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 12:00:41 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 0.221 0.526 0.336- 31 1.10 32 1.11 8 1.84 7 1.86 2 0.274 0.395 0.289- 36 1.10 34 1.10 35 1.10 7 1.86 3 0.144 0.455 0.238- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.651 0.646 0.477- 53 1.09 52 1.10 13 1.86 12 1.90 5 0.561 0.582 0.516- 55 1.06 57 1.06 56 1.08 12 1.87 6 0.590 0.775 0.475- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.274 0.488 0.294- 18 1.65 17 1.65 2 1.86 1 1.86 8 0.175 0.535 0.256- 20 1.67 19 1.68 1 1.84 3 1.87 9 0.362 0.536 0.370- 43 1.48 42 1.49 18 1.65 25 1.76 10 0.445 0.469 0.347- 44 1.46 45 1.47 27 1.72 25 1.76 11 0.379 0.418 0.495- 46 1.48 47 1.48 26 1.73 25 1.74 12 0.611 0.578 0.441- 22 1.65 21 1.67 5 1.87 4 1.90 13 0.640 0.730 0.429- 24 1.64 23 1.66 4 1.86 6 1.87 14 0.632 0.422 0.425- 64 1.47 63 1.50 22 1.63 28 1.75 15 0.565 0.323 0.355- 65 1.50 66 1.50 28 1.73 30 1.73 16 0.560 0.368 0.550- 67 1.48 68 1.51 29 1.72 28 1.79 17 0.287 0.519 0.196- 33 0.98 7 1.65 18 0.309 0.512 0.370- 9 1.65 7 1.65 19 0.199 0.562 0.162- 40 0.96 8 1.68 20 0.139 0.595 0.285- 41 0.96 8 1.67 21 0.591 0.588 0.338- 54 0.98 12 1.67 22 0.629 0.501 0.452- 14 1.63 12 1.65 23 0.634 0.717 0.321- 61 0.97 13 1.66 24 0.684 0.777 0.442- 62 0.97 13 1.64 25 0.394 0.467 0.405- 11 1.74 9 1.76 10 1.76 26 0.352 0.459 0.580- 49 1.02 48 1.02 11 1.73 27 0.453 0.553 0.324- 50 0.96 51 0.98 10 1.72 28 0.584 0.373 0.441- 15 1.73 14 1.75 16 1.79 29 0.596 0.386 0.636- 69 1.01 70 1.01 16 1.72 30 0.599 0.260 0.316- 72 1.02 71 1.02 15 1.73 31 0.210 0.497 0.395- 1 1.10 32 0.230 0.576 0.360- 1 1.11 33 0.263 0.542 0.165- 17 0.98 34 0.268 0.372 0.355- 2 1.10 35 0.306 0.376 0.262- 2 1.10 36 0.247 0.378 0.244- 2 1.10 37 0.117 0.461 0.188- 3 1.10 38 0.128 0.437 0.301- 3 1.10 39 0.166 0.414 0.215- 3 1.10 40 0.181 0.584 0.119- 19 0.96 41 0.111 0.581 0.311- 20 0.96 42 0.375 0.556 0.278- 9 1.49 43 0.367 0.594 0.431- 9 1.48 44 0.481 0.443 0.404- 10 1.46 45 0.448 0.431 0.263- 10 1.47 46 0.348 0.366 0.462- 11 1.48 47 0.420 0.388 0.533- 11 1.48 48 0.320 0.475 0.570- 26 1.02 49 0.369 0.488 0.624- 26 1.02 50 0.483 0.573 0.318- 27 0.96 51 0.436 0.586 0.357- 27 0.98 52 0.645 0.646 0.549- 4 1.10 53 0.686 0.634 0.469- 4 1.09 54 0.604 0.625 0.303- 21 0.98 55 0.568 0.592 0.584- 5 1.06 56 0.548 0.531 0.514- 5 1.08 57 0.536 0.615 0.493- 5 1.06 58 0.589 0.826 0.446- 6 1.10 59 0.591 0.782 0.548- 6 1.10 60 0.558 0.752 0.460- 6 1.10 61 0.639 0.754 0.280- 23 0.97 62 0.685 0.808 0.492- 24 0.97 63 0.641 0.417 0.327- 14 1.50 64 0.670 0.398 0.479- 14 1.47 65 0.523 0.291 0.387- 15 1.50 66 0.556 0.366 0.274- 15 1.50 67 0.523 0.417 0.560- 16 1.48 68 0.543 0.298 0.560- 16 1.51 69 0.601 0.434 0.652- 29 1.01 70 0.623 0.358 0.650- 29 1.01 71 0.623 0.271 0.271- 30 1.02 72 0.608 0.221 0.355- 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) 0.220815560 0.525795470 0.336009660 0.273709190 0.395054120 0.288854110 0.143565870 0.454623400 0.237838110 0.651068190 0.646052470 0.476673000 0.561106530 0.581891480 0.516375150 0.590073430 0.775457090 0.475322730 0.273559550 0.487941920 0.293826610 0.174579840 0.534721540 0.255958850 0.361985500 0.536033710 0.370032460 0.445276700 0.469405470 0.346747930 0.379333060 0.417875070 0.494794730 0.610772710 0.577858940 0.441213430 0.639623360 0.730267840 0.429237550 0.631915390 0.421684280 0.425399580 0.564913230 0.323393380 0.355394910 0.560173740 0.368205600 0.550287230 0.287482970 0.518900710 0.195612850 0.309449040 0.512451630 0.370271410 0.199164020 0.561851110 0.162085940 0.138856500 0.594894480 0.284604580 0.591065960 0.588258730 0.338321220 0.629223780 0.500555370 0.451707660 0.633637170 0.716652450 0.320556080 0.684139340 0.777101990 0.441567130 0.394182120 0.467450640 0.404572640 0.352055400 0.458765480 0.580122040 0.453446710 0.552586620 0.324061560 0.584151450 0.373037420 0.441456730 0.596077960 