vasp.4.6.19 08Dec03 complex executed on LinuxIFC date 2005.01.23 17:58:57 serial version -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW Si 02Apr1999 POTCAR: PAW Si 02Apr1999 VRHFIN =Si: s2p2 LEXCH = CA EATOM = 103.4338 eV, 7.6022 Ry TITEL = PAW Si 02Apr1999 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 28.085; ZVAL = 4.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) ENMAX = 245.704; ENMIN = 184.278 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 322.069 DEXC = -.006 RMAX = 2.941 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.993 core radius for depl-charge QCUT = -4.250; QGAM = 8.499 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.900 0 .000 23 1.900 1 .000 23 1.900 1 .000 23 1.900 2 .000 7 1.900 local pseudopotential read in partial core-charges 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 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 = 4 number of lm-projection operators is LMMAX = 8 PAW Si 02Apr1999 : energy of atom 1 EATOM= -103.4338 kinetic energy error for atom= 0.0056 (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: Si-stretched-perturbed.cfg positions in direct lattice No initial velocities read in -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.363 0.396 0.372- 2 2.34 2 2.44 2 2.48 2 2.48 2 0.637 0.604 0.628- 1 2.34 1 2.44 1 2.48 1 2.48 LATTYP: Found a body centered orthorhombic cell. ALAT = 3.8402969286 B/A-ratio = 1.1000000000 C/A-ratio = 1.4142135624 Lattice vectors: A1 = ( -2.1121633107, 1.1085982328, 3.1355893120) A2 = ( 2.1121633107, 3.3257946983, 0.0000000000) A3 = ( -2.1121633107, -1.1085982328, -3.1355893120) 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 body centered orthorhombic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 2 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry S_2 . Analysis of symmetry for dynamics (positions and initial velocities): Subroutine DYNSYM returns: Found 2 space group operations (whereof 2 operations were pure point group operations) out of a pool of 2 trial space group operations (whereof 2 operations were pure point group operations) and found also 1 'primitive' translations The dynamic configuration has the point symmetry S_2 . Analysis of constrained symmetry for selective dynamics: Subroutine DYNSYM returns: Found 2 space group operations (whereof 2 operations were pure point group operations) out of a pool of 2 trial space group operations (whereof 2 operations were pure point group operations) and found also 1 'primitive' translations The constrained configuration has the point symmetry S_2 . KPOINTS: Automatic mesh Automatic generation of k-mesh. Subroutine IBZKPT returns following result: =========================================== Found 172 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.142857 0.000000 0.000000 2.000000 0.285714 0.000000 0.000000 2.000000 0.428571 0.000000 0.000000 2.000000 0.000000 0.142857 0.000000 2.000000 0.142857 0.142857 0.000000 2.000000 0.285714 0.142857 0.000000 2.000000 0.428571 0.142857 0.000000 2.000000 -0.428571 0.142857 0.000000 2.000000 -0.285714 0.142857 0.000000 2.000000 -0.142857 0.142857 0.000000 2.000000 0.000000 0.285714 0.000000 2.000000 0.142857 0.285714 0.000000 2.000000 0.285714 0.285714 0.000000 2.000000 0.428571 0.285714 0.000000 2.000000 -0.428571 0.285714 0.000000 2.000000 -0.285714 0.285714 0.000000 2.000000 -0.142857 0.285714 0.000000 2.000000 0.000000 0.428571 0.000000 2.000000 0.142857 0.428571 0.000000 2.000000 0.285714 0.428571 0.000000 2.000000 0.428571 0.428571 0.000000 2.000000 -0.428571 0.428571 0.000000 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0.000000 -0.285714 0.428571 2.000000 0.142857 -0.285714 0.428571 2.000000 0.285714 -0.285714 0.428571 2.000000 0.428571 -0.285714 0.428571 2.000000 -0.428571 -0.285714 0.428571 2.000000 -0.285714 -0.285714 0.428571 2.000000 -0.142857 -0.285714 0.428571 2.000000 0.000000 -0.142857 0.428571 2.000000 0.142857 -0.142857 0.428571 2.000000 0.285714 -0.142857 0.428571 2.000000 0.428571 -0.142857 0.428571 2.000000 -0.428571 -0.142857 0.428571 2.000000 -0.285714 -0.142857 0.428571 2.000000 -0.142857 -0.142857 0.428571 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.033818 -0.021477 -0.015187 2.000000 0.067635 -0.042954 -0.030373 2.000000 0.101453 -0.064431 -0.045560 2.000000 0.000000 0.042954 -0.015187 2.000000 0.033818 0.021477 -0.030373 2.000000 0.067635 0.000000 -0.045560 2.000000 0.101453 -0.021477 -0.060747 2.000000 -0.101453 0.107386 0.030373 2.000000 -0.067635 0.085909 0.015187 2.000000 -0.033818 0.064431 0.000000 2.000000 0.000000 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-------------------------------------------------------------------------------------------------------- Dimension of arrays: k-Points NKPTS = 172 number of bands NBANDS= 8 number of dos NEDOS = 301 number of ions NIONS = 2 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 4096 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 1511 dimension x,y,z NGX = 16 NGY = 16 NGZ = 16 dimension x,y,z NGXF= 24 NGYF= 24 NGZF= 24 support grid NGXF= 24 NGYF= 24 NGZF= 24 ions per type = 2 NGX,Y,Z is equivalent to a cutoff of 6.30, 6.75, 