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 04:25:52 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 0.219 0.526 0.332- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.271 0.396 0.283- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.140 0.455 0.233- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.644 0.641 0.481- 52 1.10 53 1.10 13 1.86 12 1.87 5 0.549 0.583 0.491- 57 1.10 56 1.10 55 1.11 12 1.86 6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.272 0.489 0.290- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.172 0.535 0.251- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.539 0.366- 42 1.49 43 1.50 18 1.65 25 1.75 10 0.451 0.473 0.362- 45 1.50 44 1.51 27 1.73 25 1.74 11 0.378 0.421 0.491- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.605 0.577 0.436- 22 1.65 21 1.66 5 1.86 4 1.87 13 0.640 0.727 0.436- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.568 0.322 0.359- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.562 0.368 0.554- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.285 0.522 0.192- 33 0.98 7 1.65 18 0.312 0.510 0.361- 9 1.65 7 1.65 19 0.196 0.561 0.156- 40 0.97 8 1.68 20 0.136 0.596 0.278- 41 0.97 8 1.67 21 0.599 0.585 0.326- 54 0.98 12 1.66 22 0.623 0.501 0.457- 14 1.64 12 1.65 23 0.635 0.715 0.326- 61 0.97 13 1.68 24 0.687 0.768 0.451- 62 0.97 13 1.66 25 0.398 0.475 0.407- 10 1.74 9 1.75 11 1.76 26 0.349 0.459 0.576- 49 1.02 48 1.02 11 1.73 27 0.468 0.556 0.361- 51 1.02 50 1.02 10 1.73 28 0.587 0.371 0.448- 14 1.74 15 1.76 16 1.76 29 0.598 0.386 0.641- 70 1.02 69 1.02 16 1.72 30 0.602 0.259 0.321- 71 1.02 72 1.02 15 1.73 31 0.207 0.498 0.390- 1 1.10 32 0.226 0.577 0.356- 1 1.10 33 0.260 0.542 0.161- 17 0.98 34 0.265 0.373 0.349- 2 1.10 35 0.302 0.377 0.256- 2 1.10 36 0.244 0.379 0.238- 2 1.10 37 0.114 0.461 0.183- 3 1.10 38 0.125 0.437 0.295- 3 1.10 39 0.163 0.415 0.209- 3 1.10 40 0.178 0.584 0.113- 19 0.97 41 0.108 0.583 0.304- 20 0.97 42 0.380 0.558 0.276- 9 1.49 43 0.363 0.597 0.427- 9 1.50 44 0.477 0.424 0.417- 10 1.51 45 0.454 0.452 0.266- 10 1.50 46 0.347 0.372 0.450- 11 1.49 47 0.418 0.387 0.530- 11 1.49 48 0.317 0.476 0.565- 26 1.02 49 0.365 0.490 0.620- 26 1.02 50 0.495 0.567 0.323- 27 1.02 51 0.470 0.578 0.423- 27 1.02 52 0.638 0.641 0.554- 4 1.10 53 0.678 0.622 0.469- 4 1.10 54 0.612 0.626 0.302- 21 0.98 55 0.549 0.575 0.564- 5 1.11 56 0.531 0.541 0.459- 5 1.10 57 0.532 0.630 0.475- 5 1.10 58 0.591 0.827 0.451- 6 1.10 59 0.594 0.782 0.554- 6 1.10 60 0.560 0.753 0.466- 6 1.10 61 0.643 0.753 0.287- 23 0.97 62 0.687 0.803 0.497- 24 0.97 63 0.644 0.418 0.333- 14 1.50 64 0.672 0.403 0.484- 14 1.49 65 0.526 0.290 0.392- 15 1.49 66 0.559 0.365 0.280- 15 1.49 67 0.525 0.417 0.561- 16 1.49 68 0.545 0.298 0.566- 16 1.49 69 0.604 0.435 0.656- 29 1.02 70 0.625 0.357 0.654- 29 1.02 71 0.627 0.270 0.277- 30 1.02 72 0.612 0.221 0.363- 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) 0.218557480 0.526275790 0.331579990 0.270545190 0.396002650 0.282963620 0.140358370 0.455047080 0.232906250 0.643973330 0.640642730 0.481069200 0.549074580 0.582721220 0.490575720 0.591711830 0.776604650 0.480888800 0.272390870 0.489199580 0.289651500 0.171882320 0.534780690 0.250723750 0.363612370 0.538566240 0.365564970 0.451206550 0.473402800 0.361765030 0.377960210 0.420776790 0.490888760 0.604531410 0.576807510 0.435993240 0.639603480 0.726799300 0.435842540 0.632630290 0.422772010 0.429594060 0.567587240 0.321606340 0.359088070 0.562460760 0.367539840 0.554250200 0.285029590 0.522007570 0.191674600 0.312071640 0.510006890 0.360877920 0.196318220 0.560878940 0.156452050 0.136460520 0.595760170 0.277904340 0.598815980 0.584654630 0.326415360 0.622854770 0.500875820 0.457246080 0.634965480 0.715419120 0.325576740 0.687051400 0.768254330 0.451431210 0.397727460 0.474604080 0.406812370 0.349013930 0.459009370 0.576337590 0.467976930 0.556183340 0.361077940 0.587111360 0.370916340 0.447731500 0.597957530 0.386323310 0.640754420 0.602449870 0.258813190 0.321424100 0.206960580 0.497674240 0.390076530 0.226466950 0.577089090 0.355740730 0.259582840 0.542458970 0.161144680 0.265361860 0.372973900 0.348766330 0.302263570 0.377004210 0.256156610 0.243771100 0.379023170 0.238177900 0.113828300 0.461250740 0.182866320 0.124806520 0.437370720 0.295123030 0.162726280 0.415160720 0.209356370 0.177797240 0.583741130 0.113178730 0.108112080 0.583262260 0.303858600 0.380085870 0.558318340 0.275706580 0.362949180 0.597370390 0.427158710 0.477090650 0.424045290 0.417347200 0.454361570 0.452375170 0.265881830 0.346571930 0.371553160 0.450377180 0.417850090 0.387051620 0.529585760 0.317439910 0.475713760 0.564852090 0.365098700 0.489689400 0.619959530 0.495470650 0.566650130 0.323004350 0.470307060 0.577720300 0.422645190 0.637964920 0.641081870 0.553628890 0.678099980 0.622102840 0.469055430 0.611555120 0.625916860 0.301967430 0.549216120 0.575348670 0.563585750 0.531030400 0.540906880 0.459138290 0.532449780 0.630246120 0.474662820 0.590983560 0.827031670 0.451452740 0.593760330 0.782249040 0.553809400 0.559595480 0.752591880 0.465718690 0.642944480 0.752778010 0.287499920 0.687254840 0.802969690 0.496513350 0.643983720 0.418063840 0.332675940 0.671807700 0.402682230 0.484473780 0.525838040 0.289676470 0.392090560 0.559419970 0.364662540 0.279545320 0.525443950 0.416940210 0.561431370 0.545267300 0.298089690 0.565900790 0.604150760 0.435002200 0.656190340 0.624869530 0.357151910 0.654390930 0.627161430 0.269999030 0.277432290 0.612086560 0.221062270 0.362617920 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) 0.21855748 0.52627579 0.33157999 0.27054519 0.39600265 0.28296362 0.14035837 0.45504708 0.23290625 0.64397333 0.64064273 0.48106920 0.54907458 0.58272122 