0.386179890 0.636094460 0.598586910 0.259767320 0.315610830 0.210045540 0.497309800 0.395095970 0.230050270 0.576206250 0.359850520 0.262969540 0.541704120 0.165289970 0.268491410 0.372090660 0.354571140 0.305505250 0.376271050 0.262276230 0.247197620 0.377850760 0.243937690 0.116997290 0.460686040 0.187766790 0.128064870 0.437404120 0.300517200 0.165959610 0.414459460 0.214776110 0.180550290 0.583760670 0.118638210 0.110937920 0.581183130 0.310632280 0.375095280 0.556234780 0.278244180 0.367162430 0.593816910 0.431087230 0.480578070 0.442978020 0.404027420 0.448013910 0.431333730 0.263078920 0.348148470 0.366330610 0.461913280 0.420257720 0.387544480 0.532655330 0.320102030 0.474595480 0.570469710 0.368560460 0.488149310 0.624453940 0.482536840 0.572510880 0.317961260 0.435847420 0.585824030 0.357225530 0.645422870 0.646199700 0.549333510 0.686244450 0.633755970 0.469187860 0.603967320 0.624752090 0.303477590 0.567865490 0.592034900 0.584395190 0.548376610 0.531480870 0.514382950 0.535922270 0.614847050 0.492657630 0.588749820 0.825686290 0.445524930 0.591099330 0.782372010 0.547998820 0.558057350 0.751642970 0.459695350 0.639206610 0.753732930 0.280378900 0.685010400 0.808025870 0.491652010 0.641041140 0.416890710 0.327131140 0.669921880 0.398323220 0.478595810 0.522887500 0.290620960 0.387163260 0.555973140 0.365613150 0.274371240 0.523221000 0.416590750 0.559914380 0.542660620 0.298038180 0.560317610 0.600936490 0.434383590 0.652348040 0.622989530 0.358106610 0.649969470 0.623296050 0.270568180 0.270837180 0.607764550 0.220676950 0.355395060 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) 0.22081556 0.52579547 0.33600966 0.27370919 0.39505412 0.28885411 0.14356587 0.45462340 0.23783811 0.65106819 0.64605247 0.47667300 0.56110653 0.58189148 0.51637515 0.59007343 0.77545709 0.47532273 0.27355955 0.48794192 0.29382661 0.17457984 0.53472154 0.25595885 0.36198550 0.53603371 0.37003246 0.44527670 0.46940547 0.34674793 0.37933306 0.41787507 0.49479473 0.61077271 0.57785894 0.44121343 0.63962336 0.73026784 0.42923755 0.63191539 0.42168428 0.42539958 0.56491323 0.32339338 0.35539491 0.56017374 0.36820560 0.55028723 0.28748297 0.51890071 0.19561285 0.30944904 0.51245163 0.37027141 0.19916402 0.56185111 0.16208594 0.13885650 0.59489448 0.28460458 0.59106596 0.58825873 0.33832122 0.62922378 0.50055537 0.45170766 0.63363717 0.71665245 0.32055608 0.68413934 0.77710199 0.44156713 0.39418212 0.46745064 0.40457264 0.35205540 0.45876548 0.58012204 0.45344671 0.55258662 0.32406156 0.58415145 0.37303742 0.44145673 0.59607796 0.38617989 0.63609446 0.59858691 0.25976732 0.31561083 0.21004554 0.49730980 0.39509597 0.23005027 0.57620625 0.35985052 0.26296954 0.54170412 0.16528997 0.26849141 0.37209066 0.35457114 0.30550525 0.37627105 0.26227623 0.24719762 0.37785076 0.24393769 0.11699729 0.46068604 0.18776679 0.12806487 0.43740412 0.30051720 0.16595961 0.41445946 0.21477611 0.18055029 0.58376067 0.11863821 0.11093792 0.58118313 0.31063228 0.37509528 0.55623478 0.27824418 0.36716243 0.59381691 0.43108723 0.48057807 0.44297802 0.40402742 0.44801391 0.43133373 0.26307892 0.34814847 0.36633061 0.46191328 0.42025772 0.38754448 0.53265533 0.32010203 0.47459548 0.57046971 0.36856046 0.48814931 0.62445394 0.48253684 0.57251088 0.31796126 0.43584742 0.58582403 0.35722553 0.64542287 0.64619970 0.54933351 0.68624445 0.63375597 0.46918786 0.60396732 0.62475209 0.30347759 0.56786549 0.59203490 0.58439519 0.54837661 0.53148087 0.51438295 0.53592227 0.61484705 0.49265763 0.58874982 0.82568629 0.44552493 0.59109933 0.78237201 0.54799882 0.55805735 0.75164297 0.45969535 0.63920661 0.75373293 0.28037890 0.68501040 0.80802587 0.49165201 0.64104114 0.41689071 0.32713114 0.66992188 0.39832322 0.47859581 0.52288750 0.29062096 0.38716326 0.55597314 0.36561315 0.27437124 0.52322100 0.41659075 0.55991438 0.54266062 0.29803818 0.56031761 0.60093649 