6.75 a.u. NGXF,Y,Z is equivalent to a cutoff of 9.45, 10.13, 10.13 a.u. I would recommend the setting: dimension x,y,z NGX = 16 NGY = 15 NGZ = 15 SYSTEM = Si-stretched-perturbed.cfg POSCAR = Si-stretched-perturbed.cfg Startparameter for this run: NWRITE = 2 write-flag & timer PREC = med medium, high low ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 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 = 245.7 eV 18.06 Ry 4.25 a.u. 5.40 5.04 5.04*2*pi/ulx,y,z ENINI = 245.7 initial cutoff ENAUG = 322.1 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= 0 # 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 = 0.1E-02 stopping-criterion for IOM NSW = ****** number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.50 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 300.0; TEEND = 300.0 temperature during run SMASS = 0.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.31E+15 period in steps = 40.00 mass= 0.231E-30a.u. NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 Ionic Valenz ZVAL = 4.00 Atomic Wigner-Seitz radii RWIGS = -1.00 NELECT = 8.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX = 0.00 energy-range for DOS ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 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 = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.31E-05 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.10 timestep for ELM volume/ion in A,a.u. = 22.03 148.64 Fermi-wavevector in a.u.,eV,Ry = 0.927073 11.693733 0.859465 Second variation LSECVAR= F do a second variation Write flags LWAVE = T write WAVECAR LCHARG = T write CHGCAR LVTOT = T write LOCPOT, local potential LELF = T 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 -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions using selective dynamics as specified on POSCAR charge density will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation performe sub-space diagonalisation after 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 use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent ) use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 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-0.28571429 0.42857143 0.006 -0.28571429 -0.28571429 0.42857143 0.006 -0.14285714 -0.28571429 0.42857143 0.006 0.00000000 -0.14285714 0.42857143 0.006 0.14285714 -0.14285714 0.42857143 0.006 0.28571429 -0.14285714 0.42857143 0.006 0.42857143 -0.14285714 0.42857143 0.006 -0.42857143 -0.14285714 0.42857143 0.006 -0.28571429 -0.14285714 0.42857143 0.006 -0.14285714 -0.14285714 0.42857143 0.006 position of ions in fractional coordinates (direct lattice) 0.36298354 0.39601310 0.37248859 0.63701646 0.60398690 0.62751141 position of ions in cartesian coordinates (Angst): 3.15656209 1.72999845 1.16797123 5.29209116 2.70439448 1.96761808 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.00000.00000.0000 plane waves: 379 k-point 2 : 0.14290.00000.0000 plane waves: 378 k-point 3 : 0.28570.00000.0000 plane waves: 384 k-point 4 : 0.42860.00000.0000 plane waves: 374 k-point 5 : 0.00000.14290.0000 plane waves: 374 k-point 6 : 0.14290.14290.0000 plane waves: 373 k-point 7 : 0.28570.14290.0000 plane waves: 383 k-point 8 : 0.42860.14290.0000 plane waves: 379 k-point 9 : -.42860.14290.0000 plane waves: 383 k-point 10 : -.28570.14290.0000 plane waves: 381 k-point 11 : -.14290.14290.0000 plane waves: 384 k-point 12 : 0.00000.28570.0000 plane waves: 378 k-point 13 : 0.14290.28570.0000 plane waves: 380 k-point 14 : 0.28570.28570.0000 plane waves: 376 k-point 15 : 0.42860.28570.0000 plane waves: 379 k-point 16 : -.42860.28570.0000 plane waves: 383 k-point 17 : -.28570.28570.0000 plane waves: 387 k-point 18 : -.14290.28570.0000 plane waves: 388 k-point 19 : 0.00000.42860.0000 plane waves: 389 k-point 20 : 0.14290.42860.0000 plane waves: 386 k-point 21 : 0.28570.42860.0000 plane waves: 386 k-point 22 : 0.42860.42860.0000 plane waves: 382 k-point 23 : -.42860.42860.0000 plane waves: 386 k-point 24 : -.28570.42860.0000 plane waves: 384 k-point 25 : -.14290.42860.0000 plane waves: 391 k-point 26 : 0.00000.00000.1429 plane waves: 374 k-point 27 : 0.14290.00000.1429 plane waves: 373 k-point 28 : 0.28570.00000.1429 plane waves: 383 k-point 29 : 0.42860.00000.1429 plane waves: 379 k-point 30 : -.42860.00000.1429 plane waves: 383 k-point 31 : -.28570.00000.1429 plane waves: 381 k-point 32 : -.14290.00000.1429 plane waves: 384 k-point 33 : 0.00000.14290.1429 plane waves: 381 k-point 34 : 0.14290.14290.1429 plane waves: 378 k-point 35 : 0.28570.14290.1429 plane waves: 381 k-point 36 : 0.42860.14290.1429 plane waves: 381 k-point 37 : -.42860.14290.1429 plane waves: 382 k-point 38 : -.28570.14290.1429 plane waves: 380 k-point 39 : -.14290.14290.1429 plane waves: 385 k-point 40 : 0.00000.28570.1429 plane waves: 383 k-point 41 : 0.14290.28570.1429 plane waves: 384 k-point 42 : 0.28570.28570.1429 plane waves: 383 k-point 43 : 0.42860.28570.1429 plane waves: 378 k-point 44 : -.42860.28570.1429 plane waves: 383 k-point 45 : -.28570.28570.1429 plane waves: 383 k-point 46 : -.14290.28570.1429 plane waves: 385 k-point 47 : 0.00000.42860.1429 plane waves: 389 k-point 48 : 0.14290.42860.1429 