0.49057572 0.59171183 0.77660465 0.48088880 0.27239087 0.48919958 0.28965150 0.17188232 0.53478069 0.25072375 0.36361237 0.53856624 0.36556497 0.45120655 0.47340280 0.36176503 0.37796021 0.42077679 0.49088876 0.60453141 0.57680751 0.43599324 0.63960348 0.72679930 0.43584254 0.63263029 0.42277201 0.42959406 0.56758724 0.32160634 0.35908807 0.56246076 0.36753984 0.55425020 0.28502959 0.52200757 0.19167460 0.31207164 0.51000689 0.36087792 0.19631822 0.56087894 0.15645205 0.13646052 0.59576017 0.27790434 0.59881598 0.58465463 0.32641536 0.62285477 0.50087582 0.45724608 0.63496548 0.71541912 0.32557674 0.68705140 0.76825433 0.45143121 0.39772746 0.47460408 0.40681237 0.34901393 0.45900937 0.57633759 0.46797693 0.55618334 0.36107794 0.58711136 0.37091634 0.44773150 0.59795753 0.38632331 0.64075442 0.60244987 0.25881319 0.32142410 0.20696058 0.49767424 0.39007653 0.22646695 0.57708909 0.35574073 0.25958284 0.54245897 0.16114468 0.26536186 0.37297390 0.34876633 0.30226357 0.37700421 0.25615661 0.24377110 0.37902317 0.23817790 0.11382830 0.46125074 0.18286632 0.12480652 0.43737072 0.29512303 0.16272628 0.41516072 0.20935637 0.17779724 0.58374113 0.11317873 0.10811208 0.58326226 0.30385860 0.38008587 0.55831834 0.27570658 0.36294918 0.59737039 0.42715871 0.47709065 0.42404529 0.41734720 0.45436157 0.45237517 0.26588183 0.34657193 0.37155316 0.45037718 0.41785009 0.38705162 0.52958576 0.31743991 0.47571376 0.56485209 0.36509870 0.48968940 0.61995953 0.49547065 0.56665013 0.32300435 0.47030706 0.57772030 0.42264519 0.63796492 0.64108187 0.55362889 0.67809998 0.62210284 0.46905543 0.61155512 0.62591686 0.30196743 0.54921612 0.57534867 0.56358575 0.53103040 0.54090688 0.45913829 0.53244978 0.63024612 0.47466282 0.59098356 0.82703167 0.45145274 0.59376033 0.78224904 0.55380940 0.55959548 0.75259188 0.46571869 0.64294448 0.75277801 0.28749992 0.68725484 0.80296969 0.49651335 0.64398372 0.41806384 0.33267594 0.67180770 0.40268223 0.48447378 0.52583804 0.28967647 0.39209056 0.55941997 0.36466254 0.27954532 0.52544395 0.41694021 0.56143137 0.54526730 0.29808969 0.56590079 0.60415076 0.43500220 0.65619034 0.62486953 0.35715191 0.65439093 0.62716143 0.26999903 0.27743229 0.61208656 0.22106227 0.36261792 position of ions in cartesian coordinates (Angst): 6.55672440 10.52551580 4.97369985 8.11635570 7.92005300 4.24445430 4.21075110 9.10094160 3.49359375 19.31919990 12.81285460 7.21603800 16.47223740 11.65442440 7.35863580 17.75135490 15.53209300 7.21333200 8.17172610 9.78399160 4.34477250 5.15646960 10.69561380 3.76085625 10.90837110 10.77132480 5.48347455 13.53619650 9.46805600 5.42647545 11.33880630 8.41553580 7.36333140 18.13594230 11.53615020 6.53989860 19.18810440 14.53598600 6.53763810 18.97890870 8.45544020 6.44391090 17.02761720 6.43212680 5.38632105 16.87382280 7.35079680 8.31375300 8.55088770 10.44015140 2.87511900 9.36214920 10.20013780 5.41316880 5.88954660 11.21757880 2.34678075 4.09381560 11.91520340 4.16856510 17.96447940 11.69309260 4.89623040 18.68564310 10.01751640 6.85869120 19.04896440 14.30838240 4.88365110 20.61154200 15.36508660 6.77146815 11.93182380 9.49208160 6.10218555 10.47041790 9.18018740 8.64506385 14.03930790 11.12366680 5.41616910 17.61334080 7.41832680 6.71597250 17.93872590 7.72646620 9.61131630 18.07349610 5.17626380 4.82136150 6.20881740 9.95348480 5.85114795 6.79400850 11.54178180 5.33611095 7.78748520 10.84917940 2.41717020 7.96085580 7.45947800 5.23149495 9.06790710 7.54008420 3.84234915 7.31313300 7.58046340 3.57266850 3.41484900 9.22501480 2.74299480 3.74419560 8.74741440 4.42684545 4.88178840 8.30321440 3.14034555 5.33391720 11.67482260 1.69768095 3.24336240 11.66524520 4.55787900 11.40257610 11.16636680 4.13559870 10.88847540 11.94740780 6.40738065 14.31271950 8.48090580 6.26020800 13.63084710 9.04750340 3.98822745 10.39715790 7.43106320 6.75565770 12.53550270 7.74103240 7.94378640 9.52319730 9.51427520 8.47278135 10.95296100 9.79378800 9.29939295 14.86411950 11.33300260 4.84506525 14.10921180 11.55440600 6.33967785 19.13894760 12.82163740 8.30443335 20.34299940 12.44205680 7.03583145 18.34665360 12.51833720 4.52951145 16.47648360 11.50697340 8.45378625 15.93091200 10.81813760 6.88707435 15.97349340 12.60492240 7.11994230 17.72950680 16.54063340 6.77179110 17.81280990 15.64498080 8.30714100 16.78786440 15.05183760 6.98578035 19.28833440 15.05556020 4.31249880 20.61764520 16.05939380 7.44770025 19.31951160 8.36127680 4.99013910 20.15423100 8.05364460 7.26710670 15.77514120 5.79352940 5.88135840 16.78259910 7.29325080 4.19317980 15.76331850 8.33880420 8.42147055 16.35801900 5.96179380 8.48851185 18.12452280 8.70004400 9.84285510 18.74608590 7.14303820 9.81586395 18.81484290 5.39998060 4.16148435 18.36259680 4.42124540 5.43926880 -------------------------------------------------------------------------------------------------------- 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 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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 2387 Maximum index for augmentation-charges 1424 (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) : 0.1449639E+04 (-0.4422795E+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 = 15062.89253491 -Hartree energ DENC = -20580.18034645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.21277791 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00891972 eigenvalues EBANDS = -1103.12730277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.63869607 eV energy without entropy = 1449.64761579 energy(sigma->0) = 1449.64166931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222692E+04 (-0.1146259E+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 = 15062.89253491 -Hartree energ DENC = -20580.18034645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.21277791 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04698495 eigenvalues EBANDS = -2325.87524867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 226.94665483 eV energy without entropy = 226.89966988 energy(sigma->0) = 226.93099318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5885164E+03 (-0.5849917E+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 = 15062.89253491 -Hartree energ DENC = -20580.18034645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.21277791 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02738548 eigenvalues EBANDS = -2914.37200120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.56969716 eV energy without entropy = -361.59708264 energy(sigma->0) = -361.57882565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7130709E+02 (-0.7105144E+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 = 15062.89253491 -Hartree energ DENC = -20580.18034645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.21277791 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03865620 eigenvalues EBANDS = -2985.69036168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.87678693 eV energy without entropy = -432.91544313 energy(sigma->0) = -432.88967233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1630269E+01 (-0.1627354E+01) number of electron 183.9999963 magnetization augmentation part 8.2757727 magnetization Broyden mixing: rms(total) = 0.42573E+01 rms(broyden)= 0.42549E+01 rms(prec ) = 0.44168E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -20580.18034645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.21277791 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03912003 eigenvalues EBANDS = -2987.32109475 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.50705617 eV energy without entropy = -434.54617620 energy(sigma->0) = -434.52009618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4569742E+02 (-0.1475104E+02) number of electron 183.9999964 magnetization augmentation part 6.3819674 magnetization Broyden mixing: rms(total) = 0.20775E+01 rms(broyden)= 0.20767E+01 rms(prec ) = 0.21156E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1514 1.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21007.66867034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.41997592 PAW double counting = 10123.91711870 -9978.41722046 entropy T*S EENTRO = 0.03853654 eigenvalues EBANDS = -2534.23361842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.80963755 eV energy without entropy = -388.84817408 energy(sigma->0) = -388.82248306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3428174E+01 (-0.1310235E+01) number of electron 183.9999965 magnetization augmentation part 6.0943584 magnetization Broyden mixing: rms(total) = 0.10381E+01 rms(broyden)= 0.10379E+01 rms(prec ) = 0.10631E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 1.2897 1.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21150.15370762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.55805290 PAW double counting = 15019.38069527 -14874.59980592 entropy T*S EENTRO = 0.01895622 eigenvalues EBANDS = -2395.71989458 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.38146321 eV energy without entropy = -385.40041943 energy(sigma->0) = -385.38778195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1467662E+01 (-0.1825287E+00) number of electron 183.9999964 magnetization augmentation part 6.1873725 magnetization Broyden mixing: rms(total) = 0.43040E+00 rms(broyden)= 0.43033E+00 rms(prec ) = 0.45019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 2.2591 1.0708 1.0708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21224.34271822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.53851150 PAW double counting = 17258.10550280 -17113.53817923 entropy T*S EENTRO = 0.05180976 eigenvalues EBANDS = -2323.86296858 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.91380146 eV energy without entropy = -383.96561122 energy(sigma->0) = -383.93107138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5209992E+00 (-0.1539534E+00) number of electron 183.9999965 magnetization augmentation part 6.1640193 magnetization Broyden mixing: rms(total) = 0.11299E+00 rms(broyden)= 0.11281E+00 rms(prec ) = 0.13317E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3188 2.3335 1.0700 1.0700 0.8016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21307.24440571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.58782139 PAW double counting = 18907.49188978 -18763.22043221 entropy T*S EENTRO = 0.03261952 eigenvalues EBANDS = -2244.17453550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39280221 eV energy without entropy = -383.42542174 energy(sigma->0) = -383.40367539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7205615E-01 (-0.1756123E-01) number of electron 183.9999965 magnetization augmentation part 6.1530921 magnetization Broyden mixing: rms(total) = 0.95812E-01 rms(broyden)= 0.95740E-01 rms(prec ) = 0.11190E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1843 2.3039 1.1327 0.9345 0.7752 0.7752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21327.49479779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19692012 PAW double counting = 19026.89887092 -18882.61529577 entropy T*S EENTRO = 0.04194900 eigenvalues EBANDS = -2224.48263306 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32074606 eV energy without entropy = -383.36269507 energy(sigma->0) = -383.33472906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2778100E-01 (-0.1099147E-01) number of electron 183.9999966 magnetization augmentation part 6.1489229 magnetization Broyden mixing: rms(total) = 0.87675E-01 rms(broyden)= 0.87544E-01 