List of corrections and modifications in FDMNES --------------------------------------------------------------------------------------- November 24th 2022 - "Cyl_pot" and "Cyl_SCF" keywords introduced to build "cylindrical" cluster possibly usefull in case of charged surfaces. November 2nd 2022 - Symmetry problem fixed and improved when unit cell angle very slightly off 120 degres September 16th 2022 - GGA fonctionnal PBE96 now in the code June 15th 2022 - SCF calculations modified to avoid divergences in some cases. In the other cases new version gives very close results. June 3rd 2022 - One_run_s keyword modified to have all non equivalent atoms inside a same thick layer of a specific thickness calculted alltogether. May 11th 2022 - One_run_s keyword introduced for surface studies. All non equivalent atoms of a same layers are calculted alltogether. March 1st 2022 - "Python" keyword introduced which change in the output files, the column names, substituing parenthesis by underscore. February 24th 2022 - Bug fixed for calculations in SRXRD making the calculation scrach when using some compilers February 17th 2022 - Bug fixed for calculations in SRXRD without absorbing atom in bulk February 15th 2022 - 2 Variables not initialized in previous version fixed February 15h 2022 - A bug fixed when using couple of atoms too close with occupancy < 1 - Keyword "Header" introduced giving at the begining of the output files some info about the code version, the date, the edge energy and the convolution parameters. Usefull to be compatible with XASViewer. - Keyword "Rionic" introduced to fix the ionic radius versus the atomic number (effect only for info in the output bav files). - Surface Resonant XRD slightly improved for the taking into account of the self-absorption January 5th 2022 Self-consistence made safer in some cases as in oxyde of tungsten. September 7th 2021 Somme output format error fixed August 27th 2021 - A bug fixed when using keyword "Xan_atom". The code scratched due to a recent modification. - "SCF_smooth" keyword introduced for case where self-consistence is difficult to reach, due to beating effect. August 10th 2021 - Slight improvement of the SCF convergence (rare effect) - Keyword "SCF_smooth" added to use when SCF convergence is difficult to reach - Keyword RXg improved June 29th 2021 2 new keywords, "Weight_co" and "Error", respectively for weighted average between spectra and for the taking into account of the errors in the experimental spectra for the F-factor evaluation. 1 new parameter, "Par_weight_co", to fit the Weight_co parameter. See user's guide. May 28th 2021 3 new parameters for fitting: Par_V_helm, Par_Delta_hel, Par_width_hel May 3rd 2021 - Bug fixed for magnetic calculations without spin-orbit (introduced in last version). - Bug fixed for the COOP printing (some were missing in some cases). - Correction for Hubbard + FDM calculation. April 7th 2021 - Calculations with Hubbard potential improved for C3, C4 and C6 symmetries - Calculation (very) slightly improved when using spinorbit. January 21st 2021 - For material with Ba and Cs atoms, the process of calculation of the Fermi level has been improved. This improvement is in some cases important. - "Helm_mix" and "Helm_lin" keywords introduced for the treatment of Helmholtz layer. - "Full_atom" keyword is now in the manual. This keyword improves in the cases the convergence of the Fermi level evaluation versus the cluster radius. January 1st 2021 "Calculation" keyword modified when using multi-site absorbing atom New parameter: "Abs_U_iso" for fitting of Debye-waller disoacement of the absorbing atom. A bug fixed which was introduced in the previous version for FDM calculation with punctual group "3", "3/m", "4", "4/m", "6" or "6/m". October 8th 2020 More than 100000 atoms can now be taken into account in the input files A change in FDM procedure for the calculation of the number of spherical harmonics of the outersphere. Give very small changes. August 31st 2020 Bug fixed when two atoms with half occupancy on the same site. August 28th 2020 Introduction of Lmax_DOSout keyword to increase the expansion of the atomic basis for the printing of pDOS and COOP. Default basis are now the same. August 25th 2020 Bug fixed when using "Surface" and "Bulk" keywords without resonant diffraction. July 23th 2020 Bug fixed when working in SCF and MPI (very small effect). June 12th 2020 Bug fixed when using "TDDFT" and "Spinorbit" without "Hubbard. Bug introduced the 25th of May ! May 29th 2020 Bug fixed when