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 03:00:21 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 NPAR = 3 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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.550 0.582 0.490- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.270 0.490 0.285- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.449 0.474 0.361- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.375 0.422 0.486- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.606 0.575 0.439- 22 1.65 21 1.66 5 1.86 4 1.87 13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.635 0.422 0.434- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.571 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.565 0.367 0.559- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.282 0.523 0.187- 33 0.98 7 1.65 18 0.309 0.510 0.356- 9 1.65 7 1.65 19 0.193 0.561 0.152- 40 0.97 8 1.68 20 0.134 0.596 0.273- 41 0.97 8 1.67 21 0.603 0.584 0.329- 54 0.98 12 1.66 22 0.625 0.500 0.462- 14 1.64 12 1.65 23 0.638 0.715 0.330- 61 0.97 13 1.68 24 0.690 0.767 0.457- 62 0.97 13 1.67 25 0.395 0.476 0.403- 10 1.74 9 1.75 11 1.76 26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.72 27 0.470 0.555 0.364- 51 1.02 50 1.02 10 1.73 28 0.590 0.370 0.453- 14 1.74 15 1.76 16 1.76 29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.72 30 0.606 0.258 0.326- 71 1.02 72 1.02 15 1.73 31 0.204 0.498 0.385- 1 1.10 32 0.223 0.578 0.351- 1 1.10 33 0.257 0.543 0.156- 17 0.98 34 0.262 0.374 0.344- 2 1.10 35 0.299 0.378 0.251- 2 1.10 36 0.241 0.380 0.233- 2 1.10 37 0.111 0.462 0.178- 3 1.10 38 0.122 0.438 0.290- 3 1.10 39 0.160 0.416 0.204- 3 1.10 40 0.175 0.584 0.108- 19 0.97 41 0.105 0.584 0.299- 20 0.97 42 0.377 0.559 0.271- 9 1.49 43 0.360 0.598 0.422- 9 1.49 44 0.474 0.423 0.414- 10 1.50 45 0.452 0.456 0.264- 10 1.49 46 0.344 0.373 0.445- 11 1.49 47 0.415 0.388 0.525- 11 1.49 48 0.315 0.476 0.560- 26 1.02 49 0.362 0.490 0.615- 26 1.02 50 0.494 0.569 0.322- 27 1.02 51 0.475 0.577 0.425- 27 1.02 52 0.641 0.641 0.559- 4 1.10 53 0.679 0.620 0.473- 4 1.10 54 0.615 0.626 0.307- 21 0.98 55 0.549 0.572 0.562- 5 1.10 56 0.529 0.543 0.458- 5 1.10 57 0.534 0.631 0.477- 5 1.10 58 0.594 0.827 0.456- 6 1.10 59 0.597 0.782 0.559- 6 1.10 60 0.563 0.752 0.471- 6 1.10 61 0.646 0.752 0.293- 23 0.97 62 0.690 0.802 0.501- 24 0.97 63 0.647 0.418 0.338- 14 1.49 64 0.675 0.402 0.489- 14 1.49 65 0.529 0.289 0.397- 15 1.49 66 0.562 0.364 0.284- 15 1.49 67 0.528 0.417 0.566- 16 1.49 68 0.548 0.298 0.571- 16 1.49 69 0.607 0.434 0.661- 29 1.02 70 0.628 0.357 0.659- 29 1.02 71 0.630 0.270 0.282- 30 1.02 72 0.615 0.221 0.368- 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) 0.215583750 0.526784820 0.326777140 0.267558500 0.396612060 0.278025530 0.137328220 0.455542120 0.228048770 0.645022660 0.639252100 0.485822060 0.549559780 0.581907410 0.489752810 0.594679190 0.776133190 0.485689120 0.269517880 0.489804810 0.285008210 0.168892080 0.535239130 0.245817320 0.360934360 0.539084820 0.361011230 0.449474410 0.474082230 0.360625620 0.375247160 0.421811450 0.485701540 0.605870570 0.575496800 0.438510160 0.642283550 0.725738360 0.440919530 0.635468990 0.422479550 0.434305230 0.570580930 0.321114400 0.363901330 0.565370890 0.367041270 0.558881960 0.282083480 0.522795210 0.187124180 0.309439770 0.510182190 0.355887820 0.193396410 0.561209960 0.151601960 0.133522930 0.596305520 0.272818360 0.602516920 0.583621610 0.328847310 0.624994800 0.500404140 0.462180110 0.638073510 0.714844160 0.330461340 0.689853690 0.767122490 0.456672820 0.395402140 0.475916010 0.402832720 0.346149750 0.459681750 0.571045040 0.469665760 0.554924290 0.364123400 0.590116280 0.370392080 0.452541570 0.600742110 0.385858280 0.645678350 0.605533840 0.258410470 0.326499490 0.203967450 0.498184010 0.385263120 0.223428610 0.577623230 0.350939940 0.256582190 0.543012070 0.156424060 0.262389650 0.373605590 0.343849160 0.299271440 0.377565950 0.251253090 0.240775120 0.379540550 0.233325400 0.110809380 0.461768860 0.178008590 0.121797010 0.437836250 0.290262450 0.159733110 0.415730000 0.204454600 0.174872390 0.584217920 0.108352230 0.105132630 0.583985660 0.298884160 0.377334780 0.558991630 0.271200480 0.359858390 0.597864620 0.422175950 0.474155570 0.422706200 0.414049570 0.452163790 0.456418890 0.264080690 0.343857640 0.372723630 0.445268510 0.414817820 0.387656290 0.524726650 0.314550050 0.476197380 0.559928110 0.362185940 0.490138130 0.614938390 0.494479750 0.568697280 0.321534700 0.475051160 0.576725550 0.424506980 0.640510150 0.640547420 0.558806930 0.679009010 0.620458050 0.473434290 0.615066120 0.625709550 0.306565030 0.549033380 0.572013020 0.561785120 0.528988900 0.543338330 0.457954110 0.534129110 0.631020460 0.476905620 0.593917260 0.826566920 0.456309700 0.596736060 0.781668980 0.558635560 0.562594880 0.752022520 0.470547610 0.645992020 0.752304050 0.292533240 0.690213790 0.802134740 0.501310240 0.646967640 0.417561000 0.337597270 