vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:26:47 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.353 0.550 0.422- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.366 0.441 0.569- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.525 0.374 0.463- 55 1.10 57 1.10 56 1.10 12 1.87 6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.408 0.593 0.418- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.651 0.486 0.460- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.611 0.621 0.408- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.337 0.577 0.609- 33 0.98 7 1.65 18 0.281 0.495 0.525- 9 1.64 7 1.65 19 0.410 0.637 0.513- 40 0.97 8 1.68 20 0.408 0.644 0.330- 41 0.97 8 1.66 21 0.613 0.317 0.495- 54 0.98 12 1.66 22 0.607 0.441 0.432- 14 1.65 12 1.65 23 0.588 0.205 0.386- 61 0.97 13 1.68 24 0.603 0.206 0.212- 62 0.97 13 1.67 25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76 26 0.226 0.365 0.410- 48 1.02 49 1.02 11 1.72 27 0.125 0.466 0.672- 50 1.02 51 1.02 10 1.73 28 0.635 0.567 0.487- 14 1.73 16 1.75 15 1.76 29 0.622 0.601 0.299- 69 1.02 70 1.02 16 1.72 30 0.694 0.614 0.634- 72 1.02 71 1.02 15 1.72 31 0.353 0.510 0.372- 1 1.10 32 0.328 0.587 0.400- 1 1.10 33 0.361 0.610 0.595- 17 0.98 34 0.362 0.400 0.520- 2 1.10 35 0.353 0.423 0.633- 2 1.10 36 0.401 0.452 0.577- 2 1.10 37 0.489 0.562 0.411- 3 1.10 38 0.456 0.504 0.351- 3 1.10 39 0.458 0.501 0.469- 3 1.10 40 0.435 0.666 0.523- 19 0.97 41 0.437 0.652 0.301- 20 0.97 42 0.223 0.547 0.634- 9 1.49 43 0.203 0.527 0.478- 9 1.49 44 0.160 0.346 0.687- 10 1.49 45 0.196 0.442 0.761- 10 1.49 46 0.271 0.330 0.548- 11 1.49 47 0.191 0.299 0.544- 11 1.49 48 0.252 0.389 0.382- 26 1.02 49 0.197 0.375 0.376- 26 1.02 50 0.125 0.514 0.696- 27 1.02 51 0.103 0.460 0.622- 27 1.02 52 0.570 0.364 0.264- 4 1.10 53 0.624 0.338 0.290- 4 1.10 54 0.611 0.270 0.477- 21 0.98 55 0.506 0.407 0.419- 5 1.10 56 0.524 0.396 0.531- 5 1.10 57 0.508 0.326 0.466- 5 1.10 58 0.503 0.180 0.264- 6 1.10 59 0.503 0.257 0.205- 6 1.10 60 0.492 0.256 0.321- 6 1.10 61 0.591 0.156 0.384- 23 0.97 62 0.590 0.202 0.153- 24 0.97 63 0.673 0.457 0.541- 14 1.49 64 0.682 0.485 0.384- 14 1.49 65 0.614 0.657 0.604- 15 1.49 66 0.625 0.542 0.659- 15 1.49 67 0.561 0.620 0.416- 16 1.50 68 0.628 0.689 0.426- 16 1.49 69 0.606 0.563 0.269- 29 1.02 70 0.654 0.605 0.275- 29 1.02 71 0.716 0.577 0.652- 30 1.02 72 0.711 0.653 0.607- 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) 0.352986870 0.550226410 0.422168580 0.365560530 0.441226030 0.568673440 0.457222030 0.534934680 0.411659150 0.589010540 0.332403190 0.309701910 0.525017720 0.374491690 0.463357620 0.512133650 0.232710230 0.268168420 0.333945330 0.517215430 0.533263670 0.408176070 0.592516600 0.417938940 0.228706510 0.500855300 0.555867800 0.173003960 0.417865790 0.679122320 0.224602240 0.352153500 0.523324650 0.584261640 0.365890230 0.426739670 0.573021620 0.243340400 0.291700220 0.650610440 0.485804710 0.460358160 0.641552100 0.594569310 0.597738020 0.611132500 0.620538680 0.408445190 0.337201150 0.577486910 0.608518900 0.281005980 0.495328390 0.525225400 0.409836300 0.636712110 0.513176730 0.408492220 0.643514620 0.330264440 0.612976030 0.316882360 0.494718130 0.606845070 0.440982990 0.431698120 0.588159460 0.204719950 0.386087360 0.602695790 0.206233410 0.211873410 0.209048430 0.422145230 0.587316530 0.225814140 0.364684060 0.409771790 0.125498480 0.466200370 0.672021030 0.635064400 0.566866740 0.487363280 0.622282590 0.601147970 0.298868960 0.694386060 0.614439380 0.634363250 0.352560880 0.509775500 0.372155590 0.327994510 0.587296520 0.400182910 0.360967220 0.609652220 0.595413990 0.362228180 0.400230330 0.520175390 0.352908810 0.423154590 0.633183120 0.401277560 0.452198860 0.576915870 0.489040550 0.562496180 0.410994710 0.455797310 0.504272550 0.350741780 0.458105560 0.500815590 0.469140590 0.435026900 0.666159300 0.523375670 0.436846470 0.652100710 0.301395540 0.222923450 0.546501980 0.633885770 0.203184720 0.527423000 0.478152270 0.160134390 0.346149250 0.687337520 0.196060690 0.442186860 0.761007870 0.270529660 0.330414980 0.548189640 0.191481000 0.298716160 0.543645360 0.252290230 0.388520160 0.381759400 0.197348290 0.375246010 0.375708800 0.125316620 0.513809290 0.695723700 0.102820250 0.460205680 0.622289790 0.569598030 0.364212150 0.263785870 0.624339910 0.337571980 0.290121970 0.611331700 0.269755920 0.477222910 0.505991730 0.407446010 0.418661230 0.523743240 0.396079030 0.530808130 0.508203610 0.325617560 0.465699220 0.502880870 0.179572240 0.263578790 0.502840750 0.256854050 0.204818320 0.491745490 0.255565310 0.320998440 0.591092500 0.156414590 0.383747110 0.589557250 0.202353090 0.153082600 0.672642100 0.457071620 0.541032200 0.682301180 0.485434250 0.383674150 0.614038290 0.656633630 0.604227560 0.625179030 0.541505370 0.659313980 0.561395050 0.619882110 0.416034910 0.628164770 0.689368600 0.426302710 0.605778460 0.562894190 0.268615040 0.653894270 0.604850930 0.274509600 0.715720440 0.577204650 0.651928610 0.711300200 0.653426740 0.607052520 