using Wien2k potential. This bug was introduced last month and was active when non equivalent atoms of the same atomic number was in the structure. May 25th 2020 Bug fixed when using "Hubbard" and "TDDFT" together. May 15th 2020 For H, N, O, F, Cl and rare gaz, the use of "Energpho" keyword shift the enery scale cmoser to the experimental one and closer to the versions before 2016. The use of "File_met" keyword is extended to multiple experimental file cases. May 5th 2020 Another bug fixed by R. Wielcke (ESRF). No effect observed in the benchmark files. April 30th 2020 Numerical and initialization improvements by R. Wilcke (ESRF). April 22nd 2020 Bug fixed by R. Wilcke when using Wien2K potential (from 17th April version) April 21st 2020 "One_run" option made operationnal also for surfaces with bulk. A bug fixed when using "bulk" and "Atom_conf" keywords together. A variable not initialized in the previous version (April 17th) is now initialized (small effect). April 17th 2020 A bug fixed by R. Wilcke ESRF occuping for very large systems, making that the code scrached. Slight improvement in SCF and core level energy calculation. Gives very small effect. February 18th 2020 FOR SRXRD, Helmholtz formula slightly modified to converge to zero in the bulk. January 30th 2020 SCF improved. Most often few effect. Improvement with Ru oxydes. January 13th 2020 Bug for the Coop calculation when spinorbit fixed. December 20th 2020 A bug giving small differences in the DOS for simulations with Eimag is fixed A bug in the DOS writing, when using "Extract" + "Hubbard" keywords fixed 2 symmetry operations added in the cif file reading A bug when using "Directory" keyword fixed November 26th 2019 Again, a numerical problem fixed when using Hubbard keyword... A rare bug fixed for SRXRD and error message about "The absorbing atom is not inside the area of calculation". November 14th 2019 "Hubbard_Z" and "Rcharge_Z" keywords introduced for fixing in an easier way, that is versus the atomic number Z, respectively, the value of the Hubbard parameter, and the radius of the atomic sphere to calculate the charge. A false alert on a non-convinient use of complex harmonics is also fixed. October 29th 2019 Message more clear when not enough memory with library MUMPS. Partial occupancy now possible in bulk, for 2D diffraction. Circular polarization nowpossible in 2D diffraction. E1M1 magnetic component was set to zero, for some times.... It is now corrected. September 27th 2019 COOP with spin-orbit now ok. September 13th 2019 Special option of cif file now readable The manual contains now a section with "Some advices to make the best possible simulation" August 29th 2019 A bug corrected in the DOS calculation when using spin-orbit (from Julys version) July 24th 2019 An unstability for calculation with spin-orbit + imaginary energy, introduced July 14th, is fixed ! July 19th 2019 Output file name for convoluted spectra now automatically contains some parameters values. From the version of 12th June partial screening was taken into account only when specification on orbital was given. This problem is fixed. July 14th 2019 Default output for Density and COOP is now cubic harmonics basis. Harm_cubic keyword is suppressed and replaced by "Harm_tess" to get the classical tesseral (or real) harmics basis. Output format simplified when using Density and COOP. Bug with COOP when using parallel calculation is fixed. July 2nd 2019 Harm_cubic keyword introdusec to get the density of state for cubic harmonics instead of the real (tesseral) one. A modification for Hubbard. June 12th 2019 Probem when using partial screening for the 2nd column of the Mendeleiev table fixed. June 7th 2019 The COOP are now calculated with the Oz axis along the bonds. Dist_coop keyword can be used with both max and min interatomic distances Cif file produced by Vista can now be red. May 22nd 2019 Keyword Ray_max_dirac introduced. A very rare problem of a not found ponctual group fixed. The order of the atoms in the list under "surface" keyword does not matter anymore. April 15th 2019 Keyword "lmaxso_max" introduced. April 12th 2019 Bug fixed when different mean square displacements were used for different atoms. March 29th 2019 Bug fixed when using "XES" and "Eimag" keywords together. Bug fixed when using "Epsii" keyword. Temperature effect now correct for X-ray Raman. March 25th 2019 Bug fixed when using "Surface" and "Film" keywords together. March 14th 2019 A problem related to extremmely small symmetry breaking fixed. Bug for Debye effect