0.674653030 0.402266040 0.489173920 0.528819600 0.289220980 0.396856920 0.562400270 0.364034990 0.284489030 0.528220020 0.416519050 0.565527790 0.548229990 0.297624190 0.570746520 0.607173400 0.434372670 0.660905640 0.627649490 0.356746250 0.659064570 0.630192020 0.269560600 0.282315750 0.615103570 0.220630800 0.367804320 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) 0.21558375 0.52678482 0.32677714 0.26755850 0.39661206 0.27802553 0.13732822 0.45554212 0.22804877 0.64502266 0.63925210 0.48582206 0.54955978 0.58190741 0.48975281 0.59467919 0.77613319 0.48568912 0.26951788 0.48980481 0.28500821 0.16889208 0.53523913 0.24581732 0.36093436 0.53908482 0.36101123 0.44947441 0.47408223 0.36062562 0.37524716 0.42181145 0.48570154 0.60587057 0.57549680 0.43851016 0.64228355 0.72573836 0.44091953 0.63546899 0.42247955 0.43430523 0.57058093 0.32111440 0.36390133 0.56537089 0.36704127 0.55888196 0.28208348 0.52279521 0.18712418 0.30943977 0.51018219 0.35588782 0.19339641 0.56120996 0.15160196 0.13352293 0.59630552 0.27281836 0.60251692 0.58362161 0.32884731 0.62499480 0.50040414 0.46218011 0.63807351 0.71484416 0.33046134 0.68985369 0.76712249 0.45667282 0.39540214 0.47591601 0.40283272 0.34614975 0.45968175 0.57104504 0.46966576 0.55492429 0.36412340 0.59011628 0.37039208 0.45254157 0.60074211 0.38585828 0.64567835 0.60553384 0.25841047 0.32649949 0.20396745 0.49818401 0.38526312 0.22342861 0.57762323 0.35093994 0.25658219 0.54301207 0.15642406 0.26238965 0.37360559 0.34384916 0.29927144 0.37756595 0.25125309 0.24077512 0.37954055 0.23332540 0.11080938 0.46176886 0.17800859 0.12179701 0.43783625 0.29026245 0.15973311 0.41573000 0.20445460 0.17487239 0.58421792 0.10835223 0.10513263 0.58398566 0.29888416 0.37733478 0.55899163 0.27120048 0.35985839 0.59786462 0.42217595 0.47415557 0.42270620 0.41404957 0.45216379 0.45641889 0.26408069 0.34385764 0.37272363 0.44526851 0.41481782 0.38765629 0.52472665 0.31455005 0.47619738 0.55992811 0.36218594 0.49013813 0.61493839 0.49447975 0.56869728 0.32153470 0.47505116 0.57672555 0.42450698 0.64051015 0.64054742 0.55880693 0.67900901 0.62045805 0.47343429 0.61506612 0.62570955 0.30656503 0.54903338 0.57201302 0.56178512 0.52898890 0.54333833 0.45795411 0.53412911 0.63102046 0.47690562 0.59391726 0.82656692 0.45630970 0.59673606 0.78166898 0.55863556 0.56259488 0.75202252 0.47054761 0.64599202 0.75230405 0.29253324 0.69021379 0.80213474 0.50131024 0.64696764 0.41756100 0.33759727 0.67465303 0.40226604 0.48917392 0.52881960 0.28922098 0.39685692 0.56240027 0.36403499 0.28448903 0.52822002 0.41651905 0.56552779 0.54822999 0.29762419 0.57074652 0.60717340 0.43437267 0.66090564 0.62764949 0.35674625 0.65906457 0.63019202 0.26956060 0.28231575 0.61510357 0.22063080 0.36780432 position of ions in cartesian coordinates (Angst): 6.46751250 10.53569640 4.90165710 8.02675500 7.93224120 4.17038295 4.11984660 9.11084240 3.42073155 19.35067980 12.78504200 7.28733090 16.48679340 11.63814820 7.34629215 17.84037570 15.52266380 7.28533680 8.08553640 9.79609620 4.27512315 5.06676240 10.70478260 3.68725980 10.82803080 10.78169640 5.41516845 13.48423230 9.48164460 5.40938430 11.25741480 8.43622900 7.28552310 18.17611710 11.50993600 6.57765240 19.26850650 14.51476720 6.61379295 19.06406970 8.44959100 6.51457845 17.11742790 6.42228800 5.45851995 16.96112670 7.34082540 8.38322940 8.46250440 10.45590420 2.80686270 9.28319310 10.20364380 5.33831730 5.80189230 11.22419920 2.27402940 4.00568790 11.92611040 4.09227540 18.07550760 11.67243220 4.93270965 18.74984400 10.00808280 6.93270165 19.14220530 14.29688320 4.95692010 20.69561070 15.34244980 6.85009230 11.86206420 9.51832020 6.04249080 10.38449250 9.19363500 8.56567560 14.08997280 11.09848580 5.46185100 17.70348840 7.40784160 6.78812355 18.02226330 7.71716560 9.68517525 18.16601520 5.16820940 4.89749235 6.11902350 9.96368020 5.77894680 6.70285830 11.55246460 5.26409910 7.69746570 10.86024140 2.34636090 7.87168950 7.47211180 5.15773740 8.97814320 7.55131900 3.76879635 7.22325360 7.59081100 3.49988100 3.32428140 9.23537720 2.67012885 3.65391030 8.75672500 4.35393675 4.79199330 8.31460000 3.06681900 5.24617170 11.68435840 1.62528345 3.15397890 11.67971320 4.48326240 11.32004340 11.17983260 4.06800720 10.79575170 11.95729240 6.33263925 14.22466710 8.45412400 6.21074355 13.56491370 9.12837780 3.96121035 10.31572920 7.45447260 6.67902765 12.44453460 7.75312580 7.87089975 9.43650150 9.52394760 8.39892165 10.86557820 9.80276260 9.22407585 14.83439250 11.37394560 4.82302050 14.25153480 11.53451100 6.36760470 19.21530450 12.81094840 8.38210395 20.37027030 12.40916100 7.10151435 18.45198360 12.51419100 4.59847545 16.47100140 11.44026040 8.42677680 15.86966700 10.86676660 6.86931165 16.02387330 12.62040920 7.15358430 17.81751780 16.53133840 6.84464550 17.90208180 15.63337960 8.37953340 16.87784640 15.04045040 7.05821415 19.37976060 15.04608100 4.38799860 20.70641370 16.04269480 7.51965360 19.40902920 8.35122000 5.06395905 20.23959090 8.04532080 7.33760880 15.86458800 5.78441960 5.95285380 16.87200810 7.28069980 4.26733545 15.84660060 8.33038100 8.48291685 16.44689970 5.95248380 8.56119780 18.21520200 8.68745340 9.91358460 18.82948470 7.13492500 9.88596855 18.90576060 5.39121200 4.23473625 18.45310710 4.41261600 5.51706480 -------------------------------------------------------------------------------------------------------- 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 563029. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7997. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. 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 2399 Maximum index for augmentation-charges 1427 (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 : 330 total energy-change (2. order) : 0.1450983E+04 (-0.4422390E+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 = 14852.94340795 -Hartree energ DENC = -20369.05394851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23464311 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00274151 eigenvalues EBANDS = -1102.98854523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.98276799 eV energy without entropy = 1450.98550950 energy(sigma->0) = 1450.98368183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223394E+04 (-0.1147217E+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 = 14852.94340795 -Hartree energ DENC = -20369.05394851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23464311 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05634733 eigenvalues EBANDS = -2326.44153547 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.58886660 eV energy without entropy = 227.53251927 energy(sigma->0) = 227.57008415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5929903E+03 (-0.5896956E+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 = 14852.94340795 -Hartree energ DENC = -20369.05394851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23464311 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03128442 eigenvalues EBANDS = -2919.40672608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.40138693 eV energy without entropy = -365.43267135 energy(sigma->0) = -365.41181507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6780127E+02 (-0.6754634E+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 = 14852.94340795 -Hartree energ DENC = -20369.05394851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23464311 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03899081 eigenvalues EBANDS = -2987.21570729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.20266174 eV energy without entropy = -433.24165256 energy(sigma->0) = -433.21565868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1483591E+01 (-0.1481138E+01) number of electron 184.0000009 magnetization augmentation part 8.2871429 magnetization Broyden mixing: rms(total) = 0.42647E+01 rms(broyden)= 0.42623E+01 rms(prec ) = 0.44245E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -20369.05394851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23464311 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03940940 eigenvalues EBANDS = -2988.69971736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.68625323 eV energy without entropy = -434.72566263 energy(sigma->0) = -434.69938969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4582185E+02 (-0.1483357E+02) number of electron 184.0000000 magnetization augmentation part 6.3906408 magnetization Broyden mixing: rms(total) = 0.20823E+01 rms(broyden)= 0.20815E+01 rms(prec ) = 0.21204E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -20797.32798048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.48557110 PAW double counting = 10131.30724657 -9985.82067951 entropy T*S EENTRO = 0.04503320 eigenvalues EBANDS = -2534.73871238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.86440795 eV energy without entropy = -388.90944114 energy(sigma->0) = -388.87941901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3434961E+01 (-0.1321136E+01) number of electron 184.0000000 magnetization augmentation part 6.0999915 magnetization Broyden mixing: rms(total) = 0.10408E+01 rms(broyden)= 0.10406E+01 rms(prec ) = 0.10660E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 1.2876 1.2876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -20940.00088657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.64590149 PAW double counting = 15039.59754615 -14894.83242017 entropy T*S EENTRO = 0.02810818 eigenvalues EBANDS = -2396.05280956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.42944694 eV energy without entropy = -385.45755512 energy(sigma->0) = -385.43881634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1465660E+01 (-0.2034457E+00) number of electron 184.0000001 magnetization augmentation part 6.1956844 magnetization Broyden mixing: rms(total) = 0.42980E+00 rms(broyden)= 0.42974E+00 rms(prec ) = 0.44871E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 2.2623 