.Version 8.10.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu7.3 computer) .Copyright (C) 1998-2018 ABINIT group . ABINIT 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 https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Tue 10 Dec 2019. - ( at 15h24 ) - input file -> tudet_2.in - output file -> tudet_2.out - root for input files -> tudet_1o - root for output files -> tudet_2o Symmetries : space group Pm m 2 (# 25); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 72 mpssoang = 3 mqgrid = 5513 natom = 24 nloc_mem = 2 nspden = 2 nspinor = 1 nsppol = 2 nsym = 4 n1xccc = 1 ntypat = 3 occopt = 4 xclevel = 1 - mband = 120 mffmem = 1 mkmem = 8 mpw = 2592 nfft = 43200 nkpt = 8 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 120 nfftf = 184320 ================================================================================ P This job should need less than 160.133 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 75.940 Mbytes ; DEN or POT disk file : 2.815 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 7.8500000000E+00 2.7380000000E+01 1.0960000000E+01 Bohr amu 1.37327000E+02 5.86900000E+01 1.89984032E+01 atvshift 0.00367 0.00367 0.00367 0.00367 0.00367 0.00367 0.00367 0.00367 0.00367 0.00367 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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tsmear 1.83746627E-03 Hartree typat 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 usepawu 1 useylm 1 wtk 0.29630 0.14815 0.14815 0.07407 0.14815 0.07407 0.07407 0.03704 xangst 4.4098155387E-16 5.1051540391E+00 2.0966212675E+00 8.8053515056E-16 9.3837179321E+00 4.9965123706E+00 2.0770205437E+00 1.2349590025E+01 2.0966212675E+00 2.0770205437E+00 2.1392819465E+00 4.9965123706E+00 1.9213349939E-16 1.2580687533E+00 1.8797094130E+00 1.1028191642E-15 1.3230803218E+01 4.7796005161E+00 2.0770205437E+00 8.5025047389E+00 1.8797094130E+00 2.0770205437E+00 5.9863672323E+00 4.7796005161E+00 2.5284844723E-17 4.1293285118E-01 0.0000000000E+00 1.0394698073E-15 1.4075939120E+01 2.8998911031E+00 2.0770205437E+00 7.6573688368E+00 0.0000000000E+00 2.0770205437E+00 6.8315031344E+00 2.8998911031E+00 3.5967800978E-16 2.4254371680E+00 3.4485504998E+00 7.7226803962E-16 1.2063434803E+01 5.4865939670E-01 2.0770205437E+00 9.6698731536E+00 3.4485504998E+00 2.0770205437E+00 4.8189988176E+00 5.4865939670E-01 2.1989490640E-16 2.8731433119E+00 7.1801303712E-01 9.3279098236E-16 1.1615728659E+01 3.6179041402E+00 2.0770205437E+00 1.0117579297E+01 7.1801303712E-01 2.0770205437E+00 4.3712926737E+00 3.6179041402E+00 6.2301075843E-16 8.3644257890E+00 1.8101120265E+00 6.6341868351E-16 6.1244461822E+00 4.7100031296E+00 2.0770205437E+00 1.1199898034E+00 1.8101120265E+00 2.0770205437E+00 1.3368882168E+01 4.7100031296E+00 xcart 8.3333436647E-16 9.6473430000E+00 3.9620400000E+00 1.6639702849E-15 1.7732657000E+01 9.4420400000E+00 3.9250000000E+00 2.3337343000E+01 3.9620400000E+00 3.9250000000E+00 4.0426570000E+00 9.4420400000E+00 3.6307969480E-16 2.3774054000E+00 3.5521360000E+00 2.0840261945E-15 2.5002594600E+01 9.0321360000E+00 3.9250000000E+00 1.6067405400E+01 3.5521360000E+00 3.9250000000E+00 1.1312594600E+01 9.0321360000E+00 4.7781431839E-17 7.8033000000E-01 0.0000000000E+00 1.9643132592E-15 2.6599670000E+01 5.4800000000E+00 3.9250000000E+00 1.4470330000E+01 0.0000000000E+00 3.9250000000E+00 1.2909670000E+01 5.4800000000E+00 6.7969293450E-16 4.5834120000E+00 6.5168160000E+00 1.4593750961E-15 2.2796588000E+01 1.0368160000E+00 3.9250000000E+00 1.8273412000E+01 6.5168160000E+00 3.9250000000E+00 9.1065880000E+00 1.0368160000E+00 4.1554115112E-16 5.4294540000E+00 1.3568480000E+00 1.7627194959E-15 2.1950546000E+01 6.8368480000E+00 3.9250000000E+00 1.9119454000E+01 1.3568480000E+00 3.9250000000E+00 8.2605460000E+00 6.8368480000E+00 1.1773197113E-15 1.5806474000E+01 3.4206160000E+00 1.2536796233E-15 1.1573526000E+01 8.9006160000E+00 3.9250000000E+00 2.1164740000E+00 3.4206160000E+00 3.9250000000E+00 2.5263526000E+01 8.9006160000E+00 xred 1.9329409730E-32 3.5235000000E-01 3.6150000000E-01 2.9747378729E-32 6.4765000000E-01 8.6150000000E-01 5.0000000000E-01 8.5235000000E-01 3.6150000000E-01 5.0000000000E-01 1.4765000000E-01 8.6150000000E-01 -3.0651636165E-33 8.6830000000E-02 3.2410000000E-01 3.4703656280E-32 9.1317000000E-01 8.2410000000E-01 5.0000000000E-01 5.8683000000E-01 3.2410000000E-01 5.0000000000E-01 4.1317000000E-01 8.2410000000E-01 8.7751490748E-34 2.8500000000E-02 0.0000000000E+00 1.0417968999E-32 9.7150000000E-01 5.0000000000E-01 5.0000000000E-01 5.2850000000E-01 0.0000000000E+00 5.0000000000E-01 4.7150000000E-01 5.0000000000E-01 1.0944960169E-32 1.6740000000E-01 5.9460000000E-01 2.3446880352E-32 8.3260000000E-01 9.4600000000E-02 5.0000000000E-01 6.6740000000E-01 5.9460000000E-01 5.0000000000E-01 3.3260000000E-01 9.4600000000E-02 7.3471684692E-33 1.9830000000E-01 1.2380000000E-01 -7.0780359707E-33 8.0170000000E-01 6.2380000000E-01 5.0000000000E-01 6.9830000000E-01 1.2380000000E-01 5.0000000000E-01 3.0170000000E-01 6.2380000000E-01 2.2408642899E-32 5.7730000000E-01 3.1210000000E-01 3.2444071596E-32 4.2270000000E-01 8.1210000000E-01 5.0000000000E-01 7.7300000000E-02 3.1210000000E-01 5.0000000000E-01 9.2270000000E-01 8.1210000000E-01 znucl 56.00000 28.00000 9.