vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:15:07 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density 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 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density 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 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom 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 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density 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 POTCAR: PAW_PBE H 15Jun2001 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.367 0.571 0.412- 31 1.10 32 1.10 8 1.86 7 1.87 2 0.363 0.459 0.557- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.459 0.499 0.393- 37 1.09 39 1.10 38 1.10 8 1.88 4 0.624 0.622 0.351- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.591 0.527 0.503- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.636 0.727 0.505- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.345 0.544 0.523- 17 1.65 18 1.66 2 1.87 1 1.87 8 0.429 0.581 0.408- 20 1.67 19 1.69 1 1.86 3 1.88 9 0.239 0.547 0.557- 43 1.49 42 1.50 18 1.63 25 1.75 10 0.197 0.461 0.699- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.220 0.401 0.516- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.581 0.560 0.388- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.618 0.710 0.388- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.574 0.434 0.248- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.641 0.331 0.317- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.358 0.601 0.599- 33 0.98 7 1.65 18 0.289 0.543 0.516- 9 1.63 7 1.66 19 0.442 0.616 0.506- 40 0.97 8 1.69 20 0.441 0.634 0.325- 41 0.98 8 1.67 21 0.533 0.600 0.383- 54 0.99 12 1.67 22 0.581 0.495 0.321- 12 1.64 14 1.65 23 0.563 0.725 0.376- 61 0.97 13 1.68 24 0.645 0.760 0.318- 62 0.97 13 1.66 25 0.219 0.469 0.591- 9 1.75 10 1.76 11 1.76 26 0.214 0.422 0.406- 49 1.02 48 1.02 11 1.72 27 0.146 0.500 0.719- 51 1.02 50 1.02 10 1.73 28 0.587 0.356 0.291- 14 1.73 16 1.76 15 1.76 29 0.682 0.377 0.265- 69 1.02 70 1.02 16 1.72 30 0.519 0.257 0.228- 71 1.02 72 1.02 15 1.72 31 0.358 0.535 0.360- 1 1.10 32 0.352 0.619 0.395- 1 1.10 33 0.387 0.619 0.589- 17 0.98 34 0.355 0.421 0.508- 2 1.10 35 0.348 0.445 0.621- 2 1.10 36 0.400 0.458 0.567- 2 1.10 37 0.494 0.508 0.390- 3 1.09 38 0.449 0.475 0.330- 3 1.10 39 0.452 0.464 0.448- 3 1.10 40 0.473 0.630 0.513- 19 0.97 41 0.473 0.633 0.310- 20 0.98 42 0.237 0.591 0.637- 9 1.50 43 0.210 0.575 0.485- 9 1.49 44 0.190 0.388 0.713- 10 1.49 45 0.229 0.490 0.765- 10 1.49 46 0.263 0.365 0.522- 11 1.49 47 0.182 0.357 0.543- 11 1.49 48 0.241 0.437 0.370- 26 1.02 49 0.186 0.446 0.384- 26 1.02 50 0.146 0.549 0.734- 27 1.02 51 0.118 0.486 0.685- 27 1.02 52 0.658 0.604 0.369- 4 1.10 53 0.623 0.622 0.277- 4 1.11 54 0.536 0.649 0.379- 21 0.99 55 0.623 0.500 0.507- 5 1.10 56 0.565 0.492 0.523- 5 1.10 57 0.592 0.568 0.553- 5 1.10 58 0.630 0.780 0.523- 6 1.10 59 0.671 0.716 0.514- 6 1.10 60 0.617 0.697 0.552- 6 1.10 61 0.552 0.771 0.373- 23 0.97 62 0.663 0.795 0.343- 24 0.97 63 0.527 0.432 0.220- 14 1.49 64 0.604 0.450 0.171- 14 1.49 65 0.563 0.249 0.376- 15 1.49 66 0.506 0.338 0.358- 15 1.49 67 0.651 0.337 0.414- 16 1.49 68 0.645 0.259 0.288- 16 1.49 69 0.696 0.418 0.296- 29 1.02 70 0.685 0.380 0.198- 29 1.02 71 0.497 0.280 0.187- 30 1.02 72 0.537 0.221 0.194- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.367392650 0.570943960 0.412315910 0.363285950 0.459217380 0.557405950 0.458649580 0.499071460 0.393148450 0.624196860 0.621881160 0.350715800 0.591275590 0.527172440 0.503325380 0.635597760 0.727195410 0.504720580 0.344506490 0.544394450 0.522764050 0.428920920 0.580953540 0.407907860 0.239148440 0.547175870 0.556852110 0.196954720 0.460815480 0.698635670 0.219920830 0.401395420 0.516019230 0.581209110 0.559829480 0.388381600 0.617806860 0.710235560 0.387503840 0.574329490 0.434441580 0.248368350 0.543186800 0.299978610 0.314894630 0.641411030 0.330892990 0.316675680 0.357528600 0.601143860 0.598652920 0.289286110 0.542576110 0.515705630 0.442085340 0.616499550 0.506330570 0.441244250 0.633544270 0.325452480 0.532614440 0.599910370 0.383254110 0.580754600 0.495345380 0.321216130 0.562874800 0.725438510 0.376023600 0.645225990 0.759656930 0.317549580 0.219389500 0.469072200 0.591134370 0.213821850 0.422453370 0.405534370 0.146487350 0.499783740 0.718887730 0.586813690 0.356342520 0.291425320 0.682386410 0.377188120 0.265408640 0.519397660 0.256894660 0.227861410 0.357796290 0.535242180 0.359811950 0.352199580 0.619383820 0.395069020 0.387406990 0.619441230 0.589020730 0.354655910 0.420561340 0.508112070 0.347593820 0.445324150 0.621132500 0.399647950 0.457915360 0.567399290 0.494455960 0.508418160 0.390308800 0.449375960 0.475130410 0.329779090 0.452411640 0.463878190 0.447945260 0.473016950 0.629985700 0.513179280 0.472844030 0.632894830 0.310148150 0.237337920 0.591400680 0.637182360 0.210156410 0.575299470 