.Version 6.13.3 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu4.4 computer) .Copyright (C) 1998-2024 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 24 Apr 2012. - ( at 18h11 ) - input file -> /home/gonze/ABINIT/ABINITv6.13.3/trunk/6.13.3-private/tests/v1/Input/t99.in - output file -> t99.out - root for input files -> t98o - root for output files -> t99o Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 1 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 16 mffmem = 1 P mgfft = 20 mkmem = 4 mpssoang= 3 mpw = 416 mqgrid = 3001 natom = 8 nfft = 8000 nkpt = 4 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 0 ================================================================================ P This job should need less than 2.841 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.408 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 1.0263110000E+01 1.0263110000E+01 1.0263110000E+01 Bohr amu 2.80855000E+01 diemac 1.00000000E+00 diemix 3.33333333E-01 ecut 3.99000000E+00 Hartree enunit 2 intxc 1 irdwfk 1 iscf 5 isecur -4 kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00 -1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 -1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 -1.00000000E+00 kptnrm 4.00000000E+00 kptopt 0 P mkmem 4 natom 8 nband 16 ngfft 20 20 20 nkpt 4 nstep 40 nsym 1 ntypat 1 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 2.000000 2.000000 2.000000 2.000000 occopt 0 spgroup 1 tolwfr 1.00000000E-24 typat 1 1 1 1 1 1 1 1 wtk 0.25000 0.25000 0.25000 0.25000 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3577509753E+00 1.3577509753E+00 1.3577509753E+00 0.0000000000E+00 2.7155019506E+00 2.7155019506E+00 1.3577509753E+00 4.0732529259E+00 4.0732529259E+00 2.7155019506E+00 0.0000000000E+00 2.7155019506E+00 4.0732529259E+00 1.3577509753E+00 4.0732529259E+00 2.7155019506E+00 2.7155019506E+00 0.0000000000E+00 4.0732529259E+00 4.0732529259E+00 1.3577509753E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5657775000E+00 2.5657775000E+00 2.5657775000E+00 0.0000000000E+00 5.1315550000E+00 5.1315550000E+00 2.5657775000E+00 7.6973325000E+00 7.6973325000E+00 5.1315550000E+00 0.0000000000E+00 5.1315550000E+00 7.6973325000E+00 2.5657775000E+00 7.6973325000E+00 5.1315550000E+00 5.1315550000E+00 0.0000000000E+00 7.6973325000E+00 7.6973325000E+00 2.5657775000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 2.5000000000E-01 7.5000000000E-01 7.5000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 7.5000000000E-01 7.5000000000E-01 2.5000000000E-01 znucl 14.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - nproc = 1 Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.2631100 0.0000000 0.0000000 G(1)= 0.0974364 0.0000000 0.0000000 R(2)= 0.0000000 10.2631100 0.0000000 G(2)= 0.0000000 0.0974364 0.0000000 R(3)= 0.0000000 0.0000000 10.2631100 G(3)= 0.0000000 0.0000000 0.0974364 Unit cell volume ucvol= 1.0810280E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 3.990 => boxcut(ratio)= 2.16720 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv6.13.3/trunk/6.13.3-private/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv6.13.3/trunk/6.13.3-private/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994 - 14.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg pspatm : epsatm= 1.43386982 --- l ekb(1:nproj) --> 0 3.287949 1 1.849886 pspatm: atomic psp has been read and splines computed 3.67070674E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t98o_WFK P newkpt: treating 16 bands with npw= 416 for ikpt= 1 by node 0 P newkpt: treating 16 bands with npw= 416 for ikpt= 2 by node 0 P newkpt: treating 16 bands with npw= 416 for ikpt= 3 by node 0 P newkpt: treating 16 bands with npw= 416 for ikpt= 4 by node 0 setup2: Arith. and geom. avg. npw (full set) are 416.000 416.