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) 0.35298687 0.55022641 0.42216858 0.36556053 0.44122603 0.56867344 0.45722203 0.53493468 0.41165915 0.58901054 0.33240319 0.30970191 0.52501772 0.37449169 0.46335762 0.51213365 0.23271023 0.26816842 0.33394533 0.51721543 0.53326367 0.40817607 0.59251660 0.41793894 0.22870651 0.50085530 0.55586780 0.17300396 0.41786579 0.67912232 0.22460224 0.35215350 0.52332465 0.58426164 0.36589023 0.42673967 0.57302162 0.24334040 0.29170022 0.65061044 0.48580471 0.46035816 0.64155210 0.59456931 0.59773802 0.61113250 0.62053868 0.40844519 0.33720115 0.57748691 0.60851890 0.28100598 0.49532839 0.52522540 0.40983630 0.63671211 0.51317673 0.40849222 0.64351462 0.33026444 0.61297603 0.31688236 0.49471813 0.60684507 0.44098299 0.43169812 0.58815946 0.20471995 0.38608736 0.60269579 0.20623341 0.21187341 0.20904843 0.42214523 0.58731653 0.22581414 0.36468406 0.40977179 0.12549848 0.46620037 0.67202103 0.63506440 0.56686674 0.48736328 0.62228259 0.60114797 0.29886896 0.69438606 0.61443938 0.63436325 0.35256088 0.50977550 0.37215559 0.32799451 0.58729652 0.40018291 0.36096722 0.60965222 0.59541399 0.36222818 0.40023033 0.52017539 0.35290881 0.42315459 0.63318312 0.40127756 0.45219886 0.57691587 0.48904055 0.56249618 0.41099471 0.45579731 0.50427255 0.35074178 0.45810556 0.50081559 0.46914059 0.43502690 0.66615930 0.52337567 0.43684647 0.65210071 0.30139554 0.22292345 0.54650198 0.63388577 0.20318472 0.52742300 0.47815227 0.16013439 0.34614925 0.68733752 0.19606069 0.44218686 0.76100787 0.27052966 0.33041498 0.54818964 0.19148100 0.29871616 0.54364536 0.25229023 0.38852016 0.38175940 0.19734829 0.37524601 0.37570880 0.12531662 0.51380929 0.69572370 0.10282025 0.46020568 0.62228979 0.56959803 0.36421215 0.26378587 0.62433991 0.33757198 0.29012197 0.61133170 0.26975592 0.47722291 0.50599173 0.40744601 0.41866123 0.52374324 0.39607903 0.53080813 0.50820361 0.32561756 0.46569922 0.50288087 0.17957224 0.26357879 0.50284075 0.25685405 0.20481832 0.49174549 0.25556531 0.32099844 0.59109250 0.15641459 0.38374711 0.58955725 0.20235309 0.15308260 0.67264210 0.45707162 0.54103220 0.68230118 0.48543425 0.38367415 0.61403829 0.65663363 0.60422756 0.62517903 0.54150537 0.65931398 0.56139505 0.61988211 0.41603491 0.62816477 0.68936860 0.42630271 0.60577846 0.56289419 0.26861504 0.65389427 0.60485093 0.27450960 0.71572044 0.57720465 0.65192861 0.71130020 0.65342674 0.60705252 position of ions in cartesian coordinates (Angst): 10.58960610 11.00452820 6.33252870 10.96681590 8.82452060 8.53010160 13.71666090 10.69869360 6.17488725 17.67031620 6.64806380 4.64552865 15.75053160 7.48983380 6.95036430 15.36400950 4.65420460 4.02252630 10.01835990 10.34430860 7.99895505 12.24528210 11.85033200 6.26908410 6.86119530 10.01710600 8.33801700 5.19011880 8.35731580 10.18683480 6.73806720 7.04307000 7.84986975 17.52784920 7.31780460 6.40109505 17.19064860 4.86680800 4.37550330 19.51831320 9.71609420 6.90537240 19.24656300 11.89138620 8.96607030 18.33397500 12.41077360 6.12667785 10.11603450 11.54973820 9.12778350 8.43017940 9.90656780 7.87838100 12.29508900 12.73424220 7.69765095 12.25476660 12.87029240 4.95396660 18.38928090 6.33764720 7.42077195 18.20535210 8.81965980 6.47547180 17.64478380 4.09439900 5.79131040 18.08087370 4.12466820 3.17810115 6.27145290 8.44290460 8.80974795 6.77442420 7.29368120 6.14657685 3.76495440 9.32400740 10.08031545 19.05193200 11.33733480 7.31044920 18.66847770 12.02295940 4.48303440 20.83158180 12.28878760 9.51544875 10.57682640 10.19551000 5.58233385 9.83983530 11.74593040 6.00274365 10.82901660 12.19304440 8.93120985 10.86684540 8.00460660 7.80263085 10.58726430 8.46309180 9.49774680 12.03832680 9.04397720 8.65373805 14.67121650 11.24992360 6.16492065 13.67391930 10.08545100 5.26112670 13.74316680 10.01631180 7.03710885 13.05080700 13.32318600 7.85063505 13.10539410 13.04201420 4.52093310 6.68770350 10.93003960 9.50828655 6.09554160 10.54846000 7.17228405 4.80403170 6.92298500 10.31006280 5.88182070 8.84373720 11.41511805 8.11588980 6.60829960 8.22284460 5.74443000 5.97432320 8.15468040 7.56870690 7.77040320 5.72639100 5.92044870 7.50492020 5.63563200 3.75949860 10.27618580 10.43585550 3.08460750 9.20411360 9.33434685 17.08794090 7.28424300 3.95678805 18.73019730 6.75143960 4.35182955 18.33995100 5.39511840 7.15834365 15.17975190 8.14892020 6.27991845 15.71229720 7.92158060 7.96212195 15.24610830 6.51235120 6.98548830 15.08642610 3.59144480 3.95368185 15.08522250 5.13708100 3.07227480 14.75236470 5.11130620 4.81497660 17.73277500 3.12829180 5.75620665 17.68671750 4.04706180 2.29623900 20.17926300 9.14143240 8.11548300 20.46903540 9.70868500 5.75511225 18.42114870 13.13267260 9.06341340 18.75537090 10.83010740 9.88970970 16.84185150 12.39764220 6.24052365 18.84494310 13.78737200 6.39454065 18.17335380 11.25788380 4.02922560 19.61682810 12.09701860 4.11764400 21.47161320 11.54409300 9.77892915 21.33900600 13.06853480 9.10578780 -------------------------------------------------------------------------------------------------------- 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 1508470. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7992. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2397 Maximum index for augmentation-charges 4256 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 306 total energy-change (2. order) : 0.1618507E+04 (-0.4227585E+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 = 14650.64299821 -Hartree energ DENC = -20168.93639704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68990878 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02730918 eigenvalues EBANDS = -932.71187307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1618.50727988 eV energy without entropy = 1618.53458906 energy(sigma->0) = 1618.51638294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1320870E+04 (-0.1243620E+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 = 14650.64299821 -Hartree energ DENC = -20168.93639704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68990878 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05066637 eigenvalues EBANDS = -2253.66026979 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 297.63685871 eV energy without entropy = 297.58619233 energy(sigma->0) = 297.61996992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.6603733E+03 (-0.6572416E+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 = 14650.64299821 -Hartree energ DENC = -20168.93639704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68990878 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02239454 eigenvalues EBANDS = -2914.00534211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.73648543 eV energy without entropy = -362.75887998 energy(sigma->0) = -362.74395028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7091597E+02 (-0.7065842E+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 = 14650.64299821 -Hartree energ DENC = -20168.93639704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68990878 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03043215 eigenvalues EBANDS = -2984.92934961 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.65245533 eV energy without entropy = -433.68288748 energy(sigma->0) = -433.66259938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1509066E+01 (-0.1506922E+01) number of electron 183.9999962 magnetization augmentation part 8.2960676 magnetization Broyden mixing: rms(total) = 0.42669E+01 rms(broyden)= 0.42643E+01 rms(prec ) = 0.44272E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20168.93639704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68990878 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03060999 eigenvalues EBANDS = -2986.43859296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.16152084 eV energy without entropy = -435.19213083 energy(sigma->0) = -435.17172417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4605841E+02 (-0.1507446E+02) number of electron 183.9999963 magnetization augmentation part 6.3956668 magnetization Broyden mixing: rms(total) = 0.20827E+01 rms(broyden)= 0.20819E+01 rms(prec ) = 0.21206E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1488 1.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20595.77355593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04078623 PAW double counting = 10128.19148993 -9982.71242064 entropy T*S EENTRO = 0.04371443 eigenvalues EBANDS = -2533.77782542 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10310761 eV energy without entropy = -389.14682204 energy(sigma->0) = -389.11767909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3504262E+01 (-0.1241500E+01) number of electron 183.9999962 magnetization augmentation part 6.1020788 magnetization Broyden mixing: rms(total) = 0.10435E+01 rms(broyden)= 0.10433E+01 rms(prec ) = 0.10688E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 1.2877 1.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20735.75367060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.24392051 PAW double counting = 15031.07682036 -14886.31433687 entropy T*S EENTRO = 0.04549851 eigenvalues EBANDS = -2397.78178104 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.59884533 eV energy without entropy = -385.64434383 energy(sigma->0) = -385.61401149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1435660E+01 (-0.2798453E+00) number of electron 183.9999963 magnetization augmentation part 6.1982937 magnetization Broyden mixing: rms(total) = 0.43530E+00 rms(broyden)= 0.43521E+00 rms(prec ) = 0.45411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4578 2.2369 1.0682 1.0682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20806.26755645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.23842468 PAW double counting = 17256.56877949 -17112.01521508 entropy T*S EENTRO = 0.02806664 eigenvalues EBANDS = -2329.60038875 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.16318567 eV energy without entropy = -384.19125231 energy(sigma->0) = -384.17254121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5531296E+00 (-0.1018843E+00) number of electron 183.9999963 magnetization augmentation