plane waves: 388 k-point 49 : 0.28570.42860.1429 plane waves: 385 k-point 50 : 0.42860.42860.1429 plane waves: 379 k-point 51 : -.42860.42860.1429 plane waves: 386 k-point 52 : -.28570.42860.1429 plane waves: 388 k-point 53 : -.14290.42860.1429 plane waves: 393 k-point 54 : 0.0000-.42860.1429 plane waves: 393 k-point 55 : 0.1429-.42860.1429 plane waves: 391 k-point 56 : 0.2857-.42860.1429 plane waves: 389 k-point 57 : 0.4286-.42860.1429 plane waves: 389 k-point 58 : -.4286-.42860.1429 plane waves: 386 k-point 59 : -.2857-.42860.1429 plane waves: 384 k-point 60 : -.1429-.42860.1429 plane waves: 390 k-point 61 : 0.0000-.28570.1429 plane waves: 380 k-point 62 : 0.1429-.28570.1429 plane waves: 386 k-point 63 : 0.2857-.28570.1429 plane waves: 389 k-point 64 : 0.4286-.28570.1429 plane waves: 390 k-point 65 : -.4286-.28570.1429 plane waves: 389 k-point 66 : -.2857-.28570.1429 plane waves: 386 k-point 67 : -.1429-.28570.1429 plane waves: 379 k-point 68 : 0.0000-.14290.1429 plane waves: 373 k-point 69 : 0.1429-.14290.1429 plane waves: 380 k-point 70 : 0.2857-.14290.1429 plane waves: 385 k-point 71 : 0.4286-.14290.1429 plane waves: 386 k-point 72 : -.4286-.14290.1429 plane waves: 386 k-point 73 : -.2857-.14290.1429 plane waves: 385 k-point 74 : -.1429-.14290.1429 plane waves: 380 k-point 75 : 0.00000.00000.2857 plane waves: 378 k-point 76 : 0.14290.00000.2857 plane waves: 380 k-point 77 : 0.28570.00000.2857 plane waves: 376 k-point 78 : 0.42860.00000.2857 plane waves: 379 k-point 79 : -.42860.00000.2857 plane waves: 383 k-point 80 : -.28570.00000.2857 plane waves: 387 k-point 81 : -.14290.00000.2857 plane waves: 388 k-point 82 : 0.00000.14290.2857 plane waves: 383 k-point 83 : 0.14290.14290.2857 plane waves: 384 k-point 84 : 0.28570.14290.2857 plane waves: 383 k-point 85 : 0.42860.14290.2857 plane waves: 378 k-point 86 : -.42860.14290.2857 plane waves: 383 k-point 87 : -.28570.14290.2857 plane waves: 383 k-point 88 : -.14290.14290.2857 plane waves: 385 k-point 89 : 0.00000.28570.2857 plane waves: 389 k-point 90 : 0.14290.28570.2857 plane waves: 385 k-point 91 : 0.28570.28570.2857 plane waves: 384 k-point 92 : 0.42860.28570.2857 plane waves: 381 k-point 93 : -.42860.28570.2857 plane waves: 387 k-point 94 : -.28570.28570.2857 plane waves: 381 k-point 95 : -.14290.28570.2857 plane waves: 386 k-point 96 : 0.00000.42860.2857 plane waves: 388 k-point 97 : 0.14290.42860.2857 plane waves: 385 k-point 98 : 0.28570.42860.2857 plane waves: 381 k-point 99 : 0.42860.42860.2857 plane waves: 379 k-point ** : -.42860.42860.2857 plane waves: 383 k-point ** : -.28570.42860.2857 plane waves: 389 k-point ** : -.14290.42860.2857 plane waves: 393 k-point ** : 0.0000-.42860.2857 plane waves: 399 k-point ** : 0.1429-.42860.2857 plane waves: 393 k-point ** : 0.2857-.42860.2857 plane waves: 387 k-point ** : 0.4286-.42860.2857 plane waves: 386 k-point ** : -.4286-.42860.2857 plane waves: 383 k-point ** : -.2857-.42860.2857 plane waves: 388 k-point ** : -.1429-.42860.2857 plane waves: 395 k-point ** : 0.0000-.28570.2857 plane waves: 391 k-point ** : 0.1429-.28570.2857 plane waves: 390 k-point ** : 0.2857-.28570.2857 plane waves: 384 k-point ** : 0.4286-.28570.2857 plane waves: 390 k-point ** : -.4286-.28570.2857 plane waves: 390 k-point ** : -.2857-.28570.2857 plane waves: 384 k-point ** : -.1429-.28570.2857 plane waves: 390 k-point ** : 0.0000-.14290.2857 plane waves: 380 k-point ** : 0.1429-.14290.2857 plane waves: 379 k-point ** : 0.2857-.14290.2857 plane waves: 386 k-point ** : 0.4286-.14290.2857 plane waves: 389 k-point ** : -.4286-.14290.2857 plane waves: 390 k-point ** : -.2857-.14290.2857 plane waves: 389 k-point ** : -.1429-.14290.2857 plane waves: 386 k-point ** : 0.00000.00000.4286 plane waves: 389 k-point ** : 0.14290.00000.4286 plane waves: 386 k-point ** : 0.28570.00000.4286 plane waves: 386 k-point ** : 0.42860.00000.4286 plane waves: 382 k-point ** : -.42860.00000.4286 plane waves: 386 k-point ** : -.28570.00000.4286 plane waves: 384 k-point ** : -.14290.00000.4286 plane waves: 391 k-point ** : 0.00000.14290.4286 plane waves: 389 k-point ** : 0.14290.14290.4286 plane waves: 388 k-point ** : 0.28570.14290.4286 plane waves: 385 k-point ** : 0.42860.14290.4286 plane waves: 379 k-point ** : -.42860.14290.4286 plane waves: 386 k-point ** : -.28570.14290.4286 plane waves: 388 k-point ** : -.14290.14290.4286 plane waves: 393 k-point ** : 0.00000.28570.4286 plane waves: 388 k-point ** : 0.14290.28570.4286 plane waves: 385 k-point ** : 0.28570.28570.4286 plane waves: 381 k-point ** : 0.42860.28570.4286 plane waves: 379 k-point ** : -.42860.28570.4286 plane waves: 383 k-point ** : -.28570.28570.4286 plane waves: 389 k-point ** : -.14290.28570.4286 plane waves: 393 k-point ** : 0.00000.42860.4286 plane waves: 389 k-point ** : 0.14290.42860.4286 plane waves: 386 k-point ** : 0.28570.42860.4286 plane waves: 380 k-point ** : 0.42860.42860.4286 plane waves: 374 k-point ** : -.42860.42860.4286 plane waves: 382 k-point ** : -.28570.42860.4286 plane waves: 381 k-point ** : -.14290.42860.4286 plane waves: 388 k-point ** : 0.0000-.42860.4286 plane waves: 391 k-point ** : 0.1429-.42860.4286 plane waves: 393 