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -35.324344375340 -3.532E+01 9.944E-25 2.914E-22 At SCF step 1 max residual= 9.94E-25 < tolwfr= 1.00E-24 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.34163423E-04 sigma(3 2)= 1.87271907E-15 sigma(2 2)= 2.34163423E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.34163423E-04 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 7.8008E-25; max= 9.9441E-25 0.2500 0.2500 0.2500 1 9.94409E-25 kpt; spin; max resid(k); each band: 9.43E-25 9.01E-25 8.20E-25 8.34E-25 8.62E-25 3.02E-25 8.30E-25 8.63E-25 9.94E-25 9.59E-25 2.29E-25 9.18E-25 7.96E-25 9.04E-25 8.96E-25 8.45E-25 -0.2500 0.2500 0.2500 1 9.86848E-25 kpt; spin; max resid(k); each band: 9.38E-25 8.24E-25 9.08E-25 8.42E-25 9.87E-25 8.79E-25 7.90E-25 8.45E-25 9.18E-25 9.64E-25 9.62E-25 9.40E-25 9.04E-25 9.03E-25 9.79E-25 8.39E-25 0.2500 -0.2500 0.2500 1 9.29035E-25 kpt; spin; max resid(k); each band: 9.29E-25 9.05E-25 8.87E-25 8.90E-25 7.99E-25 7.73E-25 7.86E-25 2.81E-25 3.21E-25 2.79E-25 2.54E-25 8.21E-25 8.18E-25 8.08E-25 7.73E-25 8.38E-25 0.2500 0.2500 -0.2500 1 9.59903E-25 kpt; spin; max resid(k); each band: 9.53E-25 8.84E-25 8.37E-25 8.13E-25 8.21E-25 8.35E-25 9.60E-25 9.37E-25 2.58E-25 2.52E-25 2.20E-25 8.14E-25 2.67E-25 8.72E-25 7.90E-25 9.29E-25 reduced coordinates (array xred) for 8 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 0.000000000000 0.500000000000 0.500000000000 0.250000000000 0.750000000000 0.750000000000 0.500000000000 0.000000000000 0.500000000000 0.750000000000 0.250000000000 0.750000000000 0.500000000000 0.500000000000 0.000000000000 0.750000000000 0.750000000000 0.250000000000 rms dE/dt= 4.4799E-12; max dE/dt= 1.0344E-11; dE/dt below (all hartree) 1 -0.000000000002 0.000000000005 -0.000000000000 2 -0.000000000006 -0.000000000005 -0.000000000003 3 -0.000000000003 -0.000000000005 0.000000000002 4 -0.000000000005 0.000000000003 0.000000000001 5 0.000000000003 0.000000000004 0.000000000002 6 0.000000000010 -0.000000000003 0.000000000002 7 0.000000000002 -0.000000000006 -0.000000000002 8 0.000000000010 0.000000000004 -0.000000000001 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35775097531303 1.35775097531303 1.35775097531303 3 0.00000000000000 2.71550195062606 2.71550195062606 4 1.35775097531303 4.07325292593909 4.07325292593909 5 2.71550195062606 0.00000000000000 2.71550195062606 6 4.07325292593909 1.35775097531303 4.07325292593909 7 2.71550195062606 2.71550195062606 0.00000000000000 8 4.07325292593909 4.07325292593909 1.35775097531303 cartesian forces (hartree/bohr) at end: 1 0.00000000000035 -0.00000000000052 0.00000000000002 2 0.00000000000067 0.00000000000044 0.00000000000030 3 0.00000000000042 0.00000000000044 -0.00000000000022 4 0.00000000000059 -0.00000000000032 -0.00000000000005 5 -0.00000000000015 -0.00000000000042 -0.00000000000014 6 -0.00000000000089 0.00000000000024 -0.00000000000014 7 -0.00000000000011 0.00000000000059 0.00000000000016 8 -0.00000000000088 -0.00000000000044 0.00000000000007 frms,max,avg= 4.3079179E-13 8.9038834E-13 -1.175E-13 3.082E-14 -1.049E-14 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000001800 -0.00000000002676 0.00000000000086 2 0.00000000003433 0.00000000002241 0.00000000001532 3 0.00000000002171 0.00000000002265 -0.00000000001156 4 0.00000000003057 -0.00000000001631 -0.00000000000244 5 -0.00000000000771 -0.00000000002174 -0.00000000000723 6 -0.00000000004579 0.00000000001220 -0.00000000000711 7 -0.00000000000573 0.00000000003034 0.00000000000832 8 -0.00000000004539 -0.00000000002279 0.00000000000384 frms,max,avg= 2.2152202E-11 4.5785606E-11 -6.041E-12 1.585E-12 -5.393E-13 e/A length scales= 10.263110000000 