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - nproc = 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)= 7.8500000 0.0000000 0.0000000 G(1)= 0.1273885 0.0000000 0.0000000 R(2)= 0.0000000 27.3800000 0.0000000 G(2)= 0.0000000 0.0365230 0.0000000 R(3)= 0.0000000 0.0000000 10.9600000 G(3)= 0.0000000 0.0000000 0.0912409 Unit cell volume ucvol= 2.3556657E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 72 30 ecut(hartree)= 8.000 => boxcut(ratio)= 2.00101 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 120 48 ecut(hartree)= 20.000 => boxcut(ratio)= 2.02488 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is 56-Ba.LDA-PW-paw.abinit - pspatm: opening atomic psp file 56-Ba.LDA-PW-paw.abinit - Paw atomic data for element Ba - Generated with atompaw v4.1.0.5 by F. Jollet and M.Torrent - 56.00000 10.00000 20191129 znucl, zion, pspdat 7 7 2 0 1101 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw5 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.31518568 5 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1101 , AA= 0.15658E-03 BB= 0.87685E-02 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1096 , AA= 0.15658E-03 BB= 0.87685E-02 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1218 , AA= 0.15658E-03 BB= 0.87685E-02 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1262 , AA= 0.15658E-03 BB= 0.87685E-02 - mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1351 , AA= 0.15658E-03 BB= 0.87685E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 2.01210979 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 Radial grid used for pseudo valence density is grid 5 Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is 28-Ni.LDA-PW-paw.abinit - pspatm: opening atomic psp file 28-Ni.LDA-PW-paw.abinit - Paw atomic data for element Ni - Generated with atompaw v4.1.0.5 by F. Jollet and M.Torrent - 28.00000 18.00000 20191129 znucl, zion, pspdat 7 7 2 0 1051 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw5 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 1.81432190 5 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1051 , AA= 0.29784E-03 BB= 0.83395E-02 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1046 , AA= 0.29784E-03 BB= 0.83395E-02 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1066 , AA= 0.29784E-03 BB= 0.83395E-02 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1250 , AA= 0.29784E-03 BB= 0.83395E-02 - mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1307 , AA= 0.29784E-03 BB= 0.83395E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.60094920 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 Radial grid used for pseudo valence density is grid 5 Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed - pspini: atom type 3 psp file is 09-F.LDA-PW-paw.abinit - pspatm: opening atomic psp file 09-F.LDA-PW-paw.abinit - Paw atomic data for element F - Generated with atompaw v4.1.0.5 by F. Jollet and M.Torrent - 9.00000 7.00000 20191129 znucl, zion, pspdat 7 7 1 0 1316 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw5 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.40288605 5 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1316 , AA= 0.65105E-03 BB= 0.58595E-02 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1311 , AA= 0.65105E-03 BB= 0.58595E-02 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1392 , AA= 0.65105E-03 BB= 0.58595E-02 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1646 , AA= 0.65105E-03 BB= 0.58595E-02 - mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1665 , AA= 0.65105E-03 BB= 0.58595E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.20455331 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 Radial grid used for pseudo valence density is grid 5 Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 9.29815252E+04 ecore*ucvol(ha*bohr**3) --------------------------------------------------------------------------------