k-point ** : 0.2857-.42860.4286 plane waves: 383 k-point ** : 0.4286-.42860.4286 plane waves: 383 k-point ** : -.4286-.42860.4286 plane waves: 383 k-point ** : -.2857-.42860.4286 plane waves: 383 k-point ** : -.1429-.42860.4286 plane waves: 393 k-point ** : 0.0000-.28570.4286 plane waves: 399 k-point ** : 0.1429-.28570.4286 plane waves: 395 k-point ** : 0.2857-.28570.4286 plane waves: 388 k-point ** : 0.4286-.28570.4286 plane waves: 383 k-point ** : -.4286-.28570.4286 plane waves: 386 k-point ** : -.2857-.28570.4286 plane waves: 387 k-point ** : -.1429-.28570.4286 plane waves: 393 k-point ** : 0.0000-.14290.4286 plane waves: 393 k-point ** : 0.1429-.14290.4286 plane waves: 390 k-point ** : 0.2857-.14290.4286 plane waves: 384 k-point ** : 0.4286-.14290.4286 plane waves: 386 k-point ** : -.4286-.14290.4286 plane waves: 389 k-point ** : -.2857-.14290.4286 plane waves: 389 k-point ** : -.1429-.14290.4286 plane waves: 391 maximum number of plane-waves: 399 maximal index in each direction: IXMAX= 5 IYMAX= 5 IZMAX= 5 IXMIN= -5 IYMIN= -5 IZMIN= -5 WARNING: wrap around error must be expected set NGX to 22 WARNING: wrap around error must be expected set NGY to 22 WARNING: wrap around error must be expected set NGZ to 22 For storing wavefunctions 8.47 MBYTES are necessary For predicting wavefunctions 0.25 MBYTES are necessary Broyden mixing: mesh for mixing (old mesh) NGX = 11 NGY = 11 NGZ = 11 (NGX = 24 NGY = 24 NGZ = 24) gives a total of 1331 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 8.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 1261 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.502 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD: VPU time 0.00: CPU time 0.00 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: VPU time 0.01: CPU time 0.01 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 6.79: CPU time 7.44 DOS : VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 6.84: CPU time 7.53 eigenvalue-minimisations : 2808 total energy-change (2. order) :-0.3058745E+00 (-0.2259607E+03) number of electron 8.0000000 magnetization augmentation part 8.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2.15246675 Ewald energy TEWEN = -221.58900692 -1/2 Hartree DENC = -12.46212304 -V(xc)+E(xc) XCENC = -18.94090731 PAW double counting = 67.11795164 -32.28261218 entropy T*S EENTRO = 0.00002455 eigenvalues EBANDS = 8.84191666 atomic energy EATOM = 206.85641532 --------------------------------------------------- free energy TOTEN = -0.30587452 eV energy without entropy = -0.30589907 energy(sigma->0) = -0.30588270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV : VPU time 11.12: CPU time 12.36 DOS : VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 11.15: CPU time 12.39 eigenvalue-minimisations : 4368 total energy-change (2. order) :-0.1138339E+02 (-0.1087432E+02) number of electron 8.0000000 magnetization augmentation part 8.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2.15246675 Ewald energy TEWEN = -221.58900692 -1/2 Hartree DENC = -12.46212304 -V(xc)+E(xc) XCENC = -18.94090731 PAW double counting = 67.11795164 -32.28261218 entropy T*S EENTRO = 0.00023901 eigenvalues EBANDS = -2.54169239 atomic energy EATOM = 206.85641532 --------------------------------------------------- free energy TOTEN = -11.68926912 eV energy without entropy = -11.68950813 energy(sigma->0) = -11.68934879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV : VPU time 8.85: CPU time 9.84 DOS : VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 8.88: CPU time 9.88 eigenvalue-minimisations : 3512 total energy-change (2. order) :-0.1351737E+00 (-0.1351428E+00) number of electron 8.0000000 magnetization augmentation part 8.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2.15246675 Ewald energy TEWEN = -221.58900692 -1/2 Hartree DENC = -12.46212304 -V(xc)+E(xc) XCENC = -18.94090731 PAW double counting = 67.11795164 -32.28261218 entropy T*S EENTRO = 0.00005954 eigenvalues EBANDS = -2.67668663 atomic energy EATOM = 206.85641532 --------------------------------------------------- free energy TOTEN = -11.82444282 eV energy without entropy = -11.82450236 energy(sigma->0) = -11.82446267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV : VPU time 11.38: CPU time 11.75 DOS : VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 11.41: CPU time 11.78 eigenvalue-minimisations : 4432 total energy-change (2. order) :-0.4860474E-03 (-0.4860479E-03) number of electron 8.0000000 magnetization augmentation part 8.