when absorbing atoms are magnetic fixed. March 7th 2019 A bug introduced in February when using Eimag and Spinorbit keywords together is fixed. Keyword "Rmtg_Z" introduced. February 15th 2019 Keyword "Check_biref" to check the relative contribution of dichroism and birefringence for simulation of absorption in transmission mode. February 12th 2019 A bug for Coop calculation for ponctual groups using complex spherical harmonics was fixed. E3E3 component has been set to zero for some versions. Now it is ok. Numerical difference when spin-orbit + complex energy Note that a numerical instability when spin-orbit + Hubbard is sometimes still there... Sorry. November 30th 2018 Numerical improvements for simulation of surface resonant diffraction. Bulk atoms calculated first. Sometimes small numerical differences with previous versions, for simulations using FDM. October 24th 2018 Elimination of the numerical singularity in surface resonant diffraction when L odd and integer. October 9th 2018 Improvement of the SCF for heavy atoms (Z > 50...) Keywords Green_bulk and SCF_bulk introduced for surface resonant diffraction September 16th 2018 Surface diffraction: - Bug fixed for non-orthonormal unit cell. - All_conv keyword now working - No_analyser keyword working correctly - Column names modified "s" and "p" are versus the surface and not anymore versus the diffraction plane - XANES is the sum of surface and bulk atom, before it was only surface atoms August 2nd 2018 - A bug when using "Atom" or "Atom_conf" keywords, stoping the job, is fixed (rarely active). - SCF procedure made slightly more efficient when absorbing atom excited (keyword SCFexc). July 20th 2018 It is now possible to specify an atomic configuration with "Atom_conf" keyword on a doping element with keyword "Doping" July 17th and 18th 2018 Bug fixed with X-ray Raman on monocrystal June 27th and 29th 2018 Bug fixed in the writting of cartesian tensors June 21st 2018 - Definition of Euler angles has changed: Now it is 1) rotation about z, 2) rotation about y' (new y) (and not x') 3) rotation about z' (new z) In previous versions last rotation was about x" (second new x) what was not a conventional Euler angle - NRIXS (X-ray Raman) can now being calculated for a monocrystal. See keyword "NRIXS_mono" In the powder case, results are 4 pi smaller than before, but correctly normalized versus calculation on monocrystal. - Some comments in the "bav" file are now given to help the user when using the COOP keyword June 8th 2018 - Lecture of cif file extended - For surfaces, bulk with more than one chemical element is now possible June 5th 2018 - Reading of cif file with atoms with partial occupancy taken into account - Bug fixed for polarization flip calculation (Mat_polar) when broadening is zero - Bug fixed for reading the first line of the indata file, when not a comment May 23th 2018 Energy grid in convolution output optimized May 14th 2018 Bug when using the C3h ponctual group fixed. May 3rd 2018 Helmholtz formulation extended. April 24th 2018 - Calculation of Crystal Orbital Occupancy Polpulation is now possible: keywords COOP, COOP_dist And COOP_atom - Bug fixed when using Hubbard + Spinorbit (or complex spherical orbital) - Minor bug fixed when using spinorbit - Bug fixed in FDMX by J. Bourke March 27th 2018 Slight improvement in thermic effect Cif file reading made more general March 9th 2018 "Abs_B_iso" and "Abs_U_iso" keywords introduced for thermic effect in the convolution part "Atom_B_iso" (replace "Temperature") and "Atom_U_iso" keywords introduced for thermic effect in the main part for diffraction (Bragg peak attenuation, as before), with values transmitted to the convolution part (what is new). Bug fixed for "Dilatorb" keyword. February 15th 2018 Center_s keyword introduced (can be usefull for surfaces). February 10th 2018 A bug fixed when using "Doping" keyword and processing in parallel. February 8th 2018 Minor bugs fixed in convolution. February 7th 2018 It is now possible to calculate the edges of atoms with different atomic number in the same run. A bug fixed when using "extract" (with rare effect). January 19th 2018 Keywords "File_in" and "Conc_gaus" introduced January 10th 2018 Keyword "No_analyzer" introduced Fixing of a problem when using the "0 2 1 3 0 operation mode" for the 2D diffraction case. DAFS_2D keyword made also valid for 3D RXD. --------------------------------------------------------------------------------------- December 20th 2017 One bug fixed when using "Doping" keyword One bug fixed