vasp.4.6.26 15Dec04 complex executed on LinuxIFC date 2007.11.26 20:29:32 serial version -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW H 06May1998 POTCAR: PAW H 06May1998 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 PAW H 06May1998 : energy of atom 1 EATOM= -12.1334 kinetic energy error for atom= 0.0782 (will be added to EATOM!!) EXHCAR: internal setup exchange correlation table for LEXCH = 2 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 POSCAR: 10x10x10 Ang. cubic cell positions in direct lattice No initial velocities read in -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.500 0.500 0.500- LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Subroutine PRICEL returns: Original cell was already a primitive cell. Analysis of symmetry for initial positions (statically): Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry O_h . Analysis of symmetry for dynamics (positions and initial velocities): Subroutine DYNSYM returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial space group operations (whereof 48 operations were pure point group operations) and found also 1 'primitive' translations The dynamic configuration has the point symmetry O_h . Analysis of magnetic symmetry: Subroutine MAGSYM returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial space group operations (whereof 48 operations were pure point group operations) and found also 1 'primitive' translations The magnetic configuration has the point symmetry O_h . KPOINTS: Gamma point k-points in cartesian coordinates -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-Points NKPTS = 1 number of bands NBANDS= 5 number of dos NEDOS = 301 number of ions NIONS = 1 non local maximal LDIM = 3 non local SUM 2l+1 LMDIM = 5 total plane-waves NPLWV = 157464 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 965 dimension x,y,z NGX = 54 NGY = 54 NGZ = 54 dimension x,y,z NGXF= 108 NGYF= 108 NGZF= 108 support grid NGXF= 108 NGYF= 108 NGZF= 108 ions per type = 1 NGX,Y,Z is equivalent to a cutoff of 8.98, 8.98, 8.98 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.95, 17.95, 17.95 a.u. I would recommend the setting: dimension x,y,z NGX = 52 NGY = 52 NGZ = 52 SYSTEM = H chain POSCAR = 10x10x10 Ang. cubic cell Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura medium, high low ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 250.0 eV 18.37 Ry 4.29 a.u. 12.89 12.89 12.89*2*pi/ulx,y,z ENINI = 250.0 initial cutoff ENAUG = 400.0 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-03 stopping-criterion for ELM LREAL = F real-space projection LCOMPAT= F compatible to vasp.4.4 LREAL_COMPAT= F compatible to vasp.4.5.1-3 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 0 Vosko Wilk Nusair interpolation ROPT = 0.00000 Ionic relaxation EDIFFG = -.3E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 10 steps in history (QN), initial steepest desc. (CG) ISIF = 0 stress and relaxation IWAVPR = 0 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 1 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.10 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.229E-26a.u. NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 1.00 Ionic Valenz ZVAL = 1.00 Atomic Wigner-Seitz radii RWIGS = -1.00 NELECT = 1.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS ISMEAR = 0; SIGMA = 0.01 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.50E-05 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.10 timestep for ELM volume/ion in A,a.u. = 1000.00 6748.33 Fermi-wavevector in a.u.,eV,Ry = 0.163710 0.364649 0.026801 Second variation LSECVAR= F do a second variation Write flags LWAVE = F write WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, local potential LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT) Dipole corrections IDIPOL = 0 1-x, 2-y, 3-z LDIPOL = F correct potential -------------------------------------------------------------------------------------------------------- Static calculation charge density will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase performe sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 4 reciprocal scheme for non local part calculate Harris-corrections to forces (improved forces if not selfconsistent) use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.01 -------------------------------------------------------------------------------------------------------- energy-cutoff : 250.