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2.15246675 Ewald energy TEWEN = -221.58900692 -1/2 Hartree DENC = -12.46212304 -V(xc)+E(xc) XCENC = -18.94090731 PAW double counting = 67.11795164 -32.28261218 entropy T*S EENTRO = 0.00005965 eigenvalues EBANDS = -2.67717278 atomic energy EATOM = 206.85641532 --------------------------------------------------- free energy TOTEN = -11.82492886 eV energy without entropy = -11.82498851 energy(sigma->0) = -11.82494875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV : VPU time 9.22: CPU time 9.35 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.37: CPU time 0.37 MIXING: VPU time 0.00: CPU time 0.02 ------------------------------------------ LOOP: VPU time 9.63: CPU time 9.77 eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.3077860E-06 (-0.3077403E-06) number of electron 7.9999993 magnetization augmentation part -0.4919927 magnetization Broyden mixing: rms(total) = 0.28007E+00 rms(broyden)= 0.28006E+00 rms(prec ) = 0.28006E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2.15246675 Ewald energy TEWEN = -221.58900692 -1/2 Hartree DENC = -12.46212304 -V(xc)+E(xc) XCENC = -18.94090731 PAW double counting = 67.11795164 -32.28261218 entropy T*S EENTRO = 0.00005965 eigenvalues EBANDS = -2.67717309 atomic energy EATOM = 206.85641532 --------------------------------------------------- free energy TOTEN = -11.82492917 eV energy without entropy = -11.82498882 energy(sigma->0) = -11.82494906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: VPU time 0.01: CPU time 0.01 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 8.56: CPU time 9.18 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.36: CPU time 0.67 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 8.97: CPU time 9.90 eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1494570E+00 (-0.1073099E-01) number of electron 7.9999992 magnetization augmentation part -0.4880402 magnetization Broyden mixing: rms(total) = 0.16141E+00 rms(broyden)= 0.16141E+00 rms(prec ) = 0.16141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3299 2.3299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2.15246675 Ewald energy TEWEN = -221.58900692 -1/2 Hartree DENC = -13.81048696 -V(xc)+E(xc) XCENC = -18.73259334 PAW double counting = 69.98223973 -35.22576505 entropy T*S EENTRO = -0.00062869 eigenvalues EBANDS = -1.30811299 atomic energy EATOM = 206.85641532 --------------------------------------------------- free energy TOTEN = -11.67547214 eV energy without entropy = -11.67484345 energy(sigma->0) = -11.67526258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: VPU time 0.01: CPU time 0.01 SETDIJ: VPU time 0.01: CPU time 0.15 EDDAV : VPU time 8.97: CPU time 10.13 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.38: CPU time 0.39 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 9.41: CPU time 10.72 eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.6523301E-01 (-0.1743443E-01) number of electron 7.9999992 magnetization augmentation part -0.4834640 magnetization Broyden mixing: rms(total) = 0.16922E-01 rms(broyden)= 0.16922E-01 rms(prec ) = 0.16922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2487 2.2487 2.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2.15246675 Ewald energy TEWEN = -221.58900692 -1/2 Hartree DENC = -15.79264696 -V(xc)+E(xc) XCENC = -18.39127535 PAW double counting = 73.48346484 -38.81957623 entropy T*S EENTRO = 0.00066788 eigenvalues EBANDS = 0.48925154 atomic energy EATOM = 206.85641532 --------------------------------------------------- free energy TOTEN = -11.61023913 eV energy without entropy = -11.61090701 energy(sigma->0) = -11.61046176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: VPU time 0.01: CPU time 0.01 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 7.60: CPU time 8.80 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.38: CPU time 0.38 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 8.03: CPU time 9.22 eigenvalue-minimisations : 3112 total energy-change (2. order) : 0.3198259E-03 (-0.8389854E-03) number of electron 7.9999992 magnetization augmentation part -0.4844690 magnetization Broyden mixing: rms(total) = 0.33687E-02 rms(broyden)= 0.33684E-02 rms(prec ) = 0.33684E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9547 1.2407 2.0519 2.5716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2.15246675 Ewald energy TEWEN = -221.58900692 -1/2 Hartree DENC = -15.71193930 -V(xc)+E(xc) XCENC = -18.37970474 PAW double counting = 72.87154387 -38.19067697 entropy T*S EENTRO = 0.00049922 eigenvalues EBANDS = 0.38048347 atomic energy EATOM = 206.85641532 --------------------------------------------------- free energy TOTEN = -11.60991931 eV energy without entropy = -11.61041852 energy(sigma->0) = -11.61008571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: VPU time 0.01: CPU time 0.01 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 9.62: CPU time 10.54 DOS : VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 9.66: CPU time 10.59 eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.2131375E-04 (-0.2398285E-04) number of electron 7.9999992 magnetization augmentation part -0.4844690 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2.15246675 Ewald energy TEWEN = -221.58900692 -1/2 Hartree DENC = -15.73907900 -V(xc)+E(xc) XCENC = -18.37297762 PAW double counting = 72.86553096 -38.18467870 entropy T*S EENTRO = 0.00051009 eigenvalues EBANDS = 0.40087850 atomic energy EATOM = 206.85641532 --------------------------------------------------- free energy TOTEN = -11.60994062 eV energy without entropy = -11.61045071 energy(sigma->0) = -11.61011065 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 (the norm of the test charge is 1.0000) 1 -85.9700 2 -85.9700 E-fermi : 5.0444 XC(G=0): -9.2663 alpha+bet :-10.9873 add alpha+bet