when using "Mat_polar" keyword Reading of cif_file made more general. November 21st 2017 Work on SRXRD - Bulk roughness now included - Possible bug fixed when not using Film_shift keyword - Roughness definition divided by sqrt(2) October 24th 2017 Bug fixed when using Atom_conf in some cases. The case of non rationnal film and bulk unit cells improved in 2D diffraction. October 20th 2017 Calculations with Hubbard made a bit more efficient: space group symmetry is kept true for the equivalent atoms (it is a bit technical...) In practice convergence is better with Hubbard + SCF. October 17th 2017 No more need of "Spacegroup.txt" and "xsect.dat" indata files when running (Sergey Guda). Reading of cif_file more general. October 12th 2017 In 2D diffraction, intensity is now in electron^2 A^-4 Test on unit cell neutrality efficient when screening /= 1 Reading of cif_file better in a specific case. September 4th 2017 Fixing of a problem when using the "0 2 2 3 0 operation mode" for the 2D diffraction case. August 1st 2017 "Mat_polar" and "Sample_thickness" keyword introduced to calculate the transmission through a sample. Comparison of 2 sets of calculated spectra is made easier by the use of keyword "file_met". Reading of cif files made more general (some new symmetry operations are included). July 12th 2017 "Surface_plane" keyword introduced (for absorption correction in bulk RXD). Reading of cif files made more general (some new symmetry operations are included). June 12th 2017 Bug fixed with "Surface" keyword June 5th 2017 "Helmholtz" keyword for Helmholtz layer or counter ion effect is introduced. June 1st 2017 Bug fixed for 2D diffraction when absorbing atom is in the bulk (again !). May 31st 2017 Bug fixed for 2D diffraction when absorbing atom is in the bulk. May 29th 2017 Bug fixed when using "DAFS_2D" keyword. May 22nd 2017 Technical modifications in MPI. Search of ponctual group of highest symmetry improved in some cubic cases. April 12th 2017 Minor bugs fixed. April 7th 2017 Surface and Interface keywords introduced for 2D diffraction. February 28th 2017 Atom_nsph keyword reading was not correct. It is fixed. February 24th 2017 Bug fixed with use of Extract keyword. February 22th 2017 Crossing spin in matrix elements now possible (effect on L23 edges with spinorbit). February 8th 2017 Operation modes included in Surface resonant diffraction, COTA 2014 constant introduced, 1 bug fixed when using "Atom_conf" with "Doping". January 10th 2017 Technical points fixed for Surface Resonant Diffraction --------------------------------------------------------------------------------------- December 20th 2016 All_conv and Abs_before keyword introduced In 2D resonant diffraction, self-absorption for absorber in bulk is energy now dependant. Treatment of self-absorption in 3D resonant diffraction changed (mu calculated with Gamma fixed). December 9th 2016 Very small numerical precision increase. December 7th 2016 Extract keyword improved. Minor bugs fixed. November 21st 2016 Bug fixed when using "Doping" keyword. November 14th 2016 Some technical changes and minor buggs fixed. October 23th 2016 Symmetry made more general when using cif files. lmax_tddft value now optionnal. October 20th 2016 Finally, more often the irregular solution calculated in the way before the October 14th version seems better. This version go back to it by default. "Classic_irreg" keyword let to the calculation with October 14th way. Calculation for resonant 2D diffraction improved and now possible when absorber are also in the bulk. October 14th 2016 One (slight) error fixed in the M1 transition operator. In FDM, scattering amplitude matrix better symmetrized. Irregular solution calculated using a more stable way. Gives very slight change in the Fermi level. Final results are only slightly different. September 9th 2016 Safer check of absorbing atom inside the calculation cluster when One_run. fdmx.f90 is now a separate file (one file more to compile and link). September 7th 2016 FDMX extension made safer for reading indata file September 6th 2016 A bug fixed when FDM + One_run September 1st 2016 Modifications in radius and SCF for when H atoms. Some technical modifications. July 15th 2016 Bug in the reading of occupancy rate in cif files fixed. July 6th 2016 Bug, introduced in June versions in SCF excited option, fixed. June 23rd 2016 Bug, introduced in June versions on the reading of cif files, fixed. June 23rd 2016 Zero energy at K edge set corresponding to the excited absorbing atom when not SCF