part 6.1709556 magnetization Broyden mixing: rms(total) = 0.11126E+00 rms(broyden)= 0.11110E+00 rms(prec ) = 0.13096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3450 2.3024 1.1252 0.9762 0.9762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20885.00889564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.32797268 PAW double counting = 18896.89067205 -18752.63103838 entropy T*S EENTRO = 0.01854992 eigenvalues EBANDS = -2254.09202050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61005607 eV energy without entropy = -383.62860599 energy(sigma->0) = -383.61623938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.8104895E-01 (-0.1582862E-01) number of electron 183.9999963 magnetization augmentation part 6.1586590 magnetization Broyden mixing: rms(total) = 0.77588E-01 rms(broyden)= 0.77484E-01 rms(prec ) = 0.93431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2688 2.2387 1.3648 1.0229 1.0229 0.6946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20905.13374198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.96578745 PAW double counting = 19021.93636219 -18877.65154566 entropy T*S EENTRO = 0.04115810 eigenvalues EBANDS = -2234.57173103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52900712 eV energy without entropy = -383.57016523 energy(sigma->0) = -383.54272649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2304169E-01 (-0.3282455E-02) number of electron 183.9999963 magnetization augmentation part 6.1561266 magnetization Broyden mixing: rms(total) = 0.53489E-01 rms(broyden)= 0.53454E-01 rms(prec ) = 0.69172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3762 2.1373 2.1373 1.1736 1.1736 0.9775 0.6580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20917.56080594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19412600 PAW double counting = 19002.27157753 -18857.93053931 entropy T*S EENTRO = 0.04343749 eigenvalues EBANDS = -2222.40846501 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50596543 eV energy without entropy = -383.54940292 energy(sigma->0) = -383.52044460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1637598E-01 (-0.1277783E-01) number of electron 183.9999963 magnetization augmentation part 6.1553798 magnetization Broyden mixing: rms(total) = 0.47434E-01 rms(broyden)= 0.47319E-01 rms(prec ) = 0.57882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2959 2.2151 2.2151 1.1879 1.1879 1.0082 0.7887 0.4685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20940.07731809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62488363 PAW double counting = 18990.16436559 -18845.74764097 entropy T*S EENTRO = 0.04100874 eigenvalues EBANDS = -2200.37959214 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48958945 eV energy without entropy = -383.53059819 energy(sigma->0) = -383.50325903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.7042072E-02 (-0.8538059E-03) number of electron 183.9999963 magnetization augmentation part 6.1532459 magnetization Broyden mixing: rms(total) = 0.38486E-01 rms(broyden)= 0.38474E-01 rms(prec ) = 0.48286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 2.5241 2.5241 1.1265 1.1265 0.9056 0.9056 0.8830 0.6850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20947.26294355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75998969 PAW double counting = 18991.84228394 -18847.41673847 entropy T*S EENTRO = 0.04432731 eigenvalues EBANDS = -2193.33417011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48254738 eV energy without entropy = -383.52687469 energy(sigma->0) = -383.49732315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.6382861E-02 (-0.9762592E-02) number of electron 183.9999962 magnetization augmentation part 6.1503765 magnetization Broyden mixing: rms(total) = 0.69379E-01 rms(broyden)= 0.69054E-01 rms(prec ) = 0.78911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2856 2.8280 2.6973 1.0140 1.0140 1.0895 1.0895 0.8762 0.4812 0.4812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20959.28931850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92843051 PAW double counting = 18968.96282925 -18824.51020526 entropy T*S EENTRO = 0.04298640 eigenvalues EBANDS = -2181.50835643 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48893024 eV energy without entropy = -383.53191664 energy(sigma->0) = -383.50325904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.3827843E-02 (-0.5993233E-02) number of electron 183.9999963 magnetization augmentation part 6.1507808 magnetization Broyden mixing: rms(total) = 0.21572E-01 rms(broyden)= 0.21172E-01 rms(prec ) = 0.26992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2292 3.0168 2.5651 1.0132 1.0132 1.1303 1.1303 1.0259 0.4779 0.4779 0.4417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20964.68469429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99707773 PAW double counting = 18953.71492952 -18809.24860263 entropy T*S EENTRO = 0.04254246 eigenvalues EBANDS = -2176.19105899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48510240 eV energy without entropy = -383.52764486 