0.485313340 0.190264980 0.387704480 0.712915510 0.228500400 0.489992380 0.764692440 0.263182820 0.364800980 0.521888680 0.182310770 0.356785190 0.542694500 0.240849080 0.437258650 0.369665430 0.185875710 0.446019450 0.383500130 0.145734150 0.549410900 0.733732520 0.118492200 0.486045290 0.685269250 0.657655340 0.603750110 0.369223140 0.622567930 0.622436710 0.277064910 0.536409520 0.649096380 0.379019750 0.623314970 0.500339850 0.506730670 0.564873560 0.491908810 0.523107400 0.591976570 0.567768770 0.552882640 0.630327570 0.779968920 0.522828770 0.671179460 0.715768920 0.514012690 0.616612930 0.696621300 0.552456830 0.552065190 0.771068210 0.372925190 0.663124570 0.795308660 0.342570520 0.526716150 0.432381370 0.219567600 0.603596410 0.450430470 0.170873830 0.563173950 0.249223650 0.375989750 0.506396480 0.337980700 0.358097750 0.650710370 0.336995240 0.414161470 0.645272140 0.259492300 0.288481410 0.695822260 0.417832700 0.295752110 0.685454450 0.380011190 0.198094970 0.497053190 0.279977110 0.186932880 0.536806140 0.221237640 0.193945080 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) 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 Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 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= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-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 = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 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 = 0.5000 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 = 0.13E+47 mass= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 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 (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands 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; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform 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 37 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.36739265 0.57094396 0.41231591 0.36328595 0.45921738 0.55740595 0.45864958 0.49907146 0.39314845 0.62419686 0.62188116 0.35071580 0.59127559 0.52717244 0.50332538 0.63559776 0.72719541 0.50472058 0.34450649 0.54439445 0.52276405 0.42892092 0.58095354 0.40790786 0.23914844 0.54717587 0.55685211 0.19695472 0.46081548 0.69863567 0.21992083 0.40139542 0.51601923 0.58120911 0.55982948 0.38838160 0.61780686 0.71023556 0.38750384 0.57432949 0.43444158 0.24836835 0.54318680 0.29997861 0.31489463 0.64141103 0.33089299 0.31667568 0.35752860 0.60114386 0.59865292 0.28928611 0.54257611 0.51570563 0.44208534 0.61649955 0.50633057 0.44124425 0.63354427 0.32545248 0.53261444 0.59991037 0.38325411 0.58075460 0.49534538 0.32121613 0.56287480 0.72543851 0.37602360 0.64522599 0.75965693 0.31754958 0.21938950 0.46907220 0.59113437 0.21382185 0.42245337 0.40553437 0.14648735 0.49978374 0.71888773 0.58681369 0.35634252 0.29142532 0.68238641 0.37718812 0.26540864 0.51939766 0.25689466 0.22786141 0.35779629 0.53524218 0.35981195 0.35219958 0.61938382 0.39506902 0.38740699 0.61944123 0.58902073 0.35465591 0.42056134 0.50811207 0.34759382 0.44532415 0.62113250 0.39964795 0.45791536 0.56739929 0.49445596 0.50841816 0.39030880 0.44937596 0.47513041 0.32977909 0.45241164 0.46387819 0.44794526 0.47301695 0.62998570 0.51317928 0.47284403 0.63289483 0.31014815 0.23733792 0.59140068 0.63718236 0.21015641 0.57529947 0.48531334 0.19026498 0.38770448 0.71291551 0.22850040 0.48999238 0.76469244 0.26318282 0.36480098 0.52188868 0.18231077 0.35678519 0.54269450 0.24084908 0.43725865 0.36966543 0.18587571 0.44601945 0.38350013 0.14573415 0.54941090 0.73373252 0.11849220 0.48604529 0.68526925 0.65765534 0.60375011 0.36922314 0.62256793 0.62243671 0.27706491 0.53640952 0.64909638 0.37901975 0.62331497 0.50033985 0.50673067 0.56487356 0.49190881 0.52310740 0.59197657 0.56776877 0.55288264 0.63032757 0.77996892 0.52282877 0.67117946 0.71576892 0.51401269 0.61661293 0.69662130 0.55245683 0.55206519 0.77106821 0.37292519 0.66312457 0.79530866 0.34257052 0.52671615 0.43238137 0.21956760 0.60359641 0.45043047 0.17087383 0.56317395 0.24922365 0.37598975 0.50639648 0.33798070 0.35809775 0.65071037 0.33699524 0.41416147 0.64527214 0.25949230 0.28848141 0.69582226 0.41783270 0.29575211 0.68545445 0.38001119 0.19809497 0.49705319 0.27997711 0.18693288 0.53680614 0.22123764 0.19394508 position of ions in cartesian coordinates (Angst): 11.02177950 11.41887920 6.18473865 10.89857850 9.18434760 8.36108925 13.75948740 9.98142920 5.89722675 18.72590580 12.43762320 5.26073700 17.73826770 10.54344880 7.54988070 19.06793280 14.54390820 7.57080870 10.33519470 10.88788900 7.84146075 12.86762760 11.61907080 6.11861790 7.17445320 10.94351740 8.35278165 5.90864160 9.21630960 10.47953505 6.59762490 8.02790840 7.74028845 17.43627330 11.19658960 5.82572400 18.53420580 14.20471120 5.81255760 17.22988470 8.68883160 3.72552525 16.29560400 5.99957220 4.72341945 19.24233090 6.61785980 4.75013520 10.72585800 