calculation (gives a slight shift). Spin-orbit E1E1 transition channel included. June 9th 2016 Introduction of Film_zero keyword June 2nd 2016 Zero energy is now set at the Fermi energy. All spectra are thus shifted versus previous version. This new version contains also the extension to 2D film diffraction (see manual). March 1st 2016 Technical modifications. Reading of Cif file without atom_site_occupancy now possible. February 9rd 2016 Parameter p_self_max, for SCF added. February 9rd 2016 Core level is now versus Fermi level (--> better relative shift when more than 1 non equivalent absorber). Slight change in the parameters for SCF. February 3rd 2016 Core level energy better calculated (effect only with SCF). February 1st 2016 Self-consistent option slightly improved. Default options are now 100 iterations max and 0.1 eV step for convergence. January 8th 2016 Automatic reading of the cif files. January 6th 2016 Technical modifications. --------------------------------------------------------------------------------------- December 15th 2015 E1M1 term now analyzed with spherical tensor (one bug corrected also in its evaluation for magnetic system). Polarization defined in the indata not anymore in reduced unit mesh unit, but in the normalized unit cell (one still has to take into account the angles between axis but not the difference in modulus of the unit cell parameters). October 28th 2015 Bug fixed for simulation FDM + Spinorbit with some point group (2/m, 4/m...) Screening keyword does not need anymore the associated use of Atom keyword. October 6th 2015 Edge energies for Z > 93 now complete. September 1st 2015 Bug fixed with "sphere_all" keyword. Double counting of number of atom fixed for Bormann. July 28th 2015 Bug fixed when several adimp or radius July 26th 2015 Bug fixed in MPI. July 24th 2015 NRIXS simulation are included. July 20rd 2015 One (big) bug fixed in core level energy (Epsii) calculation at L23 edges. Introduced in previous version. July 3rd 2015 Speeding up of the FDM solution by Sergey Guda. TDDFT slightly improved. Numerical instability sometimes occurring with Spinorbit + Hubbard fixed. June 5th 2015 Instabilities in TDDFT fixed. April 27 2015 Two variables were not initialized what could make problems on linux systems. April 23 2015 First bug of April 20 was not completely fixed. It is now the case (I hope). April 21 2015 Minor bug fixed when using SCF keyword (sometimes the code stopped at the beginning of the job). April 20 2015 - 2 minor bugs corrected: 1) When using extract keyword on files larger than 1 000 000 lines (no more limit). 2) When using weight to get an average under Polarize keyword, when their sum was zero. April 15 2015 - Introduction of the MUMPS solver to solve the FDM matrix, in collaboration with Guda, Soldatov et al, Rostov group. It is still possible to work like before if compiling with mat_solve_gaussian.f routine in place of mat_solve_MUMPS.f Simulation are up to 40 times faster in FDM with MUMS. Results are the same. - Occupancy rate is now taking into account for atoms at the same site. Scattering matrix is evaluated taking choosing the surrounding atoms corresponding with maximum rate when more than one are at the same position. Sum over xanes and scattering amplitudes corresponds to the occupancy rate. - Fit on occupancy rates is now possible February 13th 2015 - Bug found (with rare effect) when using spinorbit without magnetism. - In order to save memory space, the way of calculation of the variation with energy of the interstitial potential is changed. Give very tiny modification of the calculated spectra. - Modification of the default core-hole width. Follow now precisely Krauze and Oliver. The change is slight for K edge but bigger for L1, L2 and L3 edges. - Fundamental constant values (hbar, bohr, Rydb) given with last precision. January 5th 2015 - Other magnetic punctual groups were not found when rotation was needed. Now it is ok. - Bug recently incorporated for "Crystal_t" keyword fixed. In both cases the code stopped. - Specific bug occurring with gfortran compiler fixed. It needed the suppression of the "Length_word" keyword. --------------------------------------------------------------------------------------- December 22nd 2014 Bug fixed for the symmetry in magnetic system with symmetry 4'/mmm. December 11th 2014 A bug fixed in case of antiferro-magnetic compounds (very special case). November 6th 2014 Calculation of atomic scattering amplitudes (f', f") improved for the L23 edges. Extrapolation included