1.0714 1.0714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21013.89967291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.61949762 PAW double counting = 17269.84038098 -17125.28916758 entropy T*S EENTRO = 0.04718867 eigenvalues EBANDS = -2324.46712719 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.96378685 eV energy without entropy = -384.01097553 energy(sigma->0) = -383.97951641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5490399E+00 (-0.6729357E-01) number of electron 184.0000002 magnetization augmentation part 6.1685843 magnetization Broyden mixing: rms(total) = 0.12486E+00 rms(broyden)= 0.12462E+00 rms(prec ) = 0.14590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3075 2.3319 1.0701 1.0701 0.7580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21096.75701969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.74639082 PAW double counting = 18943.52760341 -18799.28214869 entropy T*S EENTRO = 0.04819224 eigenvalues EBANDS = -2244.88287855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41474692 eV energy without entropy = -383.46293915 energy(sigma->0) = -383.43081100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5728788E-01 (-0.4815919E-01) number of electron 184.0000001 magnetization augmentation part 6.1563924 magnetization Broyden mixing: rms(total) = 0.12095E+00 rms(broyden)= 0.12067E+00 rms(prec ) = 0.13950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1623 2.2951 1.2028 0.9525 0.9525 0.4085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21114.97327968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28952583 PAW double counting = 19050.07465241 -18905.81436219 entropy T*S EENTRO = 0.05348059 eigenvalues EBANDS = -2227.17258954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35745904 eV energy without entropy = -383.41093963 energy(sigma->0) = -383.37528590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2264406E-01 (-0.3082266E-01) number of electron 184.0000001 magnetization augmentation part 6.1587303 magnetization Broyden mixing: rms(total) = 0.10038E+00 rms(broyden)= 0.10005E+00 rms(prec ) = 0.11616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1082 2.2227 1.5071 1.0522 1.0522 0.5183 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21123.19542492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40098255 PAW double counting = 19031.43210030 -18887.13560633 entropy T*S EENTRO = 0.05697730 eigenvalues EBANDS = -2219.07895743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33481498 eV energy without entropy = -383.39179229 energy(sigma->0) = -383.35380742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2625761E-01 (-0.8561157E-02) number of electron 184.0000001 magnetization augmentation part 6.1548119 magnetization Broyden mixing: rms(total) = 0.62997E-01 rms(broyden)= 0.62804E-01 rms(prec ) = 0.77668E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1092 2.0370 1.9308 1.1200 1.1200 0.8517 0.3526 0.3526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21135.60315026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61226465 PAW double counting = 19019.12312008 -18874.78149207 entropy T*S EENTRO = 0.05090136 eigenvalues EBANDS = -2206.89531467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30855737 eV energy without entropy = -383.35945873 energy(sigma->0) = -383.32552449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1471049E-01 (-0.1541796E-02) number of electron 184.0000001 magnetization augmentation part 6.1555004 magnetization Broyden mixing: rms(total) = 0.49492E-01 rms(broyden)= 0.49364E-01 rms(prec ) = 0.61799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1928 2.4832 2.4832 1.1121 1.1121 0.8973 0.7871 0.3337 0.3337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21149.46991235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83679820 PAW double counting = 19014.37949455 -18869.99887016 entropy T*S EENTRO = 0.05200218 eigenvalues EBANDS = -2193.27847284 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29384688 eV energy without entropy = -383.34584906 energy(sigma->0) = -383.31118094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1338318E-01 (-0.1723828E-02) number of electron 184.0000001 magnetization augmentation part 6.1522736 magnetization Broyden mixing: rms(total) = 0.26898E-01 rms(broyden)= 0.26832E-01 rms(prec ) = 0.36018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2179 2.7014 2.7014 1.1086 1.1086 1.0083 0.8273 0.8273 0.3393 0.3393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21169.79971753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17305153 PAW double counting = 19008.38708444 -18863.96378400 entropy T*S EENTRO = 0.05057731 eigenvalues EBANDS = -2173.31278900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28046371 eV energy without entropy = -383.33104102 energy(sigma->0) = -383.29732281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3032654E-02 (-0.1373155E-02) number of electron 