0.43438359 0.65234804 0.62298953 0.35810661 0.64996947 0.62329605 0.27056818 0.27083718 0.60776455 0.22067695 0.35539506 position of ions in cartesian coordinates (Angst): 6.62446680 10.51590940 5.04014490 8.21127570 7.90108240 4.33281165 4.30697610 9.09246800 3.56757165 19.53204570 12.92104940 7.15009500 16.83319590 11.63782960 7.74562725 17.70220290 15.50914180 7.12984095 8.20678650 9.75883840 4.40739915 5.23739520 10.69443080 3.83938275 10.85956500 10.72067420 5.55048690 13.35830100 9.38810940 5.20121895 11.37999180 8.35750140 7.42192095 18.32318130 11.55717880 6.61820145 19.18870080 14.60535680 6.43856325 18.95746170 8.43368560 6.38099370 16.94739690 6.46786760 5.33092365 16.80521220 7.36411200 8.25430845 8.62448910 10.37801420 2.93419275 9.28347120 10.24903260 5.55407115 5.97492060 11.23702220 2.43128910 4.16569500 11.89788960 4.26906870 17.73197880 11.76517460 5.07481830 18.87671340 10.01110740 6.77561490 19.00911510 14.33304900 4.80834120 20.52418020 15.54203980 6.62350695 11.82546360 9.34901280 6.06858960 10.56166200 9.17530960 8.70183060 13.60340130 11.05173240 4.86092340 17.52454350 7.46074840 6.62185095 17.88233880 7.72359780 9.54141690 17.95760730 5.19534640 4.73416245 6.30136620 9.94619600 5.92643955 6.90150810 11.52412500 5.39775780 7.88908620 10.83408240 2.47934955 8.05474230 7.44181320 5.31856710 9.16515750 7.52542100 3.93414345 7.41592860 7.55701520 3.65906535 3.50991870 9.21372080 2.81650185 3.84194610 8.74808240 4.50775800 4.97878830 8.28918920 3.22164165 5.41650870 11.67521340 1.77957315 3.32813760 11.62366260 4.65948420 11.25285840 11.12469560 4.17366270 11.01487290 11.87633820 6.46630845 14.41734210 8.85956040 6.06041130 13.44041730 8.62667460 3.94618380 10.44445410 7.32661220 6.92869920 12.60773160 7.75088960 7.98982995 9.60306090 9.49190960 8.55704565 11.05681380 9.76298620 9.36680910 14.47610520 11.45021760 4.76941890 13.07542260 11.71648060 5.35838295 19.36268610 12.92399400 8.24000265 20.58733350 12.67511940 7.03781790 18.11901960 12.49504180 4.55216385 17.03596470 11.84069800 8.76592785 16.45129830 10.62961740 7.71574425 16.07766810 12.29694100 7.38986445 17.66249460 16.51372580 6.68287395 17.73297990 15.64744020 8.21998230 16.74172050 15.03285940 6.89543025 19.17619830 15.07465860 4.20568350 20.55031200 16.16051740 7.37478015 19.23123420 8.33781420 4.90696710 20.09765640 7.96646440 7.17893715 15.68662500 5.81241920 5.80744890 16.67919420 7.31226300 4.11556860 15.69663000 8.33181500 8.39871570 16.27981860 5.96076360 8.40476415 18.02809470 8.68767180 9.78522060 18.68968590 7.16213220 9.74954205 18.69888150 5.41136360 4.06255770 18.23293650 4.41353900 5.33092590 -------------------------------------------------------------------------------------------------------- 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 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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 2383 Maximum index for augmentation-charges 1427 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1455895E+04 (-0.4428667E+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 = 15038.13449773 -Hartree energ DENC = -20541.81173852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.74460832 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01769428 eigenvalues EBANDS = -1111.03997633 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1455.89503767 eV energy without entropy = 1455.87734339 energy(sigma->0) = 1455.88913957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1223317E+04 (-0.1145535E+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 = 15038.13449773 -Hartree energ DENC = -20541.81173852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.74460832 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02632384 eigenvalues EBANDS = -2334.36558463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.57805893 eV energy without entropy = 