for their calculation, and concatenation of the corresponding files before integration (well, it is rather technical... in other words it is easier for the user). October 29th 2014 A bug fixed (I hope) when spin-orbit + Hubbard. Gave sometimes numerical instabilities. October 24th 2014 A bug fixed in the search of equivalent atoms in magnetic systems for some symmetries. September 19th 2014 A bug fixed in resonant scattering for antiferromagnetic systems. September 5th 2014 A bug found in the magnetic non resonant scattering (for 5 years, gave zero...) September 3rd 2014 A bug found in the linux compiler version (gave NaN...) July 18th 2014 Bug (recent) found with "Hubbard + spinorbit". Keyword "Density_comp" introduced. Keyword "Doping" introduced. April 30th 2014 Bug found on E_cut energy evaluation when excited valence occupation used (very rarely used). April 16th 2014 Bug found in the automatic shift when summing non equivalent atoms. (old bug...) Bug found on keyword "EFermi" on linux. April 7th 2014 Keyword Folder_dat included to choose the directory for spacegroup.txt and xsect.dat files. Routine are now called **.f90 and are in free format. March 28th 2014 Stokes parameters included for resonant diffraction. Right and left definitions reversed (!). A bug corrected for forward scattering calculation, that is (h,k,l) = (0,0,0). Keyword "Folder_dat" included. ------------------------------------------------------------------------------------- December 12th 2013 A bug found in the "CXY" for data from Wien2k. December 10th 2013 Bulk center case now included for potential coming from Wien2k. November 15th 2013 Bug found in case of Perdew-Zang exchange-correlation potential. October 29th 2013 Bug found occurring sometimes for self-consistent calculations in parallel mode. October 1st 2013 Bug found for punctual group with complex representation (as C3, C3h, C4, C4h) with FDM. Bug present from May 2013. September 2013 Formula corrected for the non-resonant magnetic amplitude (error in the Blume formula) Bug corrected in the birefringence correction. Bug (introduced in May) for m3m symmetry when working with FDM (gave 0!) Magnetic dipole transition in E1M1 and M1M1 corrected. Reading of pdb file included (Crystal_p) Reading of orientation matrix and DAFS reflections from experimental files (Dafs_exp) Keywords Z_absorber and Atom_conf included. There is a new file to compile (optic.f) May 27th 2013 Magnetic dipole transition in E1M1 and M1M1 corrected. May 18th 2013 Speediness of the code improved (vs 2013 version). May 3rd 2013 E3E3 term included. April 26th 2013 One bug corrected. April 17th 2013 Bug corrected when Hubbard + Spinorbit. Density of state calculation improved. Minor bugs corrected. Note that there is no more the hubbard.f file to compile. (Hubbard staff is included in other routines). ----------------------------------------------------------------------------------------- November 2012 One bug corrected in case of magnetic calculation using the One_run process. Modification of the interstitial potential in order to make the average in area at distance less than 2.5 Angstroem from any atom (useful in some cases for molecules). July 9th 2012 Optimization of the SCF (better convergence). One bug corrected for magnetic RXD calculation (rare occurrence). June 7th 2012 SCF calculated by default with a fixed magnetic polarization. Hubbard energy correction included in the total energy. May 16th 2012 Bug corrected when Linux + TDDFT (gave an aleatory error message). April 24th 2012 Bug corrected when Hubbard + FDM. April 8th 2012 Bug corrected in option "One_run". February 21th 2012 One output format correction. February 15th 2012 A bug corrected for calculation TDDFT + self-absorption. February 2nd 2012 A bug corrected with spin orbit and imaginary energy. January 31st 2012 Birefringence effect included Self-absorption for RXD improved Interstitial potential calculated in a better way. One_run option included. ----------------------------------------------------------------------------------------- August 12th 2011 Some bugs fixed in the "scan" part for RXD. May 18th 2011 Correction bug on reading of keyword "Self-abs". April 30th 2011 Minor bugs corrected. Default edge width modified for Mn, Sc, V, Ti L23. March 18th 2011 Minor bugs corrected. Detectable only with specific compilers. March 2011 Minor bugs corrected. TDDFT part is by default with spinorbit. In LAPW, atomic radius is by default the Norman one. February 2011 Relative shift of initial states