rms(prec ) = 0.10540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 2.2598 1.0653 1.0653 1.2880 0.9244 0.4008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21335.76680153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31729137 PAW double counting = 19013.50904717 -18869.18869650 entropy T*S EENTRO = 0.05643351 eigenvalues EBANDS = -2216.35447959 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29296506 eV energy without entropy = -383.34939857 energy(sigma->0) = -383.31177623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1061554E-01 (-0.1923275E-01) number of electron 183.9999964 magnetization augmentation part 6.1484374 magnetization Broyden mixing: rms(total) = 0.11121E+00 rms(broyden)= 0.11089E+00 rms(prec ) = 0.12654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1158 2.0589 1.9067 1.0674 1.0674 0.6772 0.6772 0.3560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21347.70198459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50056084 PAW double counting = 19000.49690998 -18856.13013576 entropy T*S EENTRO = 0.05212447 eigenvalues EBANDS = -2204.63406497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28234952 eV energy without entropy = -383.33447398 energy(sigma->0) = -383.29972434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.3102308E-01 (-0.9931072E-02) number of electron 183.9999965 magnetization augmentation part 6.1497960 magnetization Broyden mixing: rms(total) = 0.39680E-01 rms(broyden)= 0.39312E-01 rms(prec ) = 0.53795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1640 2.3589 2.3589 1.1008 1.1008 0.8341 0.5879 0.5879 0.3822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21358.86738878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68553491 PAW double counting = 18991.03348212 -18846.63720211 entropy T*S EENTRO = 0.05322969 eigenvalues EBANDS = -2193.65322278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25132644 eV energy without entropy = -383.30455613 energy(sigma->0) = -383.26906967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.7933764E-02 (-0.5392541E-02) number of electron 183.9999964 magnetization augmentation part 6.1446832 magnetization Broyden mixing: rms(total) = 0.53900E-01 rms(broyden)= 0.53791E-01 rms(prec ) = 0.64522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2041 2.6375 2.6375 1.1326 1.1326 0.9885 0.7609 0.7609 0.4136 0.3729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21376.38642365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98099929 PAW double counting = 18987.05868042 -18842.62651234 entropy T*S EENTRO = 0.05027894 eigenvalues EBANDS = -2176.45465584 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24339267 eV energy without entropy = -383.29367161 energy(sigma->0) = -383.26015232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1792941E-02 (-0.1305351E-02) number of electron 183.9999964 magnetization augmentation part 6.1429561 magnetization Broyden mixing: rms(total) = 0.52492E-01 rms(broyden)= 0.52469E-01 rms(prec ) = 0.60090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1616 2.8529 2.6209 1.1288 1.1288 0.9961 0.8142 0.8142 0.4453 0.4453 0.3694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21389.47846214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15950029 PAW double counting = 18971.52234663 -18827.06919853 entropy T*S EENTRO = 0.05217202 eigenvalues EBANDS = -2163.56219850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24159973 eV energy without entropy = -383.29377175 energy(sigma->0) = -383.25899041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.4382181E-03 (-0.2728055E-02) number of electron 183.9999965 magnetization augmentation part 6.1427995 magnetization Broyden mixing: rms(total) = 0.18816E-01 rms(broyden)= 0.18602E-01 rms(prec ) = 0.24776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1520 3.0414 2.5577 1.1623 1.1623 1.0288 0.8034 0.8034 0.6303 0.6303 0.4728 0.3788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21395.06025867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22170714 PAW double counting = 18962.50206938 -18818.04402113 entropy T*S EENTRO = 0.05161336 eigenvalues EBANDS = -2158.04738854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24203795 eV energy without entropy = -383.29365131 energy(sigma->0) = -383.25924240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7912420E-02 (-0.6202934E-03) number of electron 183.9999965 magnetization augmentation part 6.1427062 magnetization Broyden mixing: rms(total) = 0.19635E-01 rms(broyden)= 0.19603E-01 rms(prec ) = 0.24874E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2583 3.8832 2.5108 1.7700 1.1369 1.1369 0.7061 0.7061 0.8377 0.8377 0.5972 0.5972 0.3792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21400.74492607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26262979 PAW double counting = 18954.17023135 -18809.70672098 entropy T*S EENTRO = 0.05019586 eigenvalues EBANDS = -2152.41560082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24995037 eV energy without entropy = -383.30014623 energy(sigma->0) = -383.26668232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1225234E-01 (-0.6431457E-03) number of electron 183.9999965 magnetization augmentation part 6.1427279 magnetization Broyden mixing: rms(total) = 0.10023E-01 rms(broyden)= 0.99693E-02 rms(prec ) = 0.12188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2787 4.2988 2.5219 2.0935 1.1457 1.1457 0.9845 0.8493 0.8493 0.6441 0.6441 0.5340 0.5340 0.3781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21412.38739617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34367427 PAW double counting = 18933.83200754 -18789.36045048 entropy T*S EENTRO = 0.05161848 