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Gamma point 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Gamma point 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.50000000 0.50000000 0.50000000 position of ions in cartesian coordinates (Angst): 5.00000000 5.00000000 5.00000000 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.00000.00000.0000 plane waves: 9045 maximum number of plane-waves: 9045 maximal index in each direction: IXMAX= 12 IYMAX= 12 IZMAX= 12 IXMIN=-12 IYMIN=-12 IZMIN=-12 NGX is ok and might be reduce to 50 NGY is ok and might be reduce to 50 NGZ is ok and might be reduce to 50 For storing wavefunctions 1.45 MBYTES are necessary For predicting wavefunctions 24.58 MBYTES are necessary Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 25 NGZ = 25 (NGX =108 NGY =108 NGZ =108) gives a total of 15625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1.0000000 magnetization 1.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 739 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- LOOP: VPU time 2.39: CPU time 2.36 eigenvalue-minimisations : 20 total energy-change (2. order) : 0.2097368E+01 (-0.8448012E+01) number of electron 1.0000000 magnetization 1.0000000 augmentation part 1.0000000 magnetization 1.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.00238712 Ewald energy TEWEN = -2.04282400 -1/2 Hartree DENC = -5.67508342 -V(xc)+E(xc) XCENC = 2.28865131 PAW double counting = 0.67522448 -0.67995517 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -4.52623880 atomic energy EATOM = 12.05520616 --------------------------------------------------- free energy TOTEN = 2.09736767 eV energy without entropy = 2.09736767 energy(sigma->0) = 2.09736767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- LOOP: VPU time 1.61: CPU time 1.57 eigenvalue-minimisations : 30 total energy-change (2. order) :-0.2944388E+01 (-0.2944388E+01) number of electron 1.0000000 magnetization 1.0000000 augmentation part 1.0000000 magnetization 1.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.00238712 Ewald energy TEWEN = -2.04282400 -1/2 Hartree DENC = -5.67508342 -V(xc)+E(xc) XCENC = 2.28865131 PAW double counting = 0.67522448 -0.67995517 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -7.47062673 atomic energy EATOM = 12.05520616 --------------------------------------------------- free energy TOTEN = -0.84702025 eV energy without entropy = -0.84702025 energy(sigma->0) = -0.84702025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- LOOP: VPU time 1.41: CPU time 1.37 eigenvalue-minimisations : 25 total energy-change (2. order) :-0.4313166E-01 (-0.4313166E-01) number of electron 1.0000000 magnetization 1.0000000 augmentation part 1.0000000 magnetization 1.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.00238712 Ewald energy TEWEN = -2.04282400 -1/2 Hartree DENC = -5.67508342 -V(xc)+E(xc) XCENC = 2.28865131 PAW double counting = 0.67522448 -0.67995517 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -7.51375839 atomic energy EATOM = 12.05520616 --------------------------------------------------- free energy TOTEN = -0.89015191 eV energy without entropy = -0.89015191 energy(sigma->0) = -0.89015191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- LOOP: VPU time 1.42: CPU time 1.37 eigenvalue-minimisations : 25 total energy-change (2. order) :-0.4269968E-04 (-0.4269968E-04) number of electron 1.0000000 magnetization 1.0000000 augmentation part 1.0000000 magnetization 1.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.00238712 Ewald energy TEWEN = -2.04282400 -1/2 Hartree DENC = -5.67508342 -V(xc)+E(xc) XCENC = 2.28865131 PAW double counting = 0.67522448 -0.67995517 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -7.51380109 atomic energy EATOM = 12.05520616 --------------------------------------------------- free energy TOTEN = -0.89019461 eV energy without entropy = -0.89019461 energy(sigma->0) = -0.89019461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- LOOP: VPU time 2.45: CPU time 2.42 eigenvalue-minimisations : 20 total energy-change (2. order) :-0.3027098E-06 (-0.3027098E-06) number of electron 0.9999995 magnetization 0.9999998 augmentation part 0.0124515 magnetization 0.0124518 Broyden mixing: rms(total) = 0.48087E-01 rms(broyden)= 0.45434E-01 rms(prec ) = 0.54181E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.00238712 Ewald energy TEWEN = -2.04282400 -1/2 Hartree DENC = -5.67508342 -V(xc)+E(xc) XCENC = 2.28865131 PAW double counting = 0.67522448 -0.67995517 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -7.51380139 atomic energy EATOM = 12.05520616 --------------------------------------------------- free energy TOTEN = -0.89019492 eV energy without entropy = -0.89019492 energy(sigma->0) = -0.89019492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- LOOP: VPU time 4.02: CPU time 4.01 eigenvalue-minimisations : 22 total energy-change (2. order) : 0.1632211E+00 (-0.7635976E-05) number of electron 0.9999995 magnetization 0.9999996 augmentation part 0.0124430 magnetization 0.0124432 Broyden mixing: rms(total) = 0.25546E-01 rms(broyden)= 0.25344E-01 rms(prec ) = 0.32075E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7125 0.7125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.00238712 Ewald energy TEWEN = -2.04282400 -1/2 Hartree DENC = -5.79150100 -V(xc)+E(xc) XCENC = 2.46679886 PAW double counting = 0.58435326 -0.58939787 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -7.41199632 atomic energy EATOM = 12.05520616 --------------------------------------------------- free energy TOTEN = -0.72697380 eV energy without entropy = -0.72697380 energy(sigma->0) = -0.72697380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- LOOP: VPU time 4.03: CPU time 4.02 eigenvalue-minimisations : 22 total energy-change (2. order) :-0.1080221E+00 (-0.3920845E-04) number of electron 0.9999995 magnetization 0.9999995 augmentation part 0.0123907 magnetization 0.0123907 Broyden mixing: rms(total) = 0.13348E-01 rms(broyden)= 0.13323E-01 rms(prec ) = 0.18535E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3239 0.6943 1.9535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.00238712 Ewald energy TEWEN = -2.04282400 -1/2 Hartree DENC = -5.86355160 -V(xc)+E(xc) XCENC = 2.39481765 PAW double counting = 0.77564806 -0.78081490 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -7.37586437 atomic energy EATOM = 12.05520616 --------------------------------------------------- free energy TOTEN = -0.83499589 eV energy without entropy = -0.83499589 energy(sigma->0) = -0.83499589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- LOOP: VPU time 3.98: CPU time 3.97 eigenvalue-minimisations : 21 total energy-change (2. order) :-0.4362638E-01 (-0.5619143E-04) number of electron 0.9999995 magnetization 0.9999995 augmentation part 0.0123243 magnetization 0.0123242 Broyden mixing: rms(total) = 0.27628E-02 rms(broyden)= 0.27310E-02 rms(prec ) = 0.39187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2813 2.3975 0.7894 0.6570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.00238712 Ewald energy TEWEN = -2.04282400 -1/2 Hartree DENC = -5.99534852 -V(xc)+E(xc) XCENC = 2.38856068 PAW double counting = 0.84599104 -0.85139484 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -7.28119991 atomic energy EATOM = 12.05520616 --------------------------------------------------- free energy TOTEN = -0.87862227 eV energy without entropy = -0.87862227 energy(sigma->0) = -0.87862227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- LOOP: VPU time 3.97: CPU time 3.96 eigenvalue-minimisations : 21 total energy-change (2. order) :-0.2982880E-02 (-0.2286383E-05) number of electron 0.9999995 magnetization 0.9999995 augmentation part 0.0123197 magnetization 0.0123197 Broyden mixing: rms(total) = 0.13962E-02 rms(broyden)= 0.13928E-02 rms(prec ) = 0.26014E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2283 2.3939 0.6561 0.7185 1.1449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.00238712 Ewald energy TEWEN = -2.04282400 -1/2 Hartree DENC = -6.00573811 -V(xc)+E(xc) XCENC = 2.38956637 PAW double counting = 0.86645951 -0.87183673 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -7.27482546 atomic energy EATOM = 12.05520616 --------------------------------------------------- free energy TOTEN = -0.88160515 eV energy without entropy = -0.88160515 energy(sigma->0) = -0.88160515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- LOOP: VPU time 3.94: CPU time 3.92 eigenvalue-minimisations : 20 total energy-change (2. order) :-0.4276786E-02 (-0.2039435E-05) number of electron 0.9999995 magnetization 0.9999995 augmentation part 0.0123127 magnetization 0.0123127 Broyden mixing: rms(total) = 0.66357E-03 rms(broyden)= 0.66215E-03 rms(prec ) = 0.14502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4500 2.5142 2.5142 0.8724 0.7083 