10.263110000000 10.263110000000 bohr = 5.431003901252 5.431003901252 5.431003901252 angstroms prteigrs : about to open file t99o_EIG Fermi (or HOMO) energy (hartree) = 0.18648 Average Vxc (hartree)= -0.35250 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.19034 -0.12056 -0.12056 -0.12056 -0.01706 -0.01706 -0.01706 0.07092 0.08290 0.08290 0.08290 0.13161 0.13161 0.13161 0.18648 0.18648 kpt# 2, nband= 16, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -0.19034 -0.12056 -0.12056 -0.12056 -0.01706 -0.01706 -0.01706 0.07092 0.08290 0.08290 0.08290 0.13161 0.13161 0.13161 0.18648 0.18648 kpt# 3, nband= 16, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -0.19034 -0.12056 -0.12056 -0.12056 -0.01706 -0.01706 -0.01706 0.07092 0.08290 0.08290 0.08290 0.13161 0.13161 0.13161 0.18648 0.18648 kpt# 4, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -0.19034 -0.12056 -0.12056 -0.12056 -0.01706 -0.01706 -0.01706 0.07092 0.08290 0.08290 0.08290 0.13161 0.13161 0.13161 0.18648 0.18648 Fermi (or HOMO) energy (eV) = 5.07446 Average Vxc (eV)= -9.59197 Eigenvalues ( eV ) for nkpt= 4 k points: kpt# 1, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.17931 -3.28069 -3.28069 -3.28069 -0.46422 -0.46422 -0.46422 1.92978 2.25582 2.25582 2.25582 3.58131 3.58131 3.58131 5.07446 5.07446 kpt# 2, nband= 16, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -5.17931 -3.28069 -3.28069 -3.28069 -0.46422 -0.46422 -0.46422 1.92978 2.25582 2.25582 2.25582 3.58131 3.58131 3.58131 5.07446 5.07446 kpt# 3, nband= 16, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -5.17931 -3.28069 -3.28069 -3.28069 -0.46422 -0.46422 -0.46422 1.92978 2.25582 2.25582 2.25582 3.58131 3.58131 3.58131 5.07446 5.07446 kpt# 4, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -5.17931 -3.28069 -3.28069 -3.28069 -0.46422 -0.46422 -0.46422 1.92978 2.25582 2.25582 2.25582 3.58131 3.58131 3.58131 5.07446 5.07446 Total charge density [el/Bohr^3] , Maximum= 8.3897E-02 at reduced coord. 0.1000 0.9000 0.9000 ,Next maximum= 8.3897E-02 at reduced coord. 0.4000 0.6000 0.9000 , Minimum= 3.2117E-03 at reduced coord. 0.5000 0.0000 0.0000 ,Next minimum= 3.2117E-03 at reduced coord. 0.0000 0.5000 0.0000 , Integrated= 3.2000E+01 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.18447885057560E+01 Hartree energy = 2.16588554348773E+00 XC energy = -1.41268203450159E+01 Ewald energy = -3.35916768723201E+01 PspCore energy = 3.39557039532177E-01 Loc. psp. energy= -1.00254196969025E+01 NL psp energy= 8.06934145012260E+00 >>>>>>>>> Etotal= -3.53243443753401E+01 Other information on the energy : Total energy(eV)= -9.61224294400212E+02 ; Band energy (Ha)= 9.6842321550E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.34163423E-04 sigma(3 2)= 1.87271907E-15 sigma(2 2)= 2.34163423E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.34163423E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -6.8893E+00 GPa] - sigma(1 1)= 6.88932461E+00 sigma(3 2)= 5.50972879E-11 - sigma(2 2)= 6.88932460E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.88932460E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0263110000E+01 1.0263110000E+01 1.0263110000E+01 Bohr amu 2.80855000E+01 diemac 1.00000000E+00 diemix 3.33333333E-01 ecut 3.99000000E+00 Hartree enunit 2 etotal -3.5324344375E+01 fcart 3.4998948746E-13 -5.2034928798E-13 1.6756460124E-14 6.6760286485E-13 4.3575655983E-13 2.9787039966E-13 4.2228163416E-13 4.4045858373E-13 -2.2474958775E-13 5.9445426916E-13 -3.1708560224E-13 -4.7423554447E-14 -1.4985521786E-13 -4.2281459218E-13 -1.4061032189E-13 -8.9038834406E-13 2.3727709852E-13 -1.3825033460E-13 -1.1137320075E-13 5.9000613986E-13 1.6179797814E-13 -8.8271149296E-13 -4.4324889953E-13 7.4608960764E-14 intxc 1 irdwfk 