to get absolut eigen values k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -6.4948 2.00000 2 4.3451 2.00001 3 4.7278 2.04772 4 5.5458 -0.00224 5 6.1844 0.00000 6 7.0328 0.00000 7 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0.000E+00 0.000E+00 0.000E+00 -.196E-14 -.193E-14 -.160E-14 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.15656 1.73000 1.16797 0.230072 -0.752776 0.565196 5.29209 2.70439 1.96762 -0.230072 0.752776 -0.565196 ----------------------------------------------------------------------------------- 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 WAVPRE: VPU time 0.01: CPU time 0.01 FEWALD: VPU time 0.00: CPU time 0.00 ORTHCH: VPU time 0.15: CPU time 0.16 LOOP+: VPU time 87.45: CPU time 95.52 ----------------------------------------- Iteration 2( 1) --------------------------------------- POTLOK: VPU time 0.01: CPU time 0.01 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 7.69: CPU time 8.44 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.33: CPU time 0.33 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 8.07: CPU time 8.82 eigenvalue-minimisations : 3112 total energy-change (2. order) :-0.1165743E+02 (-0.1204689E+00) number of electron 7.9999974 magnetization augmentation part -0.4840215 magnetization Broyden mixing: rms(total) = 0.21739E-01 rms(broyden)= 0.21730E-01 rms(prec ) = 0.21730E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2.15246675 Ewald energy TEWEN = -221.53511821 -1/2 Hartree DENC = -15.81732108 -V(xc)+E(xc) XCENC = -18.36743549 PAW double counting = 72.86456424 -38.18408876 entropy T*S EENTRO = 0.00017719 eigenvalues EBANDS = 0.37291477 atomic energy EATOM = 206.85641532 --------------------------------------------------- free energy TOTEN = -11.65742527 eV energy without entropy = -11.65760246 energy(sigma->0) = -11.65748433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- POTLOK: VPU time 0.01: CPU time 0.01 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 11.05: CPU time 11.45 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.34: CPU time 0.34 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 11.43: CPU time 11.84 eigenvalue-minimisations : 4320 total energy-change (2. order) :-0.3065717E-02 (-0.3509443E-02) number of electron 7.9999974 magnetization augmentation part -0.4844422 magnetization Broyden mixing: rms(total) = 0.14998E-01 rms(broyden)= 0.14997E-01 rms(prec ) = 0.14997E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9823 1.9823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2.15246675 Ewald energy TEWEN = -221.53511821 -1/2 Hartree DENC = -15.84025501 -V(xc)+E(xc) XCENC = -18.36458263 PAW double counting = 72.90425067 -38.22467828 entropy T*S EENTRO = 0.00016649 eigenvalues EBANDS = 0.39084391 atomic energy EATOM = 206.85641532 --------------------------------------------------- free energy TOTEN = -11.66049099 eV energy without entropy = -11.66065747 energy(sigma->0) = -11.66054648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- POTLOK: VPU time 0.01: CPU time 0.01 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 7.86: CPU time 8.51 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.34: CPU time 0.36 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 8.25: CPU time 8.93 eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.3777383E-03 (-0.1075439E-03) number of electron 7.9999974 magnetization augmentation part -0.4843485 magnetization Broyden mixing: rms(total) = 0.28387E-02 rms(broyden)= 0.28387E-02 rms(prec ) = 0.28387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6805 2.4378 0.9233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2.15246675 Ewald energy TEWEN = -221.53511821 -1/2 Hartree DENC = -15.87055660 -V(xc)+E(xc) XCENC = -18.36115014 PAW double counting = 72.91249448 -38.23355131 entropy T*S EENTRO = 0.00012862 eigenvalues EBANDS = 0.41875784 atomic energy EATOM = 206.85641532 --------------------------------------------------- free energy TOTEN = -11.66011325 eV energy without entropy = -11.66024187 energy(sigma->0) = -11.66015612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- POTLOK: VPU time 0.01: CPU time 0.01 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 6.13: CPU time 7.21 DOS : VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 6.18: CPU time 7.26 eigenvalue-minimisations : 2312 total energy-change (2. order) :-0.9770843E-05 (-0.1128816E-04) number of electron 7.9999974 magnetization augmentation part -0.4843485 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2.15246675 Ewald energy TEWEN = -221.53511821 -1/2 Hartree DENC = -15.87590827 -V(xc)+E(xc) XCENC = -18.36041970 PAW double counting = 72.90682524 -38.22780989 entropy T*S EENTRO = 0.00012310 eigenvalues EBANDS = 0.42330264 atomic energy EATOM = 206.85641532 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- CHARGE: VPU time 0.34: CPU time 0.56 FORLOC: VPU time 0.00: CPU time 0.00 FORNL : VPU time 0.53: CPU time 0.59 STRESS: VPU time 2.33: CPU time 3.17 FORCOR: VPU time 0.01: CPU time 0.01 FORHAR: VPU time 0.01: CPU time 0.01 MIXING: VPU time 0.00: CPU time 0.00 d Force = 0.4929538E-01[ 0.799E-02, 0.906E-01] d Energy = 