eigenvalues EBANDS = -2140.87589687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26220271 eV energy without entropy = -383.31382119 energy(sigma->0) = -383.27940887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4977601E-02 (-0.1753597E-03) number of electron 183.9999965 magnetization augmentation part 6.1426929 magnetization Broyden mixing: rms(total) = 0.99292E-02 rms(broyden)= 0.99226E-02 rms(prec ) = 0.11451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3072 4.8690 2.3904 2.3904 1.1098 1.1098 1.0811 0.9284 0.9284 0.7077 0.7077 0.5833 0.5833 0.3785 0.5330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21415.20248051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36041920 PAW double counting = 18931.07068021 -18786.59966489 entropy T*S EENTRO = 0.05115372 eigenvalues EBANDS = -2138.08152856 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26718031 eV energy without entropy = -383.31833403 energy(sigma->0) = -383.28423155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6131178E-02 (-0.9987303E-04) number of electron 183.9999965 magnetization augmentation part 6.1423257 magnetization Broyden mixing: rms(total) = 0.14024E-01 rms(broyden)= 0.14007E-01 rms(prec ) = 0.15782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3776 5.3491 2.5744 2.5744 1.2784 1.2784 1.2474 0.9616 0.9616 0.7942 0.7942 0.6773 0.6773 0.5591 0.5591 0.3784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21417.57768761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36801428 PAW double counting = 18933.14652681 -18788.67625058 entropy T*S EENTRO = 0.05203509 eigenvalues EBANDS = -2135.72019000 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27331149 eV energy without entropy = -383.32534659 energy(sigma->0) = -383.29065652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9109445E-02 (-0.1223672E-03) number of electron 183.9999965 magnetization augmentation part 6.1419001 magnetization Broyden mixing: rms(total) = 0.43641E-02 rms(broyden)= 0.43208E-02 rms(prec ) = 0.50471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 6.2075 2.7351 2.4748 1.8093 0.9270 0.9270 1.1228 1.1228 1.0506 0.7032 0.7032 0.7200 0.7200 0.5689 0.5689 0.3784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21419.71592309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36207542 PAW double counting = 18940.50677387 -18796.03702071 entropy T*S EENTRO = 0.05110330 eigenvalues EBANDS = -2133.58367024 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28242094 eV energy without entropy = -383.33352424 energy(sigma->0) = -383.29945537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3143416E-02 (-0.3608101E-04) number of electron 183.9999965 magnetization augmentation part 6.1417706 magnetization Broyden mixing: rms(total) = 0.39886E-02 rms(broyden)= 0.39737E-02 rms(prec ) = 0.45459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4081 6.4306 2.9846 2.3891 1.4193 1.2459 1.2459 1.0669 1.0669 0.8881 0.8881 0.7058 0.7058 0.6833 0.6833 0.3784 0.5774 0.5774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21420.58622540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36079449 PAW double counting = 18939.86635570 -18795.39547106 entropy T*S EENTRO = 0.05116299 eigenvalues EBANDS = -2132.71642158 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28556435 eV energy without entropy = -383.33672734 energy(sigma->0) = -383.30261868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1707314E-02 (-0.1582130E-04) number of electron 183.9999965 magnetization augmentation part 6.1419357 magnetization Broyden mixing: rms(total) = 0.26159E-02 rms(broyden)= 0.26076E-02 rms(prec ) = 0.30543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 6.8364 3.2819 2.4081 1.5814 1.3170 1.3170 1.1812 1.1812 0.9042 0.9042 0.7122 0.7122 0.7827 0.7827 0.6852 0.5788 0.5788 0.3784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21420.85681550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35797912 PAW double counting = 18939.36249488 -18794.89137594 entropy T*S EENTRO = 0.05138523 eigenvalues EBANDS = -2132.44517996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28727167 eV energy without entropy = -383.33865690 energy(sigma->0) = -383.30440008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2445112E-02 (-0.1372936E-04) number of electron 183.9999965 magnetization augmentation part 6.1419210 magnetization Broyden mixing: rms(total) = 0.16120E-02 rms(broyden)= 0.16067E-02 rms(prec ) = 0.19507E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5156 7.3869 3.7117 2.2581 2.2581 1.3198 1.3198 1.2080 1.2080 0.9644 0.9644 1.0821 0.7075 0.7075 0.7283 0.7283 0.7038 0.3784 0.5801 0.5801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21421.14992975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35367961 PAW double counting = 18941.06703623 -18796.59577528 entropy T*S EENTRO = 0.05125898 eigenvalues EBANDS = -2132.15022707 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28971678 eV energy without entropy = -383.34097576 energy(sigma->0) = -383.30680311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2149288E-02 (-0.1271082E-04) number of electron 183.9999965 magnetization augmentation part 6.1419391 magnetization Broyden mixing: rms(total) = 0.14469E-02 rms(broyden)= 0.14462E-02 rms(prec ) = 0.16419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5480 7.8513 4.1725 2.4782 2.4782 1.3147 1.3147 1.1898 1.1898 0.9979 0.9979 1.0398 0.7115 0.7115 0.7874 0.7874 0.3784 0.6983 0.6983 0.5810 0.5810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21421.34429705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34990909 PAW double counting = 18942.43851503 -18797.96671144 entropy T*S EENTRO = 0.05121923 