12.02287720 8.97979380 8.67858330 10.85152220 7.73558445 13.26256020 12.32999100 7.59495855 13.23732750 12.67088540 4.88178720 15.97843320 11.99820740 5.74881165 17.42263800 9.90690760 4.81824195 16.88624400 14.50877020 5.64035400 19.35677970 15.19313860 4.76324370 6.58168500 9.38144400 8.86701555 6.41465550 8.44906740 6.08301555 4.39462050 9.99567480 10.78331595 17.60441070 7.12685040 4.37137980 20.47159230 7.54376240 3.98112960 15.58192980 5.13789320 3.41792115 10.73388870 10.70484360 5.39717925 10.56598740 12.38767640 5.92603530 11.62220970 12.38882460 8.83531095 10.63967730 8.41122680 7.62168105 10.42781460 8.90648300 9.31698750 11.98943850 9.15830720 8.51098935 14.83367880 10.16836320 5.85463200 13.48127880 9.50260820 4.94668635 13.57234920 9.27756380 6.71917890 14.19050850 12.59971400 7.69768920 14.18532090 12.65789660 4.65222225 7.12013760 11.82801360 9.55773540 6.30469230 11.50598940 7.27970010 5.70794940 7.75408960 10.69373265 6.85501200 9.79984760 11.47038660 7.89548460 7.29601960 7.82833020 5.46932310 7.13570380 8.14041750 7.22547240 8.74517300 5.54498145 5.57627130 8.92038900 5.75250195 4.37202450 10.98821800 11.00598780 3.55476600 9.72090580 10.27903875 19.72966020 12.07500220 5.53834710 18.67703790 12.44873420 4.15597365 16.09228560 12.98192760 5.68529625 18.69944910 10.00679700 7.60096005 16.94620680 9.83817620 7.84661100 17.75929710 11.35537540 8.29323960 18.90982710 15.59937840 7.84243155 20.13538380 14.31537840 7.71019035 18.49838790 13.93242600 8.28685245 16.56195570 15.42136420 5.59387785 19.89373710 15.90617320 5.13855780 15.80148450 8.64762740 3.29351400 18.10789230 9.00860940 2.56310745 16.89521850 4.98447300 5.63984625 15.19189440 6.75961400 5.37146625 19.52131110 6.73990480 6.21242205 19.35816420 5.18984600 4.32722115 20.87466780 8.35665400 4.43628165 20.56363350 7.60022380 2.97142455 14.91159570 5.59954220 2.80399320 16.10418420 4.42475280 2.90917620 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 1508455. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2384 Maximum index for augmentation-charges 4246 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 306 total energy-change (2. order) : 0.1627948E+04 (-0.4227808E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -21837.08432076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.26312691 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00882357 eigenvalues EBANDS = -926.01503960 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1627.94771102 eV energy without entropy = 1627.93888744 energy(sigma->0) = 1627.94476983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1324758E+04 (-0.1246317E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -21837.08432076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.26312691 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03785434 eigenvalues EBANDS = -2250.72616724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 303.18990545 eV energy without entropy = 303.22775980 energy(sigma->0) = 303.20252357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6551559E+03 (-0.6491531E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -21837.08432076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.26312691 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02064849 eigenvalues EBANDS = -2905.94052826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -351.96595273 eV energy without entropy = -351.98660122 energy(sigma->0) = -351.97283556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8092575E+02 (-0.8057600E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -21837.08432076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.26312691 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03366090 eigenvalues EBANDS = -2986.87928745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.89169951 eV energy without entropy = -432.92536041 energy(sigma->0) = -432.90291981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1916549E+01 (-0.1912804E+01) number of electron 184.0000029 magnetization augmentation part 8.2869350 magnetization Broyden mixing: rms(total) = 0.42588E+01 rms(broyden)= 0.42562E+01 rms(prec ) = 0.44181E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -21837.08432076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.26312691 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03386348 eigenvalues EBANDS = -2988.79603867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.80824815 eV energy without entropy = -434.84211163 energy(sigma->0) = -434.81953598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4577978E+02 (-0.1483220E+02) number of electron 184.0000030 magnetization augmentation part 6.4101473 magnetization Broyden mixing: rms(total) = 0.20791E+01 rms(broyden)= 0.20783E+01 rms(prec ) = 0.21169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1546 1.1546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -22261.57450184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.48359034 