184.0000001 magnetization augmentation part 6.1494403 magnetization Broyden mixing: rms(total) = 0.16907E-01 rms(broyden)= 0.16855E-01 rms(prec ) = 0.24025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2251 3.1882 2.5411 1.1622 1.1622 0.8806 0.8806 0.9501 0.8058 0.3400 0.3400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21181.77267313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32022778 PAW double counting = 18988.57934790 -18844.14230208 entropy T*S EENTRO = 0.05010481 eigenvalues EBANDS = -2161.50331518 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28349636 eV energy without entropy = -383.33360117 energy(sigma->0) = -383.30019796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7344077E-02 (-0.3444716E-03) number of electron 184.0000001 magnetization augmentation part 6.1487500 magnetization Broyden mixing: rms(total) = 0.10796E-01 rms(broyden)= 0.10783E-01 rms(prec ) = 0.16380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2613 3.6510 2.4666 1.3129 1.1922 1.1922 0.8731 0.8731 0.8165 0.8165 0.3401 0.3401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21189.83321981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38739889 PAW double counting = 18971.52818695 -18827.08231014 entropy T*S EENTRO = 0.05042223 eigenvalues EBANDS = -2153.52643209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29084044 eV energy without entropy = -383.34126267 energy(sigma->0) = -383.30764785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8707747E-02 (-0.1774385E-03) number of electron 184.0000001 magnetization augmentation part 6.1484327 magnetization Broyden mixing: rms(total) = 0.85166E-02 rms(broyden)= 0.85088E-02 rms(prec ) = 0.12239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 4.2799 2.4285 2.4285 0.9727 0.9727 1.1035 1.1035 1.0189 0.7143 0.7143 0.3400 0.3400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21197.36231415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44894721 PAW double counting = 18963.88725857 -18819.43771842 entropy T*S EENTRO = 0.05002449 eigenvalues EBANDS = -2146.07085943 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29954818 eV energy without entropy = -383.34957267 energy(sigma->0) = -383.31622301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1250038E-01 (-0.2759532E-03) number of electron 184.0000001 magnetization augmentation part 6.1478152 magnetization Broyden mixing: rms(total) = 0.10202E-01 rms(broyden)= 0.10180E-01 rms(prec ) = 0.11956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 5.0508 2.6018 2.3756 1.2828 1.1217 1.1217 0.9030 0.9030 0.8810 0.3399 0.3399 0.6272 0.6272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21204.58934018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48389338 PAW double counting = 18959.54562828 -18815.09713954 entropy T*S EENTRO = 0.05058952 eigenvalues EBANDS = -2138.89079357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31204856 eV energy without entropy = -383.36263809 energy(sigma->0) = -383.32891174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5311744E-02 (-0.1174753E-03) number of electron 184.0000001 magnetization augmentation part 6.1488684 magnetization Broyden mixing: rms(total) = 0.53855E-02 rms(broyden)= 0.53378E-02 rms(prec ) = 0.65354E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4248 5.7590 2.6426 2.4784 1.3003 1.1819 1.1819 0.9285 0.9285 0.8409 0.7805 0.7805 0.3399 0.3399 0.4648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21206.92227056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48305253 PAW double counting = 18956.38916379 -18811.93713811 entropy T*S EENTRO = 0.05033187 eigenvalues EBANDS = -2136.56561338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31736031 eV energy without entropy = -383.36769218 energy(sigma->0) = -383.33413760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5296877E-02 (-0.2930550E-04) number of electron 184.0000001 magnetization augmentation part 6.1485490 magnetization Broyden mixing: rms(total) = 0.33915E-02 rms(broyden)= 0.33907E-02 rms(prec ) = 0.42674E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 6.2266 2.8647 2.4472 1.3989 1.3144 1.3144 0.9925 0.9925 0.8724 0.8724 0.7815 0.7815 0.3399 0.3399 0.4966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21208.39046255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48533653 PAW double counting = 18960.31975350 -18815.86782742 entropy T*S EENTRO = 0.05041651 eigenvalues EBANDS = -2135.10498729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32265718 eV energy without entropy = -383.37307369 energy(sigma->0) = -383.33946269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5805564E-02 (-0.3260259E-04) number of electron 184.0000001 magnetization augmentation part 6.1483263 magnetization Broyden mixing: rms(total) = 0.18281E-02 rms(broyden)= 0.18244E-02 rms(prec ) = 0.24791E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5650 7.0399 3.5565 2.3611 2.1896 1.2547 1.2547 0.9665 