eigenvalues EBANDS = -2131.95474144 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29186607 eV energy without entropy = -383.34308530 energy(sigma->0) = -383.30893915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5874824E-03 (-0.2365765E-05) number of electron 183.9999965 magnetization augmentation part 6.1419147 magnetization Broyden mixing: rms(total) = 0.89554E-03 rms(broyden)= 0.89273E-03 rms(prec ) = 0.10032E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5746 8.0696 4.4675 2.5757 2.5757 1.5676 1.5676 1.1442 1.0837 1.0837 1.0084 1.0084 0.9129 0.9129 0.7101 0.7101 0.3784 0.7203 0.7203 0.6904 0.5794 0.5794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21421.39988965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34874697 PAW double counting = 18942.64258218 -18798.17079996 entropy T*S EENTRO = 0.05133584 eigenvalues EBANDS = -2131.89866945 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29245355 eV energy without entropy = -383.34378940 energy(sigma->0) = -383.30956550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4225691E-03 (-0.1693676E-05) number of electron 183.9999965 magnetization augmentation part 6.1418519 magnetization Broyden mixing: rms(total) = 0.50835E-03 rms(broyden)= 0.50658E-03 rms(prec ) = 0.60009E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5916 8.1132 4.9309 2.6496 2.6496 1.4587 1.4587 1.5663 1.2274 1.2274 0.9256 0.9256 0.9686 0.9686 0.7125 0.7125 0.7554 0.7554 0.3784 0.7353 0.7353 0.5799 0.5799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21421.42494460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34831267 PAW double counting = 18942.47370270 -18798.00213741 entropy T*S EENTRO = 0.05133110 eigenvalues EBANDS = -2131.87338108 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29287612 eV energy without entropy = -383.34420722 energy(sigma->0) = -383.30998649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2241973E-03 (-0.7709701E-06) number of electron 183.9999965 magnetization augmentation part 6.1418411 magnetization Broyden mixing: rms(total) = 0.55198E-03 rms(broyden)= 0.55151E-03 rms(prec ) = 0.63950E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6152 8.2701 5.2530 2.7101 2.7101 1.8736 1.5487 1.5487 1.2779 1.2779 0.9396 0.9396 1.0276 1.0276 0.7113 0.7113 0.3784 0.7368 0.7368 0.7944 0.7944 0.5799 0.5799 0.7230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21421.44423169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34826148 PAW double counting = 18942.09529950 -18797.62387806 entropy T*S EENTRO = 0.05134063 eigenvalues EBANDS = -2131.85413269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29310032 eV energy without entropy = -383.34444095 energy(sigma->0) = -383.31021386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1208056E-03 (-0.5470689E-06) number of electron 183.9999965 magnetization augmentation part 6.1418338 magnetization Broyden mixing: rms(total) = 0.25980E-03 rms(broyden)= 0.25751E-03 rms(prec ) = 0.29600E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6472 8.4771 5.6072 3.0621 2.6135 2.2714 1.4913 1.4913 1.4622 1.1773 1.1773 0.9356 0.9356 0.9989 0.9989 0.7114 0.7114 0.3784 0.7478 0.7478 0.8324 0.8324 0.5798 0.5798 0.7127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21421.46560155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34835733 PAW double counting = 18941.64311949 -18797.17173542 entropy T*S EENTRO = 0.05129576 eigenvalues EBANDS = -2131.83289723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29322112 eV energy without entropy = -383.34451688 energy(sigma->0) = -383.31031971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8059180E-04 (-0.3019699E-06) number of electron 183.9999965 magnetization augmentation part 6.1418584 magnetization Broyden mixing: rms(total) = 0.21107E-03 rms(broyden)= 0.21095E-03 rms(prec ) = 0.23519E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6603 8.5851 5.8528 3.2925 2.5080 2.5080 1.4887 1.4887 1.5654 0.9542 0.9542 1.1723 1.1723 1.0531 1.0531 0.7113 0.7113 0.3784 0.9724 0.9724 0.7402 0.7402 0.5799 0.5799 0.7371 0.7371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21421.47806323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34821141 PAW double counting = 18941.38869892 -18796.91732201 entropy T*S EENTRO = 0.05129847 eigenvalues EBANDS = -2131.82036580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29330172 eV energy without entropy = -383.34460019 energy(sigma->0) = -383.31040121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2906823E-04 (-0.1327706E-06) number of electron 183.9999965 magnetization augmentation part 6.1418622 magnetization Broyden mixing: rms(total) = 0.15880E-03 rms(broyden)= 0.15865E-03 rms(prec ) = 0.18046E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7021 8.6513 6.2222 3.6648 2.5405 2.5405 1.8722 1.5354 1.5354 1.3291 1.3291 1.2354 1.2354 0.9419 0.9419 0.7114 0.7114 0.9537 0.9537 0.3784 0.7431 0.7431 0.5799 0.5799 0.8548 0.7351 0.7351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21421.48352103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34822871 PAW double counting = 18941.54042978 -18797.06909336 entropy T*S EENTRO = 0.05129836 eigenvalues EBANDS = -2131.81491375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29333078 eV energy without entropy = -383.34462914 energy(sigma->0) = -383.31043024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2796145E-04 (-0.1364958E-06) number of electron 183.9999965 magnetization augmentation part 6.1418458 magnetization Broyden mixing: rms(total) = 0.15037E-03 rms(broyden)= 0.15028E-03 rms(prec ) = 0.16281E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6968 8.7567 6.4387 4.0281 2.5274 2.5274 1.4098 1.4098 