1 iscf 5 isecur -4 kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00 -1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 -1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 -1.00000000E+00 kptnrm 4.00000000E+00 kptopt 0 P mkmem 4 natom 8 nband 16 ngfft 20 20 20 nkpt 4 nstep 40 nsym 1 ntypat 1 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 2.000000 2.000000 2.000000 2.000000 occopt 0 spgroup 1 strten 2.3416342328E-04 2.3416342323E-04 2.3416342319E-04 1.8727190675E-15 0.0000000000E+00 0.0000000000E+00 tolwfr 1.00000000E-24 typat 1 1 1 1 1 1 1 1 wtk 0.25000 0.25000 0.25000 0.25000 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3577509753E+00 1.3577509753E+00 1.3577509753E+00 0.0000000000E+00 2.7155019506E+00 2.7155019506E+00 1.3577509753E+00 4.0732529259E+00 4.0732529259E+00 2.7155019506E+00 0.0000000000E+00 2.7155019506E+00 4.0732529259E+00 1.3577509753E+00 4.0732529259E+00 2.7155019506E+00 2.7155019506E+00 0.0000000000E+00 4.0732529259E+00 4.0732529259E+00 1.3577509753E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5657775000E+00 2.5657775000E+00 2.5657775000E+00 0.0000000000E+00 5.1315550000E+00 5.1315550000E+00 2.5657775000E+00 7.6973325000E+00 7.6973325000E+00 5.1315550000E+00 0.0000000000E+00 5.1315550000E+00 7.6973325000E+00 2.5657775000E+00 7.6973325000E+00 5.1315550000E+00 5.1315550000E+00 0.0000000000E+00 7.6973325000E+00 7.6973325000E+00 2.5657775000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 2.5000000000E-01 7.5000000000E-01 7.5000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 7.5000000000E-01 7.5000000000E-01 2.5000000000E-01 znucl 14.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. [1] ABINIT : First-principles approach of materials and nanosystem properties. X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger Computer Phys. Comm. 180, 2582-2615 (2009). Comment : the third generic paper describing the ABINIT project. Note that a version of this paper, that is not formatted for Computer Phys. Comm. is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf . The licence allows the authors to put it on the Web. [2] A brief introduction to the ABINIT software package. X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. Z. Kristallogr. 220, 558-562 (2005). Comment : the second generic paper describing the ABINIT project. Note that this paper should be cited especially if you are using the GW part of ABINIT, as several authors of this part are not in the list of authors of the first or third paper. The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf. Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, the licence allows the authors to put it on the Web). And optionally : [3] First-principles computation of material properties : the ABINIT software project. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan. Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7 Comment : the original paper describing the ABINIT project. [4] Fast radix 2, 3, 4 and 5 kernels for Fast Fourier Transformations on computers with overlapping multiply-add instructions. S. Goedecker, SIAM J. on Scientific Computing 18, 1605 (1997). [5] Towards a potential-based conjugate gradient algorithm for order-N self-consistent total energy calculations. X. Gonze, Phys. Rev. B 54, 4383 (1996). Comment : The potential-based conjugate-gradient algorithm, used when iscf=5, is not published. However, many elements of this algorithm have been explained in the paper above. - - Proc. 0 individual time (sec): cpu= 0.5 wall= 0.5 ================================================================================ Calculation completed. .Delivered 3 WARNINGs and 5 COMMENTs to log file. +Overall time at end (sec) : cpu= 0.5 wall= 0.5