PAW double counting = 10128.98205541 -9983.48638188 entropy T*S EENTRO = 0.04275374 eigenvalues EBANDS = -2538.64286225 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02847219 eV energy without entropy = -389.07122592 energy(sigma->0) = -389.04272343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3477326E+01 (-0.1258034E+01) number of electron 184.0000031 magnetization augmentation part 6.1105960 magnetization Broyden mixing: rms(total) = 0.10351E+01 rms(broyden)= 0.10349E+01 rms(prec ) = 0.10599E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2933 1.2933 1.2933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -22402.73623696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.71437158 PAW double counting = 15062.26039657 -14917.51337280 entropy T*S EENTRO = 0.04555674 eigenvalues EBANDS = -2401.48873581 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.55114636 eV energy without entropy = -385.59670310 energy(sigma->0) = -385.56633194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1433361E+01 (-0.1858088E+00) number of electron 184.0000030 magnetization augmentation part 6.2110632 magnetization Broyden mixing: rms(total) = 0.41852E+00 rms(broyden)= 0.41846E+00 rms(prec ) = 0.43741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4908 2.3077 1.0824 1.0824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -22474.46353633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.65150751 PAW double counting = 17276.92787292 -17132.39415703 entropy T*S EENTRO = 0.04602277 eigenvalues EBANDS = -2332.05236954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11778540 eV energy without entropy = -384.16380816 energy(sigma->0) = -384.13312632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5263077E+00 (-0.1193477E+00) number of electron 184.0000030 magnetization augmentation part 6.1771320 magnetization Broyden mixing: rms(total) = 0.13228E+00 rms(broyden)= 0.13205E+00 rms(prec ) = 0.15331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2960 2.3202 1.0662 1.0662 0.7313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -22559.82301814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.95681426 PAW double counting = 18979.44673425 -18835.23591013 entropy T*S EENTRO = 0.03692269 eigenvalues EBANDS = -2250.13989492 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59147768 eV energy without entropy = -383.62840037 energy(sigma->0) = -383.60378524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5990345E-01 (-0.3775930E-01) number of electron 184.0000030 magnetization augmentation part 6.1730042 magnetization Broyden mixing: rms(total) = 0.11471E+00 rms(broyden)= 0.11443E+00 rms(prec ) = 0.13174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1314 2.3068 1.1010 0.9398 0.8112 0.4980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -22572.49843098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27586039 PAW double counting = 19020.15773761 -18875.91654189 entropy T*S EENTRO = 0.04215394 eigenvalues EBANDS = -2237.75922760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53157423 eV energy without entropy = -383.57372816 energy(sigma->0) = -383.54562554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.2131348E-01 (-0.2673830E-01) number of electron 184.0000030 magnetization augmentation part 6.1683569 magnetization Broyden mixing: rms(total) = 0.84836E-01 rms(broyden)= 0.84429E-01 rms(prec ) = 0.10051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 2.2191 1.5891 1.0567 1.0567 0.4417 0.4417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -22579.57124609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40578070 PAW double counting = 19018.94175797 -18874.67440742 entropy T*S EENTRO = 0.04614087 eigenvalues EBANDS = -2230.82516108 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51026075 eV energy without entropy = -383.55640162 energy(sigma->0) = -383.52564104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.3154301E-01 (-0.3469343E-02) number of electron 184.0000030 magnetization augmentation part 6.1677391 magnetization Broyden mixing: rms(total) = 0.43276E-01 rms(broyden)= 0.43237E-01 rms(prec ) = 0.59302E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2481 2.3173 2.3173 1.1146 1.1146 0.9603 0.4564 0.4564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -22594.60692520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66031966 PAW double counting = 19007.45112275 -18863.12510455 entropy T*S EENTRO = 0.04409171 eigenvalues EBANDS = -2216.06909641 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47871774 eV energy without entropy = -383.52280945 energy(sigma->0) = -383.49341497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.2187407E-01 (-0.3103052E-02) number of electron 184.0000030 magnetization augmentation part 6.1669270 magnetization Broyden mixing: rms(total) = 0.37841E-01 rms(broyden)= 0.37728E-01 rms(prec ) = 0.48732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2576 