0.6409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.00238712 Ewald energy TEWEN = -2.04282400 -1/2 Hartree DENC = -6.01657328 -V(xc)+E(xc) XCENC = 2.38787853 PAW double counting = 0.85002183 -0.85535017 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -7.26662811 atomic energy EATOM = 12.05520616 --------------------------------------------------- free energy TOTEN = -0.88588193 eV energy without entropy = -0.88588193 energy(sigma->0) = -0.88588193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- LOOP: VPU time 3.88: CPU time 3.88 eigenvalue-minimisations : 19 total energy-change (2. order) :-0.2236910E-02 (-0.1035682E-05) number of electron 0.9999995 magnetization 0.9999995 augmentation part 0.0123076 magnetization 0.0123076 Broyden mixing: rms(total) = 0.29454E-03 rms(broyden)= 0.29338E-03 rms(prec ) = 0.76930E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4639 2.9665 2.6844 1.0141 0.6386 0.6834 0.7962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.00238712 Ewald energy TEWEN = -2.04282400 -1/2 Hartree DENC = -6.02543557 -V(xc)+E(xc) XCENC = 2.38775555 PAW double counting = 0.85012843 -0.85541361 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -7.25992292 atomic energy EATOM = 12.05520616 --------------------------------------------------- free energy TOTEN = -0.88811884 eV energy without entropy = -0.88811884 energy(sigma->0) = -0.88811884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- LOOP: VPU time 3.81: CPU time 3.80 eigenvalue-minimisations : 16 total energy-change (2. order) :-0.4325759E-03 (-0.2762913E-06) number of electron 0.9999995 magnetization 0.9999995 augmentation part 0.0123048 magnetization 0.0123048 Broyden mixing: rms(total) = 0.21453E-03 rms(broyden)= 0.21400E-03 rms(prec ) = 0.55733E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4861 3.2499 2.7086 1.4149 0.6352 0.7163 0.7163 0.9612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.00238712 Ewald energy TEWEN = -2.04282400 -1/2 Hartree DENC = -6.02800645 -V(xc)+E(xc) XCENC = 2.38809640 PAW double counting = 0.84808523 -0.85337955 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -7.25811632 atomic energy EATOM = 12.05520616 --------------------------------------------------- free energy TOTEN = -0.88855142 eV energy without entropy = -0.88855142 energy(sigma->0) = -0.88855142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- LOOP: VPU time 3.90: CPU time 3.88 eigenvalue-minimisations : 19 total energy-change (2. order) :-0.2465258E-03 (-0.3666477E-06) number of electron 0.9999995 magnetization 0.9999995 augmentation part 0.0123040 magnetization 0.0123040 Broyden mixing: rms(total) = 0.11792E-03 rms(broyden)= 0.11781E-03 rms(prec ) = 0.29531E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5672 3.5673 2.8994 2.0939 1.0756 0.8453 0.6343 0.7109 0.7109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.00238712 Ewald energy TEWEN = -2.04282400 -1/2 Hartree DENC = -6.02901050 -V(xc)+E(xc) XCENC = 2.38798033 PAW double counting = 0.85184728 -0.85715079 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -7.25723354 atomic energy EATOM = 12.05520616 --------------------------------------------------- free energy TOTEN = -0.88879794 eV energy without entropy = -0.88879794 energy(sigma->0) = -0.88879794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- LOOP: VPU time 3.86: CPU time 3.86 eigenvalue-minimisations : 18 total energy-change (2. order) :-0.2197956E-03 ( 0.0000000E+00) number of electron 0.9999995 magnetization 0.9999995 augmentation part 0.0123040 magnetization 0.0123040 Broyden mixing: rms(total) = 0.85438E-04 rms(broyden)= 0.85434E-04 rms(prec ) = 0.18673E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7037 4.7758 3.0330 2.4916 1.2742 0.9802 0.6334 0.6757 0.7350 0.7350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.00238712 Ewald energy TEWEN = -2.04282400 -1/2 Hartree DENC = -6.02954329 -V(xc)+E(xc) XCENC = 2.38783553 PAW double counting = 0.85076690 -0.85607464 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -7.25677151 atomic energy EATOM = 12.05520616 --------------------------------------------------- free energy TOTEN = -0.88901774 eV energy without entropy = -0.88901774 energy(sigma->0) = -0.88901774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- LOOP: VPU time 2.64: CPU time 2.63 eigenvalue-minimisations : 19 total energy-change (2. order) :-0.4252896E-04 (-0.4129109E-06) number of electron 0.9999995 magnetization 