0.9665 0.9304 0.9304 0.8544 0.8544 0.6982 0.3399 0.3399 0.5035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21209.22846886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47820735 PAW double counting = 18966.00694684 -18821.55488510 entropy T*S EENTRO = 0.05047356 eigenvalues EBANDS = -2134.26585008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32846275 eV energy without entropy = -383.37893631 energy(sigma->0) = -383.34528727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4571482E-02 (-0.2788496E-04) number of electron 184.0000001 magnetization augmentation part 6.1481424 magnetization Broyden mixing: rms(total) = 0.16469E-02 rms(broyden)= 0.16451E-02 rms(prec ) = 0.19394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5902 7.4584 3.7596 2.4186 2.4186 1.1835 1.1835 1.0538 1.0538 0.8918 0.8918 0.9783 0.8488 0.8488 0.8673 0.3399 0.3399 0.4969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21209.81983263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47061749 PAW double counting = 18970.89243258 -18826.44050176 entropy T*S EENTRO = 0.05043105 eigenvalues EBANDS = -2133.67129451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33303423 eV energy without entropy = -383.38346528 energy(sigma->0) = -383.34984458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1403538E-02 (-0.5271630E-05) number of electron 184.0000001 magnetization augmentation part 6.1481800 magnetization Broyden mixing: rms(total) = 0.82870E-03 rms(broyden)= 0.82728E-03 rms(prec ) = 0.10610E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6069 7.6726 4.0625 2.4576 2.4576 1.2315 1.2315 1.1440 1.1440 1.0710 0.8999 0.8999 0.9687 0.9687 0.7685 0.7685 0.3399 0.3399 0.4974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21209.96872907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46826090 PAW double counting = 18970.26256352 -18825.81015408 entropy T*S EENTRO = 0.05041354 eigenvalues EBANDS = -2133.52190612 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33443777 eV energy without entropy = -383.38485130 energy(sigma->0) = -383.35124228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1035395E-02 (-0.4093610E-05) number of electron 184.0000001 magnetization augmentation part 6.1481815 magnetization Broyden mixing: rms(total) = 0.67788E-03 rms(broyden)= 0.67625E-03 rms(prec ) = 0.82976E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6791 7.9710 4.6665 2.6086 2.6086 2.0586 1.2648 1.0929 1.0929 1.1565 0.9372 0.9372 0.9140 0.9140 0.9274 0.7875 0.7875 0.3399 0.3399 0.4977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21210.02713213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46631246 PAW double counting = 18969.47317969 -18825.02097981 entropy T*S EENTRO = 0.05040786 eigenvalues EBANDS = -2133.46237478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33547316 eV energy without entropy = -383.38588102 energy(sigma->0) = -383.35227578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6528929E-03 (-0.2423940E-05) number of electron 184.0000001 magnetization augmentation part 6.1481599 magnetization Broyden mixing: rms(total) = 0.36930E-03 rms(broyden)= 0.36831E-03 rms(prec ) = 0.44996E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6875 8.2874 5.0963 2.6506 2.6506 2.0021 1.2449 1.2449 1.0997 1.0997 1.0333 1.0333 0.8858 0.8858 0.8666 0.8666 0.8123 0.8123 0.3399 0.3399 0.4977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21210.08559970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46598865 PAW double counting = 18968.69981580 -18824.24782473 entropy T*S EENTRO = 0.05040768 eigenvalues EBANDS = -2133.40402731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33612606 eV energy without entropy = -383.38653374 energy(sigma->0) = -383.35292862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1497609E-03 (-0.4223100E-06) number of electron 184.0000001 magnetization augmentation part 6.1481562 magnetization Broyden mixing: rms(total) = 0.26885E-03 rms(broyden)= 0.26858E-03 rms(prec ) = 0.33885E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7147 8.2814 5.4600 2.9540 2.5002 1.8129 1.8129 1.3135 1.1748 1.1748 1.0759 1.0759 0.9230 0.9230 0.9240 0.9240 0.8987 0.8015 0.8015 0.3399 0.3399 0.4977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21210.10533553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46576501 PAW double counting = 18968.79886823 -18824.34688764 entropy T*S EENTRO = 0.05040856 eigenvalues EBANDS = -2133.38420798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33627582 eV energy without entropy = -383.38668437 energy(sigma->0) = -383.35307867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1704201E-03 (-0.4844990E-06) number of electron 184.0000001 magnetization augmentation part 6.1481572 magnetization Broyden mixing: rms(total) = 0.12279E-03 rms(broyden)= 0.12226E-03 rms(prec ) = 0.16969E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7648 8.6027 5.8511 3.4854 2.5134 2.3197 