1.6573 1.6573 1.6016 1.1868 1.1868 0.9471 0.9471 0.9782 0.9782 0.7114 0.7114 0.3784 0.7422 0.7422 0.5799 0.5799 0.7992 0.7992 0.8034 0.7294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21421.49320008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34838932 PAW double counting = 18941.66156733 -18797.19023065 entropy T*S EENTRO = 0.05130122 eigenvalues EBANDS = -2131.80542641 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29335874 eV energy without entropy = -383.34465997 energy(sigma->0) = -383.31045915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4796051E-05 (-0.4783626E-07) number of electron 183.9999965 magnetization augmentation part 6.1418458 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.89253491 -Hartree energ DENC = -21421.49601075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34835290 PAW double counting = 18941.54722635 -18797.07583840 entropy T*S EENTRO = 0.05130838 eigenvalues EBANDS = -2131.80264254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29336354 eV energy without entropy = -383.34467192 energy(sigma->0) = -383.31046633 -------------------------------------------------------------------------------------------------------- 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 -57.5566 2 -57.4043 3 -57.9490 4 -57.6626 5 -57.5423 6 -58.0633 7 -93.0330 8 -93.4971 9 -92.9988 10 -92.7494 11 -92.7728 12 -93.1608 13 -93.6053 14 -93.1289 15 -92.8146 16 -92.7720 17 -79.3450 18 -79.6618 19 -80.4069 20 -80.2210 21 -79.5706 22 -79.8163 23 -80.5272 24 -80.3144 25 -71.9409 26 -72.2260 27 -72.1888 28 -71.9335 29 -72.1560 30 -72.3088 31 -41.6800 32 -41.5832 33 -43.3976 34 -41.2007 35 -41.1557 36 -41.2604 37 -41.7449 38 -41.7809 39 -41.7148 40 -44.7444 41 -44.6769 42 -39.6775 43 -39.7107 44 -39.6735 45 -39.7086 46 -39.7071 47 -39.7964 48 -42.8990 49 -42.9261 50 -42.7888 51 -42.8946 52 -41.8267 53 -41.7179 54 -43.5980 55 -41.3837 56 -41.3760 57 -41.5223 58 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-5.8382 2.00003 89 -5.4126 2.07046 90 -5.3799 2.05487 91 -5.3396 1.99094 92 -5.3055 1.88369 93 -0.8398 -0.00000 94 -0.7460 -0.00000 95 -0.3913 -0.00000 96 -0.2849 -0.00000 97 -0.1926 -0.00000 98 -0.1119 -0.00000 99 -0.0275 -0.00000 100 0.0085 -0.00000 101 0.1623 0.00000 102 0.2533 0.00000 103 0.2663 0.00000 104 0.3429 0.00000 105 0.3892 0.00000 106 0.4114 0.00000 107 0.5220 0.00000 108 0.5604 0.00000 109 0.5730 0.00000 110 0.6227 0.00000 111 0.6616 0.00000 112 0.6797 0.00000 113 0.6969 0.00000 114 0.7155 0.00000 115 0.7633 0.00000 116 0.7939 0.00000 117 0.8136 0.00000 118 0.8291 0.00000 119 0.8526 0.00000 120 0.8786 0.00000 121 0.9127 0.00000 122 0.9286 0.00000 123 0.9682 0.00000 124 1.0616 0.00000 125 1.0743 0.00000 126 1.0864 0.00000 127 1.1103 0.00000 128 1.1504 0.00000 129 1.1769 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 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.534 17.996 0.002 0.004 -0.002 -0.005 -0.013 0.005 0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002 -0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.432 -0.004 -0.005 8.443 -0.003 0.005 -18.657 0.005 -0.010 -0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.648 0.003 0.004 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.635 total augmentation occupancy for first ion, spin component: 1 7.257 -3.076 0.100 0.201 -0.036 0.015 0.031 -0.006 -3.076 1.331 -0.075 -0.158 0.036 -0.008 -0.017 0.004 0.100 -0.075 1.591 -0.000 -0.005 0.137 -0.003 0.005 0.201 -0.158 -0.000 1.586 0.002 -0.003 0.131 -0.002 -0.036 0.036 -0.005 0.002 1.602 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -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 4839.08750 4476.88301 5746.90939 685.59339 -470.86020 1249.37780 Hartree 6802.71821 6606.53081 8012.24824 596.68682 -403.28027 1209.45730 E(xc) -723.82671 -724.24007 -723.99991 0.20602 -0.29570 -0.06620 Local -13631.18591-13073.07041-15728.76110 -1277.40155 853.65146 -2462.92705 n-local -65.34216 -61.92196 -64.16230 -0.40626 0.26664 -1.74961 augment 10.86835 10.15835 10.02720 -0.31438 1.40064 0.00790 Kinetic 2746.74847 2741.91567 2722.80728 -3.14808 19.12929 7.50531 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.1695060 -10.9818609 -12.1684518 1.2159658 0.0118596 1.6054663 in kB -1.4543330 -1.9549876 -2.1662242 0.2164659 0.0021112 0.2858046 external PRESSURE = -1.8585149 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 ----------------------------------------------------------------------------------------------- 0.103E+03 -.311E+02 -.106E+03 -.102E+03 0.297E+02 0.103E+03 -.119E+01 0.136E+01 0.327E+01 0.667E-04 -.482E-04 0.617E-04 0.619E+02 0.184E+03 0.278E+02 -.616E+02 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-.296E+02 -.573E+02 -.566E+02 0.309E+02 0.641E+02 0.583E+02 -.124E+01 -.685E+01 -.171E+01 0.185E-04 0.907E-04 0.119E-04 -.772E+02 0.580E+02 -.458E+02 0.829E+02 -.621E+02 0.473E+02 -.565E+01 0.416E+01 -.153E+01 0.779E-04 -.407E-04 -.842E-05 -.715E+02 0.121E+02 0.650E+02 0.767E+02 -.105E+02 -.697E+02 -.517E+01 -.155E+01 0.475E+01 -.965E-04 -.666E-05 0.818E-04 -.363E+02 0.839E+02 -.327E+02 0.382E+02 -.893E+02 0.370E+02 -.197E+01 0.538E+01 -.431E+01 -.504E-04 0.112E-03 -.766E-04 ----------------------------------------------------------------------------------------------- 0.349E+02 -.552E+02 -.322E+02 -.327E-12 -.398E-12 -.604E-12 -.349E+02 0.552E+02 0.322E+02 -.960E-04 -.163E-02 -.963E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.55672 10.52552 4.97370 -0.021800 0.004390 -0.008486 8.11636 7.92005 4.24445 -0.007959 0.001761 -0.009381 4.21075 9.10094 3.49359 -0.002151 0.000891 -0.002274 19.31920 12.81285 7.21604 -0.028766 -0.142964 -0.004003 16.47224 11.65442 7.35864 0.123723 -0.179086 0.071766 17.75135 