unpack_cpu_complex.o real.o complex.o mod_single_hh_trafo_real.o mod_compute_hh_trafo_real.o mod_compute_hh_trafo_complex.o elpa2_compute_real.o elpa2_compute_complex.o elpa_solve_evp_real_2stage_double_impl.o elpa_solve_evp_complex_2stage_double_impl.o -L/usr/local/lib/ -libfftw3.a -libfftw3_threads.a -liblapack.a -libscalapack.a -libblas.a -lm -o openmx /usr/bin/ld: cannot find -libfftw3.a /usr/bin/ld: cannot find -libfftw3_threads.a /usr/bin/ld: cannot find -liblapack.a /usr/bin/ld: cannot find -libscalapack.a /usr/bin/ld: cannot find -libblas.a collect2: error: ld returned 1 exit status make: *** [makefile:181: openmx] Error 1 I have already set up the directory of the libraries of FFTW, BLAS, LAPACK and Scalapack in LIB variable. I do not know why the compilation still encounters problem. Would you please help me modify CC FC and LIB variables in the makefile? Thank you very much. Kind regards, Kieran Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.7 ) Date: 2022/02/18 18:24 Name: Naoya Yamaguchi Dear Kieran, What is your machine's OS? Regards, Naoya Yamaguchi Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.8 ) Date: 2022/02/18 18:36 Name: Kieran  <skn_neu@hotmail.co.uk> Dear Naoya, The operating system on my laptop is Ubuntu 20.04. Would you please tell me how to set up CC, FC and LIB variables on my laptop? Thank you. Kind regards, Kieran Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.9 ) Date: 2022/02/18 18:56 Name: Naoya Yamaguchi Dear Kieran, For Ubuntu 20.04, you can get a deb file of the OpenMX from https://github.com/Ncmexp2717/OpenMX-deb If you use it, you can skip editing `makefile`. Please see the detail in the above URL. Through the deb file, `openmx` is installed on `/usr/local/bin`. Therefore, you can run it with a `openmx` command as follows. $ openmx Methane.dat or $ mpiexec -n 2 openmx Methane.dat -nt 1 Regards, Naoya Yamaguchi Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.10 ) Date: 2022/02/20 12:47 Name: Kieran  <skn_neu@hotmail.co.uk> Dear Naoya, Thank you for the suggestion. I tried to run OpenMX 3.9 to compute the spintexture with MulPOnly option but there was no <seedname>.MulP_orbital file generated in the same directory. I paste the information in my directory below. Would you please give me some suggestions? Thank you. Kind regards, Kieran [ksong@compute-0-11 FGT_G_test]$ ls band.dat Fe3GeTe2.dat k_band.dat kset.dat Slab.cif Slab.ene Slab.ncsden.xsf Slab.scfout Slab.v0.cube spintexture.sh BAND_STRUCTURE Fe3GeTe2.dat# KPOINT nohup.out Slab.dden.cube Slab.md Slab.nc.xsf Slab.sden.cube Slab.v1.cube temporal_12345.input BAND_STRUCTURE.f90 Fe3GeTe2.out KPOINT.f90 Slab.Band Slab.den0.cube Slab.md2 Slab.out Slab_spintexture.atominfo Slab.vhart.cube bandstructure.sh Fe3GeTe2_spintexture.dat kpoint.in Slab.bulk.xyz Slab.den1.cube Slab.nco.xsf Slab_rst Slab.tden.cube Slab.xyz [ksong@compute-0-11 FGT_G_test]$ cat spintexture.sh Node=compute-0-11 OMX=/home/ksong/software/OpenMX3.9/openmx3.9/source/kSpin Input=Fe3GeTe2_spintexture.dat mpirun -np 10 $OMX $Input [ksong@compute-0-11 FGT_G_test]$ cat Fe3GeTe2_spintexture.dat Filename.scfout Slab.scfout Filename.outdata Slab_spintexture Calc.Type MulPOnly Filname.kpointdata kpoint.in [ksong@compute-0-11 FGT_G_test]$ more kpoint.in 736 0.00184579 0.00000000 0.00000000 98 0.00182783 0.00025688 0.00000000 98 0.00177429 0.00050877 0.00000000 98 .......... .......... .......... 0.00922334 -0.00032209 0.00000000 98 0.00922756 -0.00016107 0.00000000 98 0.00000000 0.00000000 0.00000000 98 [ksong@amax2 FGT_G_test]$ cat nohup.out ****************************************************************** ****************************************************************** kSpin: code for evaluating spin related properties in momentum space of solid state materials. Copyright (C), 2019, Hiroki Kotaka, Naoya Yamaguchi and Fumiyuki Ishii. This software includes the work that is distributed in version 3 of the GPL (GPLv3). Please cite the following article: H. Kotaka, F. Ishii, and M. Saito, Jpn. J. Appl. Phys. 52, 035204 (2013). DOI: 10.7567/JJAP.52.035204. ****************************************************************** ****************************************************************** Input filename is "Slab.scfout" Read the scfout file (Slab.scfout) *** The file format of the SCFOUT file: 3 And it supports the following functions: - jx - polB - kSpin - Z2FH - calB *** Start "MulPOnly" Calculation (6). ########### ORBITAL DATA ################## ClaOrb_MAX[0]: 2 ClaOrb_MAX[1]: 8 Total Band (2*n): 324 ########################################### ############ CALC TIME #################### Total Calculation Time: 0.003211 (s) ########################################### ############ CALC TIME #################### Total