1.7633 1.3512 1.3512 1.1321 1.1321 1.0236 1.0236 0.9160 0.9160 0.8947 0.8947 0.8896 0.7941 0.7941 0.3399 0.3399 0.4977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21210.12517604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46584967 PAW double counting = 18968.70705691 -18824.25504900 entropy T*S EENTRO = 0.05041022 eigenvalues EBANDS = -2133.36465153 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33644624 eV energy without entropy = -383.38685646 energy(sigma->0) = -383.35324964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7568897E-04 (-0.2922590E-06) number of electron 184.0000001 magnetization augmentation part 6.1481660 magnetization Broyden mixing: rms(total) = 0.11677E-03 rms(broyden)= 0.11667E-03 rms(prec ) = 0.13769E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7653 8.6216 5.9904 3.5448 2.4391 2.4391 1.7246 1.7246 1.1895 1.1895 1.2724 1.1019 1.1019 0.9397 0.9397 0.9412 0.9412 0.8627 0.8627 0.7994 0.7994 0.3399 0.3399 0.4977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21210.14164537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46572986 PAW double counting = 18968.50640211 -18824.05436620 entropy T*S EENTRO = 0.05041020 eigenvalues EBANDS = -2133.34816606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33652193 eV energy without entropy = -383.38693212 energy(sigma->0) = -383.35332532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2574134E-04 (-0.1016839E-06) number of electron 184.0000001 magnetization augmentation part 6.1481682 magnetization Broyden mixing: rms(total) = 0.64506E-04 rms(broyden)= 0.64466E-04 rms(prec ) = 0.81994E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8075 8.6422 6.4685 4.0455 2.6803 2.3755 1.9566 1.9566 1.3980 1.1507 1.1507 0.3399 0.3399 1.1282 1.1282 0.9291 0.9291 0.9598 0.9598 0.9775 0.8813 0.8813 0.8019 0.8019 0.4977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21210.14814756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46573389 PAW double counting = 18968.53656182 -18824.08452239 entropy T*S EENTRO = 0.05041113 eigenvalues EBANDS = -2133.34169810 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33654767 eV energy without entropy = -383.38695880 energy(sigma->0) = -383.35335138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2100577E-04 (-0.9845596E-07) number of electron 184.0000001 magnetization augmentation part 6.1481669 magnetization Broyden mixing: rms(total) = 0.85643E-04 rms(broyden)= 0.85619E-04 rms(prec ) = 0.92901E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7699 8.6929 6.5609 4.0461 2.5740 2.5740 1.6232 1.5374 1.5374 1.2054 1.2054 1.2728 1.2728 0.3399 0.3399 0.9977 0.9977 0.9139 0.9139 1.0041 0.8555 0.8555 0.8451 0.7919 0.7919 0.4977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21210.15577453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46577909 PAW double counting = 18968.55754331 -18824.10550600 entropy T*S EENTRO = 0.05041192 eigenvalues EBANDS = -2133.33413600 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33656867 eV energy without entropy = -383.38698059 energy(sigma->0) = -383.35337265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2033787E-05 (-0.2299714E-07) number of electron 184.0000001 magnetization augmentation part 6.1481669 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.94340795 -Hartree energ DENC = -21210.15727338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46580585 PAW double counting = 18968.59860551 -18824.14657781 entropy T*S EENTRO = 0.05041103 eigenvalues EBANDS = -2133.33265545 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33657071 eV energy without entropy = -383.38698174 energy(sigma->0) = -383.35337438 -------------------------------------------------------------------------------------------------------- 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 -57.5688 2 -57.4069 3 -57.9567 4 -57.6531 5 -57.5404 6 -58.0397 7 -93.0460 8 -93.5082 9 -93.0295 10 -92.7751 11 -92.7501 12 -93.1832 13 -93.5927 14 -93.1325 15 -92.8098 16 -92.7775 17 -79.3499 18 -79.6897 19 -80.4182 20 -80.2320 21 -79.5820 22 -79.8262 23 -80.5220 24 -80.3028 25 -71.9634 26 -72.2003 27 -72.2221 28 -71.9246 29 -72.1414 30 -72.3097 31 -41.6858 32 -41.5923 33 -43.3961 34 -41.2032 35 -41.1595 36 -41.2634 37 -41.7543 38 -41.7890 39 -41.7235 40 -44.7405 41 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----------------------------------------------------------------------------------- 6.46751 10.53570 4.90166 0.000163 0.000003 -0.002005 8.02675 7.93224 4.17038 0.001279 -0.004036 0.002751 4.11985 9.11084 3.42073 0.002350 0.001999 -0.001849 19.35068 12.78504 7.28733 0.061165 0.008542 0.001443 16.48679 11.63815 7.34629 0.047506 -0.023397 0.070616 17.84038 15.52266 7.28534 -0.000666 0.000474 -0.002793 8.08554 9.79610 4.27512 -0.025621 -0.010936 -0.018736 5.06676 10.70478 3.68726 -0.007121 0.004048 -0.003579 10.82803 10.78170 5.41517 -0.019835 -0.006353 0.002123 13.48423 9.48164 5.40938 -0.074147 