energy(sigma->0) = -383.49928322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6353626E-02 (-0.1023627E-02) number of electron 183.9999963 magnetization augmentation part 6.1500349 magnetization Broyden mixing: rms(total) = 0.15353E-01 rms(broyden)= 0.15268E-01 rms(prec ) = 0.20537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2303 3.1581 2.5128 1.1898 1.1898 1.0801 1.0801 1.0002 1.0002 0.4566 0.4566 0.4083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20968.15446757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03626353 PAW double counting = 18952.91503205 -18808.44907263 entropy T*S EENTRO = 0.04240576 eigenvalues EBANDS = -2172.76632096 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49145602 eV energy without entropy = -383.53386178 energy(sigma->0) = -383.50559127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.8587613E-02 (-0.5082251E-03) number of electron 183.9999963 magnetization augmentation part 6.1494689 magnetization Broyden mixing: rms(total) = 0.12023E-01 rms(broyden)= 0.11989E-01 rms(prec ) = 0.16425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3340 4.0641 2.4825 1.8190 1.3432 1.0061 1.0061 1.0551 1.0551 0.9076 0.4453 0.4453 0.3786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20972.93987481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07975239 PAW double counting = 18949.99705441 -18805.53114527 entropy T*S EENTRO = 0.04137232 eigenvalues EBANDS = -2168.03190648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50004364 eV energy without entropy = -383.54141595 energy(sigma->0) = -383.51383441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1246910E-01 (-0.5396162E-03) number of electron 183.9999963 magnetization augmentation part 6.1493695 magnetization Broyden mixing: rms(total) = 0.88057E-02 rms(broyden)= 0.87806E-02 rms(prec ) = 0.11084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3949 4.8101 2.4981 2.2041 1.0276 1.0276 1.0694 1.0694 1.1499 1.1499 0.8652 0.4495 0.4495 0.3638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20981.22961823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13844337 PAW double counting = 18936.47781550 -18792.00613892 entropy T*S EENTRO = 0.04080660 eigenvalues EBANDS = -2159.81852485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51251274 eV energy without entropy = -383.55331934 energy(sigma->0) = -383.52611494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.7970247E-02 (-0.1858500E-03) number of electron 183.9999963 magnetization augmentation part 6.1492043 magnetization Broyden mixing: rms(total) = 0.71441E-02 rms(broyden)= 0.71422E-02 rms(prec ) = 0.86446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4126 5.3593 2.4235 2.4235 1.0073 1.0073 1.2602 1.2602 1.0857 1.0857 0.8904 0.7099 0.4481 0.4481 0.3672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20984.65729862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15512387 PAW double counting = 18934.10827948 -18789.63681542 entropy T*S EENTRO = 0.04035537 eigenvalues EBANDS = -2156.41483147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52048298 eV energy without entropy = -383.56083835 energy(sigma->0) = -383.53393477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6350358E-02 (-0.3603576E-04) number of electron 183.9999963 magnetization augmentation part 6.1491112 magnetization Broyden mixing: rms(total) = 0.37802E-02 rms(broyden)= 0.37470E-02 rms(prec ) = 0.46598E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5156 6.2992 2.8796 2.4727 1.5273 1.5273 0.9663 0.9663 1.1850 0.9968 0.9968 0.8251 0.8251 0.4492 0.4492 0.3676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20986.04570544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15204950 PAW double counting = 18936.44960093 -18791.97787901 entropy T*S EENTRO = 0.04049860 eigenvalues EBANDS = -2155.03010172 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52683334 eV energy without entropy = -383.56733194 energy(sigma->0) = -383.54033288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.6286089E-02 (-0.3664838E-04) number of electron 183.9999963 magnetization augmentation part 6.1491731 magnetization Broyden mixing: rms(total) = 0.43830E-02 rms(broyden)= 0.43675E-02 rms(prec ) = 0.50848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5655 7.0141 3.1616 2.3008 1.9346 1.3307 1.3307 0.9799 0.9799 1.0885 1.0885 0.9112 0.8316 0.8316 0.4486 0.4486 0.3671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20987.10547176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14459774 PAW double counting = 18941.02208637 -18796.54971359 entropy T*S EENTRO = 0.04043599 eigenvalues EBANDS = -2153.96975798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53311943 eV energy without entropy = -383.57355542 energy(sigma->0) = -383.54659809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3230276E-02 (-0.1913201E-04) number of electron 183.9999963 magnetization augmentation part 6.1492268 magnetization Broyden mixing: rms(total) = 0.29544E-02 rms(broyden)= 0.29532E-02 rms(prec ) = 