2.5955 2.5955 1.1103 1.1103 1.0442 0.6406 0.4822 0.4822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -22619.14249916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09069215 PAW double counting = 19004.67044175 -18860.28174983 entropy T*S EENTRO = 0.04291845 eigenvalues EBANDS = -2192.00352133 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45684366 eV energy without entropy = -383.49976211 energy(sigma->0) = -383.47114981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1791479E-02 (-0.2142573E-02) number of electron 184.0000030 magnetization augmentation part 6.1641686 magnetization Broyden mixing: rms(total) = 0.32678E-01 rms(broyden)= 0.32481E-01 rms(prec ) = 0.40154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2243 2.8158 2.6276 1.0777 1.0777 1.0316 0.7097 0.7097 0.4846 0.4846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -22631.35042268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26926731 PAW double counting = 18990.94224057 -18846.53245972 entropy T*S EENTRO = 0.04597754 eigenvalues EBANDS = -2179.99652950 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45505218 eV energy without entropy = -383.50102972 energy(sigma->0) = -383.47037803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3495185E-02 (-0.2203440E-02) number of electron 184.0000030 magnetization augmentation part 6.1624963 magnetization Broyden mixing: rms(total) = 0.24745E-01 rms(broyden)= 0.24583E-01 rms(prec ) = 0.31123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2567 3.4100 2.4909 1.1711 1.1216 1.1216 0.8827 0.8827 0.4722 0.4722 0.5418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -22638.65210944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35410100 PAW double counting = 18976.86667060 -18832.44847451 entropy T*S EENTRO = 0.04358651 eigenvalues EBANDS = -2172.78919584 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45854737 eV energy without entropy = -383.50213388 energy(sigma->0) = -383.47307621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.6943456E-02 (-0.6403048E-03) number of electron 184.0000030 magnetization augmentation part 6.1622716 magnetization Broyden mixing: rms(total) = 0.10570E-01 rms(broyden)= 0.10506E-01 rms(prec ) = 0.15666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3263 3.7196 2.4676 1.8911 1.1173 1.1173 1.0234 0.8844 0.8844 0.4718 0.4718 0.5400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -22647.80849535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44042648 PAW double counting = 18959.50826638 -18815.07876712 entropy T*S EENTRO = 0.04432208 eigenvalues EBANDS = -2163.73811761 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46549083 eV energy without entropy = -383.50981291 energy(sigma->0) = -383.48026485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1423244E-01 (-0.3790724E-03) number of electron 184.0000030 magnetization augmentation part 6.1613672 magnetization Broyden mixing: rms(total) = 0.62824E-02 rms(broyden)= 0.62778E-02 rms(prec ) = 0.94994E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 4.7763 2.5258 2.3874 1.1805 1.0313 1.0313 0.9061 0.9061 0.7951 0.4717 0.4717 0.5464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -22655.94217309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49179627 PAW double counting = 18950.43918211 -18806.01214564 entropy T*S EENTRO = 0.04400276 eigenvalues EBANDS = -2155.66725998 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47972326 eV energy without entropy = -383.52372602 energy(sigma->0) = -383.49439085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.8373439E-02 (-0.2312544E-03) number of electron 184.0000030 magnetization augmentation part 6.1615685 magnetization Broyden mixing: rms(total) = 0.52884E-02 rms(broyden)= 0.52826E-02 rms(prec ) = 0.68904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4526 5.3165 2.5746 2.4585 1.2439 1.0797 1.0797 0.9970 0.9970 0.8290 0.8290 0.4719 0.4719 0.5342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -22661.05005329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50989044 PAW double counting = 18941.89460483 -18797.46482499 entropy T*S EENTRO = 0.04458795 eigenvalues EBANDS = -2150.58917594 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48809670 eV energy without entropy = -383.53268465 energy(sigma->0) = -383.50295935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.8286373E-02 (-0.9233915E-04) number of electron 184.0000030 magnetization augmentation part 6.1615468 magnetization Broyden mixing: rms(total) = 0.49429E-02 rms(broyden)= 0.49374E-02 rms(prec ) = 0.59312E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5219 5.9779 2.9133 2.4810 1.4654 1.2481 1.2481 0.9098 0.9098 0.9414 0.9414 0.7869 0.4718 0.4718 0.5399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -22663.15937399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50639551 PAW double counting = 18946.11005450 -18801.67946829 