15.53209 7.21333 0.030265 -0.012125 -0.004182 8.17173 9.78399 4.34477 0.002154 0.017241 0.018666 5.15647 10.69561 3.76086 -0.019570 0.013276 -0.024504 10.90837 10.77132 5.48347 0.017667 -0.018148 -0.007271 13.53620 9.46806 5.42648 -0.092107 -0.176685 -0.030489 11.33881 8.41554 7.36333 0.034606 0.057070 -0.098679 18.13594 11.53615 6.53990 -0.032708 -0.053769 -0.076580 19.18810 14.53599 6.53764 0.039859 -0.061925 0.018849 18.97891 8.45544 6.44391 0.031122 0.008738 -0.007252 17.02762 6.43213 5.38632 -0.011505 0.030669 -0.021344 16.87382 7.35080 8.31375 0.058602 -0.028266 0.026204 8.55089 10.44015 2.87512 0.004416 -0.027369 0.007007 9.36215 10.20014 5.41317 -0.054562 0.020888 0.004786 5.88955 11.21758 2.34678 0.022388 -0.025280 0.054200 4.09382 11.91520 4.16857 0.036675 -0.001441 -0.014079 17.96448 11.69309 4.89623 -0.018127 -0.005253 0.072414 18.68564 10.01752 6.85869 0.076256 0.075719 0.044330 19.04896 14.30838 4.88365 0.022957 0.048250 -0.010287 20.61154 15.36509 6.77147 0.037393 0.137457 -0.007402 11.93182 9.49208 6.10219 -0.058159 -0.015829 -0.021663 10.47042 9.18019 8.64506 -0.016456 0.006046 -0.042573 14.03931 11.12367 5.41617 0.071341 -0.205921 -0.069693 17.61334 7.41833 6.71597 0.018927 0.019127 -0.022922 17.93873 7.72647 9.61132 -0.011941 0.030458 0.007567 18.07350 5.17626 4.82136 0.001987 0.010194 0.005460 6.20882 9.95348 5.85115 0.001498 0.000699 -0.002611 6.79401 11.54178 5.33611 0.006325 -0.004111 -0.005950 7.78749 10.84918 2.41717 -0.018170 0.009323 -0.020483 7.96086 7.45948 5.23149 -0.002438 0.001302 0.000044 9.06791 7.54008 3.84235 -0.000520 -0.003306 0.002596 7.31313 7.58046 3.57267 0.001417 -0.011355 0.003266 3.41485 9.22501 2.74299 0.004542 0.000369 0.001853 3.74420 8.74741 4.42685 -0.000101 0.003457 -0.002366 4.88179 8.30321 3.14035 -0.003348 0.003581 0.000032 5.33392 11.67482 1.69768 -0.037462 0.028119 -0.033553 3.24336 11.66525 4.55788 -0.039448 -0.017193 0.020873 11.40258 11.16637 4.13560 -0.069797 -0.008661 0.007922 10.88848 11.94741 6.40738 0.004988 -0.047388 -0.032800 14.31272 8.48091 6.26021 -0.003338 0.139052 -0.111573 13.63085 9.04750 3.98823 -0.087014 -0.034481 0.113006 10.39716 7.43106 6.75566 -0.004351 -0.013016 0.054144 12.53550 7.74103 7.94379 -0.034774 0.006732 -0.004161 9.52320 9.51428 8.47278 0.051583 -0.014035 0.018986 10.95296 9.79379 9.29939 -0.018984 -0.023683 -0.027701 14.86412 11.33300 4.84507 -0.126939 0.175875 0.145544 14.10921 11.55441 6.33968 0.086243 0.109071 -0.222145 19.13895 12.82164 8.30443 0.181827 0.067453 0.035746 20.34300 12.44206 7.03583 0.037144 0.113607 0.076558 18.34665 12.51834 4.52951 -0.034808 -0.002210 0.051177 16.47648 11.50697 8.45379 0.077224 0.019811 -0.213730 15.93091 10.81814 6.88707 -0.202199 0.147612 0.283649 15.97349 12.60492 7.11994 -0.071846 -0.045626 0.027308 17.72951 16.54063 6.77179 -0.001538 -0.000290 -0.001756 17.81281 15.64498 8.30714 0.008189 -0.002989 0.000188 16.78786 15.05184 6.98578 0.013357 -0.011565 -0.007035 19.28833 15.05556 4.31250 -0.007954 -0.004186 -0.017887 20.61765 16.05939 7.44770 0.021201 0.020332 -0.012389 19.31951 8.36128 4.99014 0.001401 -0.026741 0.013427 20.15423 8.05364 7.26711 0.016300 -0.052372 -0.004935 15.77514 5.79353 5.88136 0.000006 -0.003205 -0.004550 16.78260 7.29325 4.19318 0.002844 -0.018224 0.022393 15.76332 8.33880 8.42147 -0.014640 0.014238 0.003052 16.35802 5.96179 8.48851 0.005937 -0.001043 -0.001075 18.12452 8.70004 9.84286 0.011631 -0.067254 -0.001693 18.74609 7.14304 9.81586 0.008732 0.026586 0.003920 18.81484 5.39998 4.16148 -0.004263 0.008035 -0.011939 18.36260 4.42125 5.43927 -0.012984 -0.010433 0.006462 ----------------------------------------------------------------------------------- total drift: -0.032089 -0.021852 -0.018237 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2933635409 eV energy without entropy= -383.3446719228 energy(sigma->0) = -383.31046633 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.500 0.013 2.185 5 0.673 1.509 0.017 2.199 6 0.671 1.504 0.017 2.192 7 0.667 0.961 0.334 1.962 8 0.672 0.958 0.317 1.948 9 0.678 0.960 0.266 1.904 10 0.681 0.984 0.236 1.901 11 0.679 0.978 0.233 1.890 12 0.667 0.967 0.339 1.974 13 0.672 0.961 0.320 1.953 14 0.673 0.966 0.275 1.915 15 0.679 0.980 0.235 1.893 16 0.680 0.980 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.213 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.243 2.947 0.010 4.201 22 1.234 2.980 0.004 4.218 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.011 4.201 25 0.974 2.193 0.006 3.173 26 0.964 2.232 0.014 3.209 27 0.972 2.220 0.015 3.207 28 0.975 2.194 0.006 3.174 29 0.961 2.241 0.014 3.216 30 0.965 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 0.161 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 0.152 44 0.150 0.001 0.000 0.151 45 0.150 0.001 0.000 0.151 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.159 0.004 0.000 0.163 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 0.161 54 0.148 0.006 0.000 0.154 55 0.160 0.002 0.000 0.163 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.165 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 0.154 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 0.153 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 0.153 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 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.77 3.03 91.91 total amount of memory used by VASP MPI-rank0 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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): 741.091 User time (sec): 665.384 System time (sec): 75.707 Elapsed time (sec): 742.102 Maximum memory used (kb): 1305272. Average memory used (kb): N/A Minor page faults: 389538 Major page faults: 0 Voluntary context switches: 12590