Calculation Time: 0.200163 (s) ########################################### Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.11 ) Date: 2022/02/21 13:55 Name: Naoya Yamaguchi Dear Kieran, Since the calculation time is too short, you may miss setting the value for the keyword `Filename.kpointdata`. Can you check it? Regards, Naoya Yamaguchi Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.12 ) Date: 2022/02/21 16:45 Name: Kieran  <skn_neu@hotmail.co.uk> Dear Naoya, In my last (the 10th) reply, I showed my input file settings, including the 'Filename,kpointdata' variable, and the kpoint.in file. I do not see any problem with them. I also tried to use less number of k points (90) but the problem persisted so I think that this is not related to the RAM issue on the machine. Would you please have a look at them again and give me some suggestions? Thank you very much. Kind regards, Kieran Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.13 ) Date: 2022/02/21 19:58 Name: Naoya Yamaguchi Dear Kieran, >In my last (the 10th) reply, I showed my input file settings, including the 'Filename,kpointdata' variable, and the kpoint.in file. Sorry, I missed it. Your calculation seemed to be normally finished in terms of the exit code, that is, the calculation was not stopped by some errors. Did you use tab characters in `kpoint.in`? Because the way to read input files is the same as the OpenMX, a similar issue can occur. http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2905 Basically, this kind of issues is difficult to resolve without sharing the files. Regards, Naoya Yamaguchi Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.14 ) Date: 2022/02/22 14:42 Name: Kieran  <skn_neu@hotmail.co.uk> Dear Naoya, I have sent my input files into your email with the downloading link. Would you please have a look at them and give me some suggestions? On the other hand, I checked the k point coordinate generated by the shell script and I see the kx is always zero and kz is always non-zero. Sine the shell script generates k point in the circle shape and I am working on the 2D system, I wonder whether the kx, ky and kz coordinates in kpoint.in file are rec or cartesian type coordinates? Thank you. Kind regards, Kieran Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.15 ) Date: 2022/02/22 17:56 Name: Naoya Yamaguchi Dear Kieran, There was a typo in your input: `Filname.kpointdata` should be `Filename.kpointdata`, so I think that the `kSpin` missed the `kpoint.in`. Can you check that again? Regards, Naoya Yamaguchi Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.16 ) Date: 2022/02/24 13:18 Name: Kieran  <skn_neu@hotmail.co.uk> Dear Naoya, Thank you for your suggestions. I revised the typo in the input file but still encountered the error message about the MPI. I also tried to run the example case, Au111Surface_MO.dat, in the work directory. I can successfully finish the SCF calculation with openmx but encountered the same error message about the MPI when I run the spin texture calculation. Below is the output file. Would you please have a look at it and tell me whether this is related to the installation issue or not? Another enquiry is that I see the Au111Surface_MO.dat file includes both SCF and spin texture settings in the same file. Do I need to spilt them into two different input files (one is for SCF calculation and the other one is spin texture calculation) or can I just run SCF and spin texture calculations with this same input file? Thank you again. Kind regards, Kieran ****************************************************************** ****************************************************************** kSpin: code for evaluating spin related properties in momentum space of solid state materials. Copyright (C), 2019, Hiroki Kotaka, Naoya Yamaguchi and Fumiyuki Ishii. This software includes the work that is distributed in version 3 of the GPL (GPLv3). Please cite the following article: H. Kotaka, F. Ishii, and M. Saito, Jpn. J. Appl. Phys. 52, 035204 (2013). DOI: 10.7567/JJAP.52.035204. ****************************************************************** ****************************************************************** Input filename is "Au111Surface.scfout" Read the scfout file (Au111Surface.scfout) *** The file format of the SCFOUT file: 3 And it supports the following functions: - jx - polB - kSpin - Z2FH - calB *** Start "MulPOnly" Calculation (6). ########### ORBITAL DATA ################## ClaOrb_MAX[0]: 2 ClaOrb_MAX[1]: 8 Total Band (2*n): 124 ########################################### [compute-0-11:19929] *** An error occurred in MPI_Bcast [compute-0-11:19929] *** reported by process [968818689,140733193388033] [compute-0-11:19929] *** on communicator MPI_COMM_WORLD [compute-0-11:19929] *** MPI_ERR_ROOT: invalid root [compute-0-11:19929] *** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort, [compute-0-11:19929] *** and potentially your MPI job) This is the job submission script. I am using one node to calculate the spin texture. Node=compute-0-11 OMX=/home/ksong/software/OpenMX3.9/openmx3.9/source/kSpin Input=Au111Surface_MO.dat mpirun -np 4 $OMX $Input -nt 1 > nohup.out Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.17 ) Date: 2022/02/24 15:26 Name: Naoya Yamaguchi Dear Kieran, I guess that you've not applied a patch, and if so, please apply it. Please also note that you should save lines of the `CC`, `FC` and `LIB` of the `makefile` before the patch, because the latest patch overwrites the `makefile`. Regards, Naoya Yamaguchi Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.18 ) Date: 2022/02/25 11:34 Name: Kieran  <skn_neu@hotmail.co.uk> Dear Naoya, Is there also any requirement for the version of OpenMPI and Intel compiler? On my cluster, the version of OpenMPI is 1.10.2 and that of Intel compiler is 13.1. Do you think this is fine or do I need to use other version of OpenMPI and Intel compiler? Thank you. Kind regards, Kieran Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.19 ) Date: 2022/02/25 14:47 Name: Naoya Yamaguchi Dear Kieran, Your error looks to be the same as reported in No. 7 of http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2554 , and it is solved by applying the patch. So, did you apply it? We tested the `kSpin` under various combinations of compilers and libraries including the set of the OpenMPI and Intel compilers. Regards, Naoya Yamaguchi Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.20 ) Date: 2022/02/26 03:12 Name: Kieran  <skn_neu@hotmail.co.uk> Dear Naoya, Thank you for the suggestions. I can successfully run the spin texture calculation with kSpin.c now. After the calculation done, there are a couple of new files generated. Slab_spintexture.MulP_d Slab_spintexture.MulP_d1 Slab_spintexture.MulP_d2 Slab_spintexture.MulP_d3 Slab_spintexture.MulP_d4 Slab_spintexture.MulP_d5 Slab_spintexture.MulP_p Slab_spintexture.MulP_p1 Slab_spintexture.MulP_p2 Slab_spintexture.MulP_p3 Slab_spintexture.MulP_s Can I ask some questions? 1. My own understanding is that Slab_spintexture.MulP_d(1-5) files contain the expectation values of spin operator along three axes respectively for all five d orbitals; Slab_spintexture.MulP_p(1-3) files have the values for all three p orbitals. Is my understanding correct? 2. The corresponding sequence is written below. Slab_spintexture.MulP_d1 corresponds to dxy orbital Slab_spintexture.MulP_d2 corresponds to dyz orbital Slab_spintexture.MulP_d3 corresponds to dxz orbital Slab_spintexture.MulP_d4 corresponds to dz2 orbital Slab_spintexture.MulP_d5 corresponds to dx2_y2 orbital Slab_spintexture.MulP_p1 corresponds to px orbital Slab_spintexture.MulP_p2 corresponds to py orbital Slab_spintexture.MulP_p3 corresponds to pz orbital Am I correct? If not, would you please tell me the correct corresponding sequence? 3. I opened one file (Slab_spintexture.MulP_d1) and there are a couple data written below. 90 12 0.000000 0.001846 0.000000 98 0.202982 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000032 0.000000 -0.000002 0.000002 0.000000 0.000000 0.000000 -0.000000 0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0 .000000 -0.000000 0.000000 0.001841 0.000129 98 0.203025 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000032 0.000000 -0.000002 0.000002 0.000000 0.000000 0.000000 -0.000000 0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0 .000000 -0.000000 0.000000 0.001828 0.000257 98 0.203156 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000032 0.000000 -0.000002 0.000002 0.000000 0.000000 0.000000 -0.000000 0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0 .000000 -0.000000 ...... Would you please tell me the format of this file? What do 90, 12 and other data indicate respectively? 4. Slab_spintexture.MulP_d file contains the sum of the expectation values of the spin operator for all five d orbitals, which are stored in Slab_spintexture.MulP_d(1-5) files. Am I correct? Thank you very much. Kind regards, Kieran Re: Format of <seedname>.Band File and Spin Texture Calculation ( No.21 ) Date: 2022/02/26 13:23 Name: Naoya Yamaguchi Dear Kieran, A1. It is correct. A2. The order is the same as the OpenMX, and please see No. 1 of http://www.openmx-square.org/forum/patio.cgi?mode=view&no=1388 . A3. Please use the `MulPCalc` to analyze the `*MulP*` files, as the manual says in http://www.openmx-square.org/openmx_man3.9/node179.html . A4. It is correct. Regards, Naoya Yamaguchi

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