0.33965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6061 7.2000 3.5172 2.3722 2.0046 2.0046 0.9640 0.9640 1.1652 1.1652 1.1031 0.9953 0.9953 0.7943 0.7943 0.4486 0.4486 0.3672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20987.36106178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13736690 PAW double counting = 18942.34785558 -18797.87457357 entropy T*S EENTRO = 0.04018773 eigenvalues EBANDS = -2153.71082837 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53634971 eV energy without entropy = -383.57653743 energy(sigma->0) = -383.54974562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2117186E-02 (-0.1235413E-04) number of electron 183.9999963 magnetization augmentation part 6.1489472 magnetization Broyden mixing: rms(total) = 0.34405E-02 rms(broyden)= 0.34156E-02 rms(prec ) = 0.38530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6359 7.7086 3.8919 2.1553 2.0547 2.0547 1.4530 1.1951 1.1951 0.9803 0.9803 1.0159 1.0159 0.8399 0.8399 0.8001 0.4487 0.4487 0.3672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20987.48396457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13517108 PAW double counting = 18944.12634860 -18799.65340873 entropy T*S EENTRO = 0.03982936 eigenvalues EBANDS = -2153.58714644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53846689 eV energy without entropy = -383.57829625 energy(sigma->0) = -383.55174335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.8202773E-03 (-0.5081962E-05) number of electron 183.9999963 magnetization augmentation part 6.1489745 magnetization Broyden mixing: rms(total) = 0.15914E-02 rms(broyden)= 0.15897E-02 rms(prec ) = 0.18030E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6666 7.9218 4.1739 2.4490 2.4490 1.7466 1.7466 0.9923 0.9923 1.1494 1.1494 1.0417 1.0417 0.9240 0.9240 0.8969 0.8022 0.4487 0.4487 0.3672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20987.52361668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13264441 PAW double counting = 18943.65902484 -18799.18591206 entropy T*S EENTRO = 0.03991189 eigenvalues EBANDS = -2153.54604337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53928717 eV energy without entropy = -383.57919906 energy(sigma->0) = -383.55259113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.4827046E-03 (-0.2029570E-05) number of electron 183.9999963 magnetization augmentation part 6.1489974 magnetization Broyden mixing: rms(total) = 0.75497E-03 rms(broyden)= 0.74116E-03 rms(prec ) = 0.86484E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7182 8.2692 4.9583 2.6118 2.6118 1.7666 1.7666 1.2623 1.2623 0.9867 0.9867 1.0662 1.0662 1.0885 0.8809 0.8809 0.8289 0.8055 0.4487 0.4487 0.3672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20987.51738566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13155740 PAW double counting = 18943.29453353 -18798.82138283 entropy T*S EENTRO = 0.03996425 eigenvalues EBANDS = -2153.55176038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53976987 eV energy without entropy = -383.57973413 energy(sigma->0) = -383.55309129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3663452E-03 (-0.2224068E-05) number of electron 183.9999963 magnetization augmentation part 6.1489839 magnetization Broyden mixing: rms(total) = 0.49615E-03 rms(broyden)= 0.49334E-03 rms(prec ) = 0.58922E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7236 8.4978 5.1540 2.7257 2.5356 1.8644 1.8644 0.9990 0.9990 1.2596 1.2009 1.2009 1.0927 1.0927 0.9384 0.9384 0.8577 0.8577 0.8518 0.4487 0.4487 0.3672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20987.52246729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13110862 PAW double counting = 18942.71626206 -18798.24317105 entropy T*S EENTRO = 0.03989599 eigenvalues EBANDS = -2153.54646836 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54013622 eV energy without entropy = -383.58003221 energy(sigma->0) = -383.55343488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1265096E-03 (-0.7206476E-06) number of electron 183.9999963 magnetization augmentation part 6.1489773 magnetization Broyden mixing: rms(total) = 0.34219E-03 rms(broyden)= 0.34169E-03 rms(prec ) = 0.39361E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7233 8.6180 5.3008 2.7543 2.5771 2.0644 2.0644 1.2457 1.2457 0.9865 0.9865 1.2213 1.1614 1.1614 0.9798 0.9798 0.8826 0.8826 0.7900 0.7461 0.4487 0.4487 0.3672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20987.53587467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13163494 PAW double counting = 18942.57878382 -18798.10578755 entropy T*S EENTRO = 0.03989799 eigenvalues EBANDS = -2153.53362106 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54026273 eV energy without entropy = -383.58016072 energy(sigma->0) = -383.55356206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.7625323E-04 (-0.2219529E-06) number of electron 183.9999963 magnetization augmentation part 6.1489732 magnetization Broyden mixing: rms(total) = 0.30729E-03 rms(broyden)= 0.30553E-03 rms(prec ) = 0.34663E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7568 