entropy T*S EENTRO = 0.04509591 eigenvalues EBANDS = -2148.48596102 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49638307 eV energy without entropy = -383.54147898 energy(sigma->0) = -383.51141504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6500929E-02 (-0.4772387E-04) number of electron 184.0000030 magnetization augmentation part 6.1613714 magnetization Broyden mixing: rms(total) = 0.24247E-02 rms(broyden)= 0.24126E-02 rms(prec ) = 0.31360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6191 7.1074 3.2611 2.3896 2.1461 1.2084 1.2084 1.0047 1.0047 0.8550 0.8550 0.8816 0.8816 0.4718 0.4718 0.5397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -22664.54511331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50171310 PAW double counting = 18952.70580033 -18808.27486037 entropy T*S EENTRO = 0.04513395 eigenvalues EBANDS = -2147.10243201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50288400 eV energy without entropy = -383.54801796 energy(sigma->0) = -383.51792866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.3877280E-02 (-0.2682072E-04) number of electron 184.0000030 magnetization augmentation part 6.1613952 magnetization Broyden mixing: rms(total) = 0.20772E-02 rms(broyden)= 0.20747E-02 rms(prec ) = 0.25214E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5762 7.1657 3.2159 2.3281 1.8682 1.3801 1.3801 1.0945 1.0945 0.8341 0.8341 0.4718 0.4718 0.9458 0.7974 0.7974 0.5392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -22665.25315876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49479319 PAW double counting = 18954.71515757 -18810.28252920 entropy T*S EENTRO = 0.04552975 eigenvalues EBANDS = -2146.39342814 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50676128 eV energy without entropy = -383.55229103 energy(sigma->0) = -383.52193787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1231155E-02 (-0.9290780E-05) number of electron 184.0000030 magnetization augmentation part 6.1611627 magnetization Broyden mixing: rms(total) = 0.16217E-02 rms(broyden)= 0.16154E-02 rms(prec ) = 0.20180E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5944 7.3800 3.4798 2.1998 1.9699 1.6634 1.6634 1.0702 1.0702 0.8586 0.8586 0.4718 0.4718 0.9077 0.9077 0.7963 0.7963 0.5389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -22665.38978301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49399318 PAW double counting = 18953.85624998 -18809.42347007 entropy T*S EENTRO = 0.04589175 eigenvalues EBANDS = -2146.25774858 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50799244 eV energy without entropy = -383.55388419 energy(sigma->0) = -383.52328969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.1756389E-02 (-0.7925947E-05) number of electron 184.0000030 magnetization augmentation part 6.1611900 magnetization Broyden mixing: rms(total) = 0.99736E-03 rms(broyden)= 0.99490E-03 rms(prec ) = 0.13515E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6794 7.9803 4.2497 2.5350 2.5350 2.0582 1.1456 1.1456 1.0603 1.0603 1.0024 0.8340 0.8340 0.4718 0.4718 0.5391 0.8071 0.7499 0.7499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -22665.60910707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49048451 PAW double counting = 18954.57669784 -18810.14363614 entropy T*S EENTRO = 0.04627485 eigenvalues EBANDS = -2146.03733713 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50974883 eV energy without entropy = -383.55602368 energy(sigma->0) = -383.52517378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.9751826E-03 (-0.9986959E-05) number of electron 184.0000030 magnetization augmentation part 6.1611640 magnetization Broyden mixing: rms(total) = 0.12167E-02 rms(broyden)= 0.12141E-02 rms(prec ) = 0.14915E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5948 7.9776 4.2403 2.5317 2.5317 2.0512 1.1450 1.1450 1.0614 1.0614 1.0094 0.8353 0.8353 0.4718 0.4718 0.5391 0.8079 0.7562 0.7562 0.0727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -22665.80443815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48928254 PAW double counting = 18954.90204086 -18810.46892143 entropy T*S EENTRO = 0.04685198 eigenvalues EBANDS = -2145.84241412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51072401 eV energy without entropy = -383.55757599 energy(sigma->0) = -383.52634134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.2083696E-05 (-0.3003628E-05) number of electron 184.0000030 magnetization augmentation part 6.1611640 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.92516871 -Hartree energ DENC = -22665.80252245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48927514 PAW double counting = 18954.90757967 -18810.47445534 entropy T*S EENTRO = 0.04684136 eigenvalues EBANDS = -2145.84431461 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51072193 eV energy without entropy = -383.55756329 energy(sigma->0) = -383.52633571 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.1329 2 -57.2173 