0.009999 -0.108061 11.25741 8.43623 7.28552 -0.009361 -0.000768 0.020952 18.17612 11.50994 6.57765 0.008033 -0.014403 0.092549 19.26851 14.51477 6.61379 0.034314 0.016666 0.002410 19.06407 8.44959 6.51458 0.001030 -0.004965 0.032259 17.11743 6.42229 5.45852 0.001946 0.014784 0.041481 16.96113 7.34083 8.38323 0.035385 0.035221 0.066982 8.46250 10.45590 2.80686 0.001739 -0.012850 -0.009644 9.28319 10.20364 5.33832 0.004739 0.022530 0.014154 5.80189 11.22420 2.27403 -0.002685 0.006081 0.001762 4.00569 11.92611 4.09228 -0.004652 -0.004605 0.005410 18.07551 11.67243 4.93271 -0.029037 0.003705 0.023792 18.74984 10.00808 6.93270 0.042052 0.020584 -0.010528 19.14221 14.29688 4.95692 0.010390 -0.002229 -0.003812 20.69561 15.34245 6.85009 0.002669 0.021678 -0.008187 11.86206 9.51832 6.04249 0.034083 -0.000635 -0.052613 10.38449 9.19364 8.56568 -0.002503 0.000926 0.004878 14.08997 11.09849 5.46185 -0.133544 0.018469 -0.037396 17.70349 7.40784 6.78812 -0.004814 -0.013533 -0.043873 18.02226 7.71717 9.68518 -0.092202 -0.027340 -0.041494 18.16602 5.16821 4.89749 0.030367 -0.022120 0.001798 6.11902 9.96368 5.77895 0.000611 0.001908 -0.001647 6.70286 11.55246 5.26410 0.000290 -0.001416 -0.005401 7.69747 10.86024 2.34636 -0.002692 0.000052 -0.004396 7.87169 7.47211 5.15774 -0.001412 -0.003283 0.003188 8.97814 7.55132 3.76880 -0.000561 -0.002125 0.001646 7.22325 7.59081 3.49988 0.000054 0.001085 0.000881 3.32428 9.23538 2.67013 -0.000417 0.000968 -0.001090 3.65391 8.75672 4.35394 -0.001188 0.002647 -0.002723 4.79199 8.31460 3.06682 -0.004722 -0.005006 -0.001939 5.24617 11.68436 1.62528 -0.002348 0.001298 0.001610 3.15398 11.67971 4.48326 0.000758 -0.009193 0.002611 11.32004 11.17983 4.06801 -0.008879 -0.000304 -0.007912 10.79575 11.95729 6.33264 0.001001 0.002930 0.002926 14.22467 8.45412 6.21074 0.008913 0.037112 -0.020842 13.56491 9.12838 3.96121 -0.047150 -0.086999 -0.008327 10.31573 7.45447 6.67903 -0.022149 -0.028046 0.004275 12.44453 7.75313 7.87090 0.000600 -0.002216 0.003079 9.43650 9.52395 8.39892 0.004274 -0.000524 0.004907 10.86558 9.80276 9.22408 -0.012528 -0.001711 -0.004377 14.83439 11.37395 4.82302 -0.016630 -0.021262 -0.091485 14.25153 11.53451 6.36760 -0.193196 0.039098 -0.095072 19.21530 12.81095 8.38210 0.028641 0.004465 -0.000602 20.37027 12.40916 7.10151 0.095360 0.037283 0.014259 18.45198 12.51419 4.59848 -0.013530 0.004768 -0.002020 16.47100 11.44026 8.42678 0.119943 0.076792 0.056070 15.86967 10.86677 6.86931 0.061341 -0.040566 0.095624 16.02387 12.62041 7.15358 0.038877 -0.048007 0.053136 17.81752 16.53134 6.84465 0.001567 -0.000603 -0.001976 17.90208 15.63338 8.37953 0.004213 -0.000153 -0.003182 16.87785 15.04045 7.05821 -0.005412 -0.000566 -0.000993 19.37976 15.04608 4.38800 0.001826 0.000524 -0.007583 20.70641 16.04269 7.51965 0.000398 0.011856 0.005174 19.40903 8.35122 5.06396 0.002903 -0.005537 -0.015537 20.23959 8.04532 7.33761 0.009744 -0.010425 -0.001738 15.86459 5.78442 5.95285 -0.006471 -0.005965 -0.000681 16.87201 7.28070 4.26734 -0.003136 0.012890 -0.020368 15.84660 8.33038 8.48292 0.014084 -0.018358 0.002685 16.44690 5.95248 8.56120 -0.002794 -0.010312 -0.005018 18.21520 8.68745 9.91358 0.011094 0.051132 0.011720 18.82948 7.13493 9.88597 0.057182 -0.034315 0.015349 18.90576 5.39121 4.23474 -0.019509 -0.009027 0.012511 18.45311 4.41262 5.51706 -0.011975 0.021573 -0.027532 ----------------------------------------------------------------------------------- total drift: -0.001950 -0.044704 -0.008710 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3365707068 eV energy without entropy= -383.3869817400 energy(sigma->0) = -383.35337438 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.498 0.013 2.183 5 0.674 1.513 0.017 2.204 6 0.671 1.504 0.017 2.193 7 0.667 0.960 0.334 1.961 8 0.672 0.958 0.318 1.948 9 0.678 0.961 0.266 1.905 10 0.680 0.986 0.239 1.905 11 0.679 0.983 0.236 1.898 12 0.666 0.966 0.339 1.971 13 0.672 0.960 0.318 1.951 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.196 0.006 3.176 26 0.963 2.234 0.014 3.212 27 0.969 2.232 0.014 3.215 28 0.975 2.195 0.006 3.176 29 0.961 2.242 0.014 3.218 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 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 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 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 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.162 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 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 0.166 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.80 3.04 91.95 total amount of memory used by VASP MPI-rank0 563029. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7997. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 702.153 User time (sec): 634.492 System time (sec): 67.661 Elapsed time (sec): 704.912 Maximum memory used (kb): 1291156. Average memory used (kb): N/A Minor page faults: 369183 Major page faults: 0 Voluntary context switches: 11959