8.8825 5.5686 3.1614 2.5234 2.0517 2.0517 1.6140 1.6140 0.9892 0.9892 1.1581 1.1581 0.9684 0.9684 0.9789 0.9789 0.9233 0.8831 0.8831 0.7946 0.4487 0.4487 0.3672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20987.53107938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13163384 PAW double counting = 18942.43076679 -18797.95779035 entropy T*S EENTRO = 0.03990928 eigenvalues EBANDS = -2153.53848297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54033898 eV energy without entropy = -383.58024826 energy(sigma->0) = -383.55364208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.5094918E-04 (-0.2053834E-06) number of electron 183.9999963 magnetization augmentation part 6.1489808 magnetization Broyden mixing: rms(total) = 0.15566E-03 rms(broyden)= 0.15550E-03 rms(prec ) = 0.18457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7876 8.9725 5.9918 3.5241 2.3044 2.3044 2.0604 2.0604 1.3016 1.3016 0.9970 0.9970 1.0869 1.0869 1.1084 1.1084 1.0161 1.0161 0.8941 0.8941 0.8056 0.8056 0.4487 0.4487 0.3672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20987.51867141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13145951 PAW double counting = 18942.35190265 -18797.87886129 entropy T*S EENTRO = 0.03989171 eigenvalues EBANDS = -2153.55081491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54038993 eV energy without entropy = -383.58028164 energy(sigma->0) = -383.55368717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2680560E-04 (-0.1237314E-06) number of electron 183.9999963 magnetization augmentation part 6.1489871 magnetization Broyden mixing: rms(total) = 0.89940E-04 rms(broyden)= 0.89480E-04 rms(prec ) = 0.10223E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8101 9.1103 6.1178 3.8281 2.4191 2.4191 2.0591 2.0591 1.6121 1.6121 0.9984 0.9984 1.0520 1.0520 1.1205 1.1205 1.0793 0.9175 0.9175 0.9035 0.9035 0.9007 0.7871 0.4487 0.4487 0.3672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20987.50911276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13143928 PAW double counting = 18942.42673977 -18797.95368677 entropy T*S EENTRO = 0.03987645 eigenvalues EBANDS = -2153.56037651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54041674 eV energy without entropy = -383.58029318 energy(sigma->0) = -383.55370889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1210026E-04 (-0.5442467E-07) number of electron 183.9999963 magnetization augmentation part 6.1489907 magnetization Broyden mixing: rms(total) = 0.80544E-04 rms(broyden)= 0.80508E-04 rms(prec ) = 0.88526E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8305 9.1457 6.4634 4.1020 2.5303 2.5303 2.1118 2.1118 1.9432 1.3270 1.3270 0.9996 0.9996 1.0998 1.0998 1.1258 1.1258 0.3672 0.4487 0.4487 0.9375 0.9375 0.9190 0.9190 0.9477 0.8124 0.8124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20987.50416539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13139009 PAW double counting = 18942.43636315 -18797.96330804 entropy T*S EENTRO = 0.03987312 eigenvalues EBANDS = -2153.56528557 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54042884 eV energy without entropy = -383.58030196 energy(sigma->0) = -383.55371988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.8182564E-05 (-0.3244723E-07) number of electron 183.9999963 magnetization augmentation part 6.1489907 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14650.64299821 -Hartree energ DENC = -20987.49889624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13136376 PAW double counting = 18942.49245750 -18798.01941049 entropy T*S EENTRO = 0.03987322 eigenvalues EBANDS = -2153.57052857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54043702 eV energy without entropy = -383.58031024 energy(sigma->0) = -383.55372809 -------------------------------------------------------------------------------------------------------- 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 -57.6044 2 -57.5286 3 -57.9144 4 -57.7043 5 -57.6248 6 -58.0318 7 -93.1750 8 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-.558E+01 0.281E+01 0.841E-04 0.147E-03 -.134E-03 ----------------------------------------------------------------------------------------------- -.431E+02 0.222E+02 0.929E+02 0.568E-13 -.128E-12 -.107E-12 0.431E+02 -.222E+02 -.929E+02 -.683E-03 -.252E-03 -.124E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.58961 11.00453 6.33253 0.007957 0.001984 0.001283 10.96682 8.82452 8.53010 0.003959 0.000076 0.000012 13.71666 10.69869 6.17489 0.006029 0.001979 -0.001626 17.67032 6.64806 4.64553 0.004292 0.004271 -0.002883 15.75053 7.48983 6.95036 0.006911 -0.002435 -0.003238 15.36401 4.65420 4.02253 0.001796 0.001654 0.001294 10.01836 10.34431 7.99896 -0.022161 -0.008015 -0.001967 12.24528 11.85033 6.26908 -0.009652 0.000123 0.004827 6.86120 10.01711 8.33802 -0.031771 0.000469 0.005345 5.19012 8.35732 10.18683 0.001684 0.002063 -0.002289 6.73807 7.04307 7.84987 -0.001531 0.004939 -0.000890 17.52785 7.31780 6.40110 -0.001817 -0.023742 0.006772 17.19065 4.86681 4.37550 -0.003456 -0.004507 0.004470 19.51831 