0.5018240E-01-0.887E-03 d Force =-0.5723507E-01[-0.147E+00, 0.324E-01] d Ewald =-0.5388871E-01-0.335E-02 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -11.660123 eV energy without entropy= -11.660246 energy(sigma->0) = -11.660164 FORCE on cell =-STRESS in cart. coord. units (eV/reduce length): Direction X Y Z XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2.15 2.15 2.15 Ewald -74.84 -74.79 -71.90 -0.07 -3.28 -0.05 Hartree 4.47 5.28 6.12 -0.01 -1.07 -0.01 E(xc) -25.35 -25.37 -25.40 0.00 0.03 0.00 Local -29.87 -30.88 -34.82 0.09 4.65 0.06 n-local 78.64 78.86 79.28 -0.01 -0.41 -0.01 augment -12.43 -12.57 -12.62 0.00 0.06 0.00 Kinetic 53.05 55.71 55.80 0.01 -0.24 0.01 ------------------------------------------------------------------------------------- Total -4.17 -1.60 -1.40 0.00 -0.26 0.00 in kB -151.52 -58.35 -51.07 0.04 -9.29 0.03 external pressure = -86.98 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 245.70 volume of cell : 44.05 direct lattice vectors reciprocal lattice vectors 4.224326621 0.000000000 0.000000000 0.236724120 -0.150340008 -0.106306439 2.112163311 3.325794698 0.000000000 0.000000000 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-0.053164 5.28099 2.74071 1.94035 -0.010730 0.146589 0.053164 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.050182 1 .order -0.049295 -0.090605 -0.007986 (g-gl).g = 0.906E-01 g.g = 0.906E-01 gl.gl = 0.000E+00 g(Force) = 0.906E-01 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 1.09032 (harmonic = 1.09666) maximal distance =0.03959591 next E = -11.660484 (d E = -0.05054) -------------------------------------------------------------------------------------------------------- mean value of Nose-termostat : 1.000 mean value of : 0.000 mean temperature /<1/S> : 0.000 WAVPRE: VPU time 0.01: CPU time 0.01 FEWALD: VPU time 0.00: CPU time 0.00 ORTHCH: VPU time 0.16: CPU time 0.16 LOOP+: VPU time 37.33: CPU time 41.38 ----------------------------------------- Iteration 3( 1) --------------------------------------- POTLOK: VPU time 0.01: CPU time 0.01 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 7.71: CPU time 7.86 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.33: CPU time 0.35 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 8.09: CPU time 8.26 eigenvalue-minimisations : 3128 total energy-change (2. order) :-0.1166044E+02 (-0.1111503E-02) number of electron 7.9999974 magnetization augmentation part -0.4843089 magnetization Broyden mixing: rms(total) = 0.19381E-02 rms(broyden)= 0.19373E-02 rms(prec ) = 0.19373E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2.15246675 Ewald energy TEWEN = -221.52103910 -1/2 Hartree DENC = -15.88236727 -V(xc)+E(xc) XCENC = -18.36015613 PAW double counting = 72.89723744 -38.21795206 entropy T*S EENTRO = 0.00019090 eigenvalues EBANDS = 0.41476815 atomic energy EATOM = 206.85641532 --------------------------------------------------- free energy TOTEN = -11.66043599 eV energy without entropy = -11.66062689 energy(sigma->0) = -11.66049962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- POTLOK: VPU time 0.01: CPU time 0.01 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 10.81: CPU time 11.66 DOS : VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 10.85: CPU time 11.71 eigenvalue-minimisations : 4216 total energy-change (2. order) :-0.3320950E-04 (-0.3595228E-04) number of electron 7.9999974 magnetization augmentation part -0.4843089 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2.15246675 Ewald energy TEWEN = 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -11.660469 eV energy without entropy= -11.660659 energy(sigma->0) = -11.660533 FORCE on cell =-STRESS in cart. coord. units (eV/reduce length): Direction X Y Z XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2.15 2.15 2.15 Ewald -75.02 -74.22 -72.29 0.05 -3.55 0.04 Hartree 4.45 5.36 6.08 0.01 -1.11 0.01 E(xc) -25.35 -25.38 -25.40 0.00 0.03 0.00 Local -29.67 -31.54 -34.41 -0.06 4.96 -0.04 n-local 78.62 79.00 79.20 0.01 -0.47 0.01 augment -12.42 -12.57 -12.61 0.00 0.06 0.00 Kinetic 53.08 55.64 55.86 -0.01 -0.21 -0.01 ------------------------------------------------------------------------------------- Total -4.17 -1.56 -1.42 0.00 -0.27 0.00 in kB -151.57 -56.71 -51.52 0.03 -9.75 0.02 external pressure = -86.60 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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TOTEN = -11.66134794 eV energy without entropy = -11.66182286 energy(sigma->0) = -11.66150625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- POTLOK: VPU time 0.01: CPU time 0.01 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 9.85: CPU time 10.33 DOS : VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 9.90: CPU time 10.38 eigenvalue-minimisations : 3896 total energy-change (2. order) :-0.6575705E-04 (-0.7454212E-04) number of electron 7.9999972 magnetization augmentation part -0.4843926 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2.15246675 Ewald energy TEWEN = -221.44509792 -1/2 Hartree DENC = -15.93679897 -V(xc)+E(xc) XCENC = -18.35685489 PAW double counting = 72.93439577 -38.25607045 entropy T*S EENTRO = 