3 -57.1822 4 -58.0036 5 -57.8912 6 -58.3554 7 -92.8468 8 -92.8728 9 -93.0964 10 -92.9492 11 -92.9167 12 -93.5918 13 -93.9541 14 -93.4195 15 -93.0144 16 -93.1489 17 -79.1540 18 -79.6595 19 -79.8387 20 -79.4751 21 -80.0277 22 -80.1451 23 -80.9888 24 -80.6164 25 -72.1072 26 -72.3100 27 -72.4766 28 -72.1675 29 -72.6521 30 -72.3557 31 -41.2910 32 -41.2056 33 -43.2590 34 -41.0396 35 -41.0041 36 -41.0554 37 -41.0499 38 -41.0522 39 -41.0698 40 -44.1720 41 -43.7489 42 -39.8699 43 -39.7826 44 -39.9633 45 -39.9579 46 -39.8808 47 -39.9340 48 -43.0059 49 -43.0323 50 -43.1492 51 -43.1693 52 -42.1059 53 -42.0411 54 -43.8860 55 -41.6744 56 -41.6218 57 -41.7202 58 -42.1711 59 -42.1422 60 -42.1229 61 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2.05620 91 -5.5076 2.03619 92 -5.4480 1.87801 93 -1.0928 -0.00000 94 -0.6119 -0.00000 95 -0.4308 -0.00000 96 -0.3573 -0.00000 97 -0.3209 -0.00000 98 -0.2088 -0.00000 99 -0.1110 -0.00000 100 0.1052 0.00000 101 0.1307 0.00000 102 0.1447 0.00000 103 0.1894 0.00000 104 0.2819 0.00000 105 0.3203 0.00000 106 0.3674 0.00000 107 0.4298 0.00000 108 0.4445 0.00000 109 0.5019 0.00000 110 0.5308 0.00000 111 0.5530 0.00000 112 0.5964 0.00000 113 0.6166 0.00000 114 0.6329 0.00000 115 0.6963 0.00000 116 0.7195 0.00000 117 0.7263 0.00000 118 0.7690 0.00000 119 0.8183 0.00000 120 0.8559 0.00000 121 0.8836 0.00000 122 0.8929 0.00000 123 0.9459 0.00000 124 0.9589 0.00000 125 0.9836 0.00000 126 1.0160 0.00000 127 1.0313 0.00000 128 1.0699 0.00000 129 1.0754 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.153 13.500 0.001 -0.003 -0.001 -0.002 0.009 0.005 13.500 17.950 0.001 -0.004 -0.002 -0.003 0.012 0.006 0.001 0.001 -4.293 -0.002 0.001 8.399 0.004 -0.002 -0.003 -0.004 -0.002 -4.288 -0.002 0.004 8.391 0.004 -0.001 -0.002 0.001 -0.002 -4.286 -0.002 0.004 8.387 -0.002 -0.003 8.399 0.004 -0.002 -18.569 -0.008 0.005 0.009 0.012 0.004 8.391 0.004 -0.008 -18.553 -0.007 0.005 0.006 -0.002 0.004 8.387 0.005 -0.007 -18.545 total augmentation occupancy for first ion, spin component: 1 7.337 -3.121 0.057 -0.172 -0.100 0.008 -0.027 -0.015 -3.121 1.353 -0.041 0.138 0.077 -0.004 0.015 0.009 0.057 -0.041 1.598 -0.003 0.001 0.140 0.004 -0.003 -0.172 0.138 -0.003 1.604 -0.011 0.004 0.130 0.003 -0.100 0.077 0.001 -0.011 1.608 -0.003 0.003 0.126 0.008 -0.004 0.140 0.004 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.004 0.130 0.003 0.001 0.011 0.000 -0.015 0.009 -0.003 0.003 0.126 -0.000 0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4621.70966 5750.71015 5948.49292 1651.01030 975.69633 -2197.48062 Hartree 6367.88250 7819.52129 8478.86706 1388.44800 804.35047 -2013.78104 E(xc) -723.20438 -723.95109 -725.24355 0.73079 0.40571 -0.20346 Local -12924.17278-15547.47868-16463.05035 -3013.96709 -1752.37015 4215.40983 n-local -65.92250 -62.57127 -66.37407 0.37160 0.47099 0.47142 augment 8.26599 9.74879 13.50626 -1.31237 -1.12091 -0.10715 Kinetic 2693.90176 2729.88144 2789.50380 -23.47199 -27.55565 -4.52664 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.7769970 -11.3766215 -11.5351762 1.8092362 -0.1232046 -0.2176660 in kB -1.5624784 -2.0252628 -2.0534887 0.3220797 -0.0219328 -0.0387488 external PRESSURE = -1.8804099 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.120E+03 -.331E+02 0.113E+03 -.118E+03 0.325E+02 -.110E+03 -.143E+01 0.624E+00 -.301E+01 -.266E-02 -.166E-02 -.117E-01 0.211E+01 0.155E+03 -.774E+02 -.321E+01 -.152E+03 0.765E+02 0.113E+01 -.297E+01 0.932E+00 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0.284E+02 -.294E+01 -.575E+01 -.328E+01 -.411E-03 -.331E-03 0.107E-03 -.477E+02 0.618E+01 0.875E+02 0.484E+02 -.583E+01 -.948E+02 -.711E+00 -.349E+00 0.720E+01 -.617E-03 -.267E-03 -.356E-03 0.600E+02 -.432E+01 0.610E+02 -.647E+02 0.746E+01 -.652E+02 0.478E+01 -.318E+01 0.424E+01 0.214E-02 -.391E-03 0.102E-02 -.309E+02 0.779E+02 0.505E+02 0.344E+02 -.829E+02 -.539E+02 -.359E+01 0.505E+01 0.350E+01 -.350E-03 0.207E-02 0.126E-02 ----------------------------------------------------------------------------------------------- -.103E+03 -.555E+02 0.603E+01 0.185E-12 -.256E-12 0.135E-12 0.103E+03 0.556E+02 -.593E+01 -.143E-01 -.154E+00 -.905E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.02178 11.41888 6.18474 0.026698 -0.007666 0.022234 10.89858 9.18435 8.36109 0.027988 -0.040456 0.031046 13.75949 9.98143 5.89723 -0.118294 0.035361 -0.007488 18.72591 12.43762 5.26074 0.023363 0.004494 0.011578 17.73827 10.54345 7.54988 0.019042 0.017196 -0.007280 19.06793 14.54391 7.57081 0.012136 0.007765 0.016781 10.33519 10.88789 7.84146 -0.206676 -0.024313 -0.023899 12.86763 11.61907 6.11862 0.087195 -0.085809 -0.026959 7.17445 10.94352 8.35278 -0.151178 0.049341 0.056038 5.90864 9.21631 10.47954 0.015044 -0.015490 0.006936 6.59762 8.02791 7.74029 0.000824 -0.017267 0.005786 17.43627 11.19659 5.82572 0.076076 -0.005559 0.036063 18.53421 14.20471 5.81256 0.050373 -0.027464 -0.021039 17.22988 8.68883 3.72553 0.024728 0.056055 0.086546 16.29560 