9.71609 6.90537 -0.006990 -0.018453 0.009037 19.24656 11.89139 8.96607 0.049500 0.011420 0.039830 18.33397 12.41077 6.12668 -0.008100 0.001534 0.047816 10.11603 11.54974 9.12778 0.008020 0.005914 0.000950 8.43018 9.90657 7.87838 0.048269 0.004420 -0.006293 12.29509 12.73424 7.69765 0.000734 0.004888 0.003196 12.25477 12.87029 4.95397 0.003379 0.011331 0.000952 18.38928 6.33765 7.42077 0.002062 0.003841 -0.007207 18.20535 8.81966 6.47547 0.018598 0.021811 0.004572 17.64478 4.09440 5.79131 -0.001925 0.002580 -0.005416 18.08087 4.12467 3.17810 0.002327 -0.002659 0.007812 6.27145 8.44290 8.80975 0.004152 0.003793 -0.003208 6.77442 7.29368 6.14658 0.002649 0.001900 0.000638 3.76495 9.32401 10.08032 0.003064 0.005677 0.005970 19.05193 11.33733 7.31045 -0.005557 -0.001079 -0.026173 18.66848 12.02296 4.48303 0.046076 -0.041102 -0.077019 20.83158 12.28879 9.51545 -0.100221 -0.020548 0.001566 10.57683 10.19551 5.58233 0.003546 0.000217 0.001899 9.83984 11.74593 6.00274 -0.004977 -0.001039 -0.000684 10.82902 12.19304 8.93121 -0.003015 -0.002831 0.002036 10.86685 8.00461 7.80263 -0.001631 -0.001526 0.000531 10.58726 8.46309 9.49775 -0.000515 -0.000123 0.002498 12.03833 9.04398 8.65374 -0.001217 -0.001967 0.000473 14.67122 11.24992 6.16492 -0.005794 0.001226 -0.000151 13.67392 10.08545 5.26113 -0.000386 0.005793 0.001752 13.74317 10.01631 7.03711 -0.005546 0.007501 -0.002300 13.05081 13.32319 7.85064 -0.003271 0.003561 0.001308 13.10539 13.04201 4.52093 -0.007108 0.003133 0.000325 6.68770 10.93004 9.50829 0.001944 0.000590 -0.001471 6.09554 10.54846 7.17228 0.002290 0.000700 0.001457 4.80403 6.92299 10.31006 0.000339 0.002235 0.001229 5.88182 8.84374 11.41512 0.003313 0.004519 0.002165 8.11589 6.60830 8.22284 -0.002188 -0.000034 -0.003956 5.74443 5.97432 8.15468 -0.000229 0.002808 -0.002266 7.56871 7.77040 5.72639 -0.002672 0.000982 -0.000804 5.92045 7.50492 5.63563 -0.003355 0.006206 -0.003017 3.75950 10.27619 10.43586 0.003110 0.002536 -0.001549 3.08461 9.20411 9.33435 -0.004348 0.000441 -0.003392 17.08794 7.28424 3.95679 0.001686 -0.000646 0.002296 18.73020 6.75144 4.35183 -0.001907 -0.002435 -0.000321 18.33995 5.39512 7.15834 0.003448 -0.005176 0.000607 15.17975 8.14892 6.27992 0.001165 -0.007548 -0.001694 15.71230 7.92158 7.96212 -0.001041 -0.005348 0.000312 15.24611 6.51235 6.98549 0.001721 -0.008934 0.001047 15.08643 3.59144 3.95368 0.000410 -0.004064 0.000567 15.08522 5.13708 3.07227 -0.007073 -0.002844 0.001409 14.75236 5.11131 4.81498 -0.000802 -0.003782 0.000614 17.73278 3.12829 5.75621 0.004842 -0.001917 -0.002181 17.68672 4.04706 2.29624 -0.002910 0.000236 -0.006819 20.17926 9.14143 8.11548 -0.003300 0.002801 -0.009250 20.46904 9.70868 5.75511 0.000374 -0.001876 -0.003731 18.42115 13.13267 9.06341 -0.001761 0.001623 -0.005843 18.75537 10.83011 9.88971 0.000385 -0.001274 -0.006737 16.84185 12.39764 6.24052 -0.000983 0.001641 0.001550 18.84494 13.78737 6.39454 0.002525 0.000495 -0.003926 18.17335 11.25788 4.02923 0.007502 0.028460 0.009186 19.61683 12.09702 4.11764 -0.053302 -0.009752 0.021441 21.47161 11.54409 9.77893 0.025477 -0.024503 0.008782 21.33901 13.06853 9.10579 0.026977 0.035787 -0.011526 ----------------------------------------------------------------------------------- total drift: 0.001322 0.021768 0.005613 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5404370204 eV energy without entropy= -383.5803102374 energy(sigma->0) = -383.55372809 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.505 0.017 2.194 4 0.672 1.491 0.013 2.176 5 0.672 1.505 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.666 0.959 0.334 1.959 8 0.672 0.960 0.317 1.949 9 0.674 0.965 0.273 1.912 10 0.678 0.982 0.237 1.898 11 0.679 0.981 0.236 1.896 12 0.667 0.959 0.334 1.961 13 0.672 0.958 0.318 1.948 14 0.674 0.966 0.273 1.913 15 0.678 0.981 0.238 1.897 16 0.679 0.979 0.239 1.898 17 1.244 2.947 0.011 4.202 18 1.233 2.980 0.004 4.218 19 1.243 2.949 0.010 4.202 20 1.246 2.943 0.011 4.199 21 1.245 2.946 0.011 4.202 22 1.235 2.974 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.976 2.190 0.006 3.171 26 0.963 2.237 0.014 3.214 27 0.962 2.238 0.014 3.213 28 0.974 2.199 0.006 3.179 29 0.963 2.235 0.014 3.212 30 0.963 2.236 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 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 0.163 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 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 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 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 0.151 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 0.160 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.77 3.04 91.91 total amount of memory used by VASP MPI-rank0 1508470. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7992. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 293.856 User time (sec): 289.337 System time (sec): 4.519 Elapsed time (sec): 293.996 Maximum memory used (kb): 2915804. Average memory used (kb): N/A Minor page faults: 247581 Major page faults: 0 Voluntary context switches: 4377