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-0.016 0.407 0.000 0.000 0.000 0.000 0.000 -0.558 0.000 0.000 0.388 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- CHARGE: VPU time 0.33: CPU time 0.34 FORLOC: VPU time 0.00: CPU time 0.00 FORNL : VPU time 0.53: CPU time 0.54 STRESS: VPU time 2.33: CPU time 2.37 FORCOR: VPU time 0.01: CPU time 0.01 FORHAR: VPU time 0.01: CPU time 0.01 MIXING: VPU time 0.00: CPU time 0.00 d Force = 0.9373127E-03[ 0.889E-04, 0.179E-02] d Energy = 0.9445008E-03-0.719E-05 d Force =-0.7594232E-01[-0.777E-01,-0.742E-01] d Ewald =-0.7594118E-01-0.114E-05 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -11.661414 eV energy without entropy= -11.661886 energy(sigma->0) = -11.661571 FORCE on cell =-STRESS in cart. coord. units (eV/reduce length): Direction X Y Z XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2.15 2.15 2.15 Ewald -75.95 -74.02 -71.48 0.04 -3.95 0.03 Hartree 4.34 5.41 6.21 0.01 -1.17 0.00 E(xc) -25.35 -25.39 -25.41 0.00 0.04 0.00 Local -28.67 -31.79 -35.37 -0.04 5.44 -0.03 n-local 78.48 79.05 79.39 0.01 -0.55 0.00 augment -12.42 -12.58 -12.62 0.00 0.07 0.00 Kinetic 53.20 55.66 55.81 -0.01 -0.17 0.00 ------------------------------------------------------------------------------------- Total -4.22 -1.49 -1.32 0.00 -0.29 0.00 in kB -153.38 -54.18 -47.95 0.06 -10.63 0.04 external pressure = -85.17 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 245.70 volume of cell : 44.05 direct lattice vectors reciprocal lattice vectors 4.224326621 0.000000000 0.000000000 0.236724120 -0.150340008 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----------------------------------------------------------------------------------- 3.16854 1.68564 1.19299 -0.005300 0.008870 -0.018276 5.28011 2.74875 1.94260 0.005300 -0.008870 0.018276 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000945 1 .order -0.000937 -0.001786 -0.000089 (g-gl).g = 0.206E-02 g.g = 0.176E-02 gl.gl = 0.906E-01 g(Force) = 0.176E-02 g(Stress)= 0.000E+00 ortho =-0.299E-03 gamma = 0.02274 trial = 1.01806 opt step = 1.07138 (harmonic = 1.07138) maximal distance =0.00501193 next E = -11.661409 (d E = -0.00094) -------------------------------------------------------------------------------------------------------- mean value of Nose-termostat : 1.000 mean value of : 0.000 mean temperature /<1/S> : 0.000 WAVPRE: VPU time 0.01: CPU time 0.01 FEWALD: VPU time 0.00: CPU time 0.00 ORTHCH: VPU time 0.16: CPU time 0.16 LOOP+: VPU time 21.79: CPU time 23.12 ----------------------------------------- Iteration 5( 1) --------------------------------------- POTLOK: VPU time 0.01: CPU time 0.01 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 5.63: CPU time 5.76 DOS : VPU time 0.00: CPU time 0.00 CHARGE: VPU time 0.32: CPU time 0.33 MIXING: VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 6.01: CPU time 6.14 eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.1166141E+02 (-0.3875721E-05) number of electron 7.9999972 magnetization augmentation part -0.4843549 magnetization Broyden mixing: rms(total) = 0.59082E-03 rms(broyden)= 0.59076E-03 rms(prec ) = 0.59076E-03 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2.15246675 Ewald energy TEWEN = -221.44102314 -1/2 Hartree DENC = -15.94758982 -V(xc)+E(xc) XCENC = -18.35552010 PAW double counting = 72.96158616 -38.28399221 entropy T*S EENTRO = 0.00047534 eigenvalues EBANDS = 0.39577397 atomic energy EATOM = 206.85641532 --------------------------------------------------- free energy TOTEN = -11.66140772 eV energy without entropy = -11.66188306 energy(sigma->0) = -11.66156617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- POTLOK: VPU time 0.01: CPU time 0.01 SETDIJ: VPU time 0.01: CPU time 0.01 EDDAV : VPU time 4.02: CPU time 4.12 DOS : VPU time 0.00: CPU time 0.00 ------------------------------------------ LOOP: VPU time 4.07: CPU time 4.17 eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.2880775E-08 (-0.2112966E-06) number of electron 7.9999972 magnetization augmentation part -0.4843549 magnetization Free energy of the ion-electron 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -11.661408 eV energy without entropy= -11.661883 energy(sigma->0) = -11.661566 FORCE on cell =-STRESS in cart. coord. units (eV/reduce length): Direction X Y Z XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2.15 2.15 2.15 Ewald -76.00 -74.01 -71.43 0.04 -3.98 0.03 Hartree 4.33 5.41 6.21 0.01 -1.17 0.00 E(xc) -25.35 -25.39 -25.41 0.00 0.04 0.00 Local -28.64 -31.79 -35.40 -0.04 5.46 -0.03 n-local 78.47 79.05 79.39 0.01 -0.55 0.00 augment -12.41 -12.58 -12.62 0.00 0.07 0.00 Kinetic 53.20 55.66 55.81 -0.01 -0.17 0.00 ------------------------------------------------------------------------------------- Total -4.24 -1.49 -1.31 0.00 -0.30 0.00 in kB -154.26 -54.19 -47.51 0.05 -10.90 0.03 external pressure = -85.32 kB 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timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 186.537 User time (sec): 169.298 System time (sec): 17.238 Elapsed time (sec): 201.854 Maximum memory used (kb): 0. Average memory used (kb): 0. Minor page faults: 1456594 Major page faults: 55 Voluntary context switches: 58