calculated, including magnetic shift. By default, L23 and M45 are now calculated without core-hole. By default, broadenings at L2 and L3 have different widths. Default atomic radius replaced by the Norman radius when the default is too big or too small. Hubbard correction included. TDDFT calculation included with local Kernel. ----------------------------------------------------------------------------------------- August 4th 2010 Correction of a bug for the Wien2k interface when structure is not cubic or tetragonal. For Wien2k interface, no more need in general to modify the number of radius point. Calculation of energy of core state now relativistic. Definition of starting energy for SCF slightly improved. July 6th 2010 Some minor bugs corrected. June 1st 2010 - One bug corrected and existing from version March 2009: the magnetic E1E2 was not calculated! - E1M1 and M1M1 component now calculated. May 11th 2010 - Some bugs corrected in Hubbard and symmetrization in multiple scattering mode. March 22nd 2010 - Symmetrization in the multiple scattering mode in the spin-orbit case (thus calculations faster). - Hubbard correction implemented - TDDFT calculation implemented - Some Variables not initialized, now initialized (gave error with specific compilers). February 1st 2010 Two minor bugs corrected. ----------------------------------------------------------------------------------------- May 2009 One bug corrected in case of punctual symmetry S6. July 2009 2th Some bugs corrected. Convolution slightly modified for XANES. December 2009 Bug corrected in the magnetic case with spin-orbit for trigonal symmetry. Keyword "scan_conv" created to write the output file name of the scan convoluted file. Crossing spin term is now taking into account. This changes very slightly calculations with spin-orbit at L23 and M45 edges. (No differences at K edges). December 31st 2009 Bug corrected in Radial Matrix when two edges for E0 and E2 term. --------------------------------------------------------------------------------------- August 2008 - March 2009 - Self-consistent calculation included. - Some modifications for the evaluation of the muffin-tin radius (in some case values were wrong). - The sign of the E1E2 component is changed for DAFS. - There is no more the nesparam.inc file. There is a new file : scf.f. June and July 2008 - Some other bugs corrected May 2008 - Some bugs corrected April 2008 - sigma polarization defined reverse. - azimuth defined anti-clock wise for the rotation of the crystal around the Q axis. - Atomic potential calculated more precisely. March 2008 - Symmetrization of the multiple scattering calculation (but with spin-orbit). - Calculation of negative energy in multiple scattering. - Photoemission calculation. - Improvement of the MPI. --------------------------------------------------------------------------------------- March-June 2007 - Many modification the program in order to improve the speed when working in FDM model. Real only with the existence of 3 fold axis and sometimes with 4 fold axis. - Non parallel spin axis are now possible - With MPI, results are given continuously during the job and not just at the end. - Different bugs were corrected. 14 February 2007 - In routine Symsite, declaration of base_orth as logical forgotten previously. Gave problem in compilation with some compiler 6 February 2007 - Bug found and corrected for the automatic screening in magnetic configuration when the non-excited electronic configuration is such that there is less than half electron free for one of the spin for the orbital where comes the screening electron (very rare situation). - Establishment of the groups of equivalent atoms made less memory consuming. Previously when the number of non-equivalent atoms was to high one got stack overflow. 19 January 2007 - Bug found and corrected when symmetry plane along y=z (or x=z) and no symmetry plane for y=0 and z=0 (or x=0 and z=0). (occurred just in FDM). 15 January 2007 - Bug found and corrected when 2 fold axis along x (or y) and symmetry plane along y=z (or x=z). (Occurred just in FDM). 10 January 2007 - Abnormal memory increase under MPI on some compiler corrected (by R. Wilcke) - Bad initialization of naltm parameter corrected (previously could stop the program). 8 January 2007 - For 1 year, for the 4f elements, the screening was by default on the 5d, it is now again by default on the 4f. --> This can modify the results comparing with previous version - Better output in bav file to get the atomic electronic configurations.