0.9999995 augmentation part 0.0123040 magnetization 0.0123040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.00238712 Ewald energy TEWEN = -2.04282400 -1/2 Hartree DENC = -6.03027607 -V(xc)+E(xc) XCENC = 2.38794427 PAW double counting = 0.85210472 -0.85741013 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -7.25619233 atomic energy EATOM = 12.05520616 --------------------------------------------------- free energy TOTEN = -0.88906027 eV energy without entropy = -0.88906027 energy(sigma->0) = -0.88906027 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.5201 (the norm of the test charge is 1.0000) 1 -37.9191 E-fermi : -7.2104 XC(G=0): -0.3913 alpha+bet : -0.0289 add alpha+bet to get absolut eigen values spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -7.2562 1.00000 2 -0.1780 0.00000 3 0.8898 0.00000 4 0.8898 0.00000 5 0.8898 0.00000 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -2.3952 0.00000 2 0.0070 0.00000 3 1.1252 0.00000 4 1.1252 0.00000 5 1.1252 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 x 0.9877 -0.9276 0.7778 -0.5994 0.4379 -0.3110 0.2183 -0.1528 0.1070 -0.0749 x 0.0522 -0.0357 0.0236 -0.0148 0.0088 -0.0051 0.0030 -0.0017 0.0010 -0.0005 x 0.0003 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 y 0.9877 0.0000 0.0000 0.0000 -0.0001 -0.0003 -0.0004 -0.0005 -0.0005 -0.0004 y -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 y 0.0000 0.0003 0.0018 0.0086 0.0319 0.0901 0.2467 0.6297 z 0.9877 -0.2391 -0.0272 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 z 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0002 -0.0001 0.0000 total charge-density along one line x 1.0000 -0.9396 0.7900 -0.6112 0.4494 -0.3221 0.2288 -0.1627 0.1163 -0.0835 x 0.0601 -0.0429 0.0301 -0.0205 0.0139 -0.0095 0.0067 -0.0049 0.0036 -0.0027 x 0.0020 -0.0015 0.0011 -0.0008 0.0005 -0.0004 0.0002 -0.0001 0.0000 0.0000 x 0.0000 0.0001 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 x 0.0000 0.0000 0.0000 0.0000 0.0000 y 1.0000 -0.9396 0.7900 -0.6112 0.4494 -0.3221 0.2288 -0.1627 0.1163 -0.0835 y 0.0601 -0.0429 0.0301 -0.0205 0.0139 -0.0095 0.0067 -0.0049 0.0036 -0.0027 y 0.0020 -0.0015 0.0011 -0.0008 0.0005 -0.0004 0.0002 -0.0001 0.0000 0.0000 y 0.0000 0.0001 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 z 1.0000 -0.9399 0.7899 -0.6112 0.4494 -0.3221 0.2288 -0.1627 0.1163 -0.0835 z 0.0601 -0.0429 0.0301 -0.0205 0.0139 -0.0095 0.0067 -0.0049 0.0036 -0.0027 z 0.0020 -0.0015 0.0011 -0.0008 0.0005 -0.0004 0.0002 -0.0001 0.0000 0.0000 z 0.0000 0.0001 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 z 0.0000 0.0000 0.0000 0.0000 0.0000 pseudopotential strength for first ion, spin component: 1 -2.215 -0.015 0.000 0.000 0.000 -0.015 0.043 0.000 0.000 0.000 0.000 0.000 -0.329 0.000 0.000 0.000 0.000 0.000 -0.329 0.000 0.000 0.000 0.000 0.000 -0.329 pseudopotential strength for first ion, spin component: 2 -2.056 0.007 0.000 0.000 0.000 0.007 0.044 0.000 0.000 0.000 0.000 0.000 -0.368 0.000 0.000 0.000 0.000 0.000 -0.368 0.000 0.000 0.000 0.000 0.000 -0.368 total augmentation occupancy for first ion, spin component: 1 1.046 -0.217 0.000 0.000 0.000 -0.217 0.045 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 total augmentation occupancy for first ion, spin component: 2 1.046 -0.217 0.000 0.000 0.000 -0.217 0.045 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -0.889060 eV energy without entropy= -0.889060 energy(sigma->0) = -0.889060 VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 250.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.767E-14 0.904E-14 0.904E-14 0.849E-18 -.400E-18 -.722E-18 0.000E+00 0.000E+00 0.000E+00 0.881E-15 0.571E-15 0.540E-15 ----------------------------------------------------------------------------------------------- 0.767E-14 0.904E-14 0.904E-14 0.849E-18 -.400E-18 -.722E-18 0.000E+00 0.000E+00 0.000E+00 0.881E-15 0.571E-15 0.540E-15 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 5.00000 5.00000 5.00000 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- mean value of Nose-termostat : 1.000 mean value of : 0.000 mean temperature /<1/S> : 0.000 LOOP+: VPU time 49.44: CPU time 49.17 General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 50.691 User time (sec): 48.202 System time (sec): 2.490 Elapsed time (sec): 50.479 Maximum memory used (kb): 0. Average memory used (kb): 0. Minor page faults: 702402 Major page faults: 17 Voluntary context switches: 12679