5.99957 4.72342 -0.003594 -0.011791 -0.062576 19.24233 6.61786 4.75014 -0.038072 0.038412 -0.007543 10.72586 12.02288 8.97979 -0.021876 0.019853 0.043212 8.67858 10.85152 7.73558 0.259092 -0.020579 -0.032717 13.26256 12.32999 7.59496 -0.015363 -0.047625 0.073658 13.23733 12.67089 4.88179 0.027026 -0.060633 -0.066951 15.97843 11.99821 5.74881 0.023295 0.207768 0.004017 17.42264 9.90691 4.81824 -0.048962 -0.026335 -0.082649 16.88624 14.50877 5.64035 0.070739 0.018336 0.001992 19.35678 15.19314 4.76324 0.025946 0.041169 -0.032137 6.58168 9.38144 8.86702 -0.008159 -0.003753 0.002463 6.41466 8.44907 6.08302 0.012052 -0.000642 0.001006 4.39462 9.99567 10.78332 0.021406 0.003691 -0.000224 17.60441 7.12685 4.37138 0.040894 0.040453 0.024510 20.47159 7.54376 3.98113 -0.009231 -0.010962 0.024695 15.58193 5.13789 3.41792 -0.022659 -0.047602 -0.104424 10.73389 10.70484 5.39718 -0.045455 -0.030600 -0.026311 10.56599 12.38768 5.92604 -0.062665 0.054100 -0.011546 11.62221 12.38882 8.83531 0.027215 0.011265 -0.004215 10.63968 8.41123 7.62168 -0.006082 0.005776 -0.003564 10.42781 8.90648 9.31699 -0.001790 0.002999 -0.009261 11.98944 9.15831 8.51099 -0.030705 0.002882 0.001400 14.83368 10.16836 5.85463 0.009175 -0.084079 0.007333 13.48128 9.50261 4.94669 -0.105005 -0.046849 0.024830 13.57235 9.27756 6.71918 -0.122713 -0.040026 -0.007489 14.19051 12.59971 7.69769 -0.012215 -0.075693 -0.029460 14.18532 12.65790 4.65222 -0.097126 -0.100383 -0.019316 7.12014 11.82801 9.55774 -0.002652 -0.004892 -0.006219 6.30469 11.50599 7.27970 -0.008733 -0.003903 0.005855 5.70795 7.75409 10.69373 0.005459 0.012186 -0.001607 6.85501 9.79985 11.47039 0.004615 0.003728 -0.009378 7.89548 7.29602 7.82833 0.000664 0.002934 0.001969 5.46932 7.13570 8.14042 0.001252 0.009768 -0.003510 7.22547 8.74517 5.54498 0.000684 -0.000195 -0.000480 5.57627 8.92039 5.75250 -0.010817 0.011026 -0.004267 4.37202 10.98822 11.00599 0.003340 0.009105 0.000228 3.55477 9.72091 10.27904 -0.010545 -0.005340 -0.006783 19.72966 12.07500 5.53835 0.040466 0.052158 -0.053971 18.67704 12.44873 4.15597 0.069626 0.007925 0.025126 16.09229 12.98193 5.68530 0.099090 -0.083975 0.015695 18.69945 10.00680 7.60096 -0.037259 0.014743 0.015628 16.94621 9.83818 7.84661 0.011274 0.022870 -0.028266 17.75930 11.35538 8.29324 0.011870 -0.012902 0.003495 18.90983 15.59938 7.84243 0.001965 0.005201 0.007461 20.13538 14.31538 7.71019 0.011343 0.000335 0.017558 18.49839 13.93243 8.28685 0.001680 0.000195 -0.008355 16.56196 15.42136 5.59388 0.008279 0.015271 -0.006792 19.89374 15.90617 5.13856 0.030633 0.051998 -0.000134 15.80148 8.64763 3.29351 0.000365 0.015196 0.006354 18.10789 9.00861 2.56311 -0.005598 0.008794 0.012028 16.89522 4.98447 5.63985 0.002816 0.004538 0.010776 15.19189 6.75961 5.37147 -0.010610 0.008132 0.007184 19.52131 6.73990 6.21242 0.004901 0.002563 0.005126 19.35816 5.18985 4.32722 0.000839 0.005160 0.000421 20.87467 8.35665 4.43628 0.011479 0.010778 0.005232 20.56363 7.60022 2.97142 -0.001510 0.005055 -0.028875 14.91160 5.59954 2.80399 0.065902 -0.043129 0.061222 16.10418 4.42475 2.90918 -0.053308 0.089339 0.062207 ----------------------------------------------------------------------------------- total drift: -0.020447 -0.010474 0.011905 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5107219273 eV energy without entropy= -383.5575632852 energy(sigma->0) = -383.52633571 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.501 0.013 2.185 2 0.672 1.505 0.017 2.194 3 0.673 1.509 0.017 2.200 4 0.671 1.495 0.013 2.180 5 0.672 1.504 0.017 2.192 6 0.671 1.506 0.017 2.194 7 0.667 0.958 0.332 1.957 8 0.673 0.958 0.314 1.945 9 0.674 0.968 0.278 1.920 10 0.679 0.981 0.235 1.895 11 0.680 0.981 0.236 1.896 12 0.664 0.960 0.338 1.962 13 0.673 0.960 0.317 1.949 14 0.671 0.962 0.274 1.907 15 0.678 0.982 0.237 1.897 16 0.679 0.978 0.238 1.895 17 1.244 2.949 0.011 4.204 18 1.233 2.980 0.004 4.217 19 1.243 2.946 0.010 4.199 20 1.247 2.939 0.011 4.197 21 1.245 2.953 0.010 4.207 22 1.230 2.987 0.004 4.220 23 1.239 2.960 0.009 4.209 24 1.245 2.946 0.011 4.202 25 0.976 2.186 0.006 3.169 26 0.962 2.239 0.014 3.215 27 0.965 2.231 0.014 3.209 28 0.974 2.196 0.006 3.176 29 0.959 2.244 0.014 3.217 30 0.962 2.237 0.014 3.212 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.164 0.002 0.000 0.166 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.165 40 0.154 0.006 0.000 0.160 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.144 0.006 0.000 0.150 55 0.161 0.002 0.000 0.163 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.164 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.08 55.81 3.04 91.93 total amount of memory used by VASP MPI-rank0 1508455. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 265.406 User time (sec): 261.395 System time (sec): 4.011 Elapsed time (sec): 265.503 Maximum memory used (kb): 2822220. Average memory used (kb): N/A Minor page faults: 221794 Major page faults: 0 Voluntary context switches: 3336