232.55173509 energy(sigma->0) = 232.56928432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5985057E+03 (-0.5950804E+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 = 15038.13449773 -Hartree energ DENC = -20541.81173852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.74460832 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04030335 eigenvalues EBANDS = -2932.88530925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.92768618 eV energy without entropy = -365.96798953 energy(sigma->0) = -365.94112063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6758176E+02 (-0.6733166E+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 = 15038.13449773 -Hartree energ DENC = -20541.81173852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.74460832 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02061019 eigenvalues EBANDS = -3000.44737237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.50944246 eV energy without entropy = -433.53005265 energy(sigma->0) = -433.51631252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1492796E+01 (-0.1489934E+01) number of electron 184.0000017 magnetization augmentation part 8.3339114 magnetization Broyden mixing: rms(total) = 0.43122E+01 rms(broyden)= 0.43097E+01 rms(prec ) = 0.44731E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -20541.81173852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.74460832 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02079337 eigenvalues EBANDS = -3001.94035121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.00223813 eV energy without entropy = -435.02303150 energy(sigma->0) = -435.00916925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4685868E+02 (-0.1515631E+02) number of electron 184.0000020 magnetization augmentation part 6.4275444 magnetization Broyden mixing: rms(total) = 0.21155E+01 rms(broyden)= 0.21147E+01 rms(prec ) = 0.21540E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1525 1.1525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -20974.15760378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.26198165 PAW double counting = 10199.07823380 -10053.66273813 entropy T*S EENTRO = 0.04190441 eigenvalues EBANDS = -2543.08153693 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.14355565 eV energy without entropy = -388.18546006 energy(sigma->0) = -388.15752379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3592853E+01 (-0.1365352E+01) number of electron 184.0000021 magnetization augmentation part 6.1331747 magnetization Broyden mixing: rms(total) = 0.10504E+01 rms(broyden)= 0.10501E+01 rms(prec ) = 0.10754E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 1.2795 1.2795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21119.53025054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.58097168 PAW double counting = 15242.33386170 -15097.68035905 entropy T*S EENTRO = 0.02584973 eigenvalues EBANDS = -2401.65697999 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.55070313 eV energy without entropy = -384.57655286 energy(sigma->0) = -384.55931971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1459257E+01 (-0.2052273E+00) number of electron 184.0000021 magnetization augmentation part 6.2218963 magnetization Broyden mixing: rms(total) = 0.44449E+00 rms(broyden)= 0.44441E+00 rms(prec ) = 0.46410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 2.2661 1.0784 1.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21193.43553162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.55723853 PAW double counting = 17479.17843871 -17334.75269503 entropy T*S EENTRO = 0.03876656 eigenvalues EBANDS = -2330.05386699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09144651 eV energy without entropy = -383.13021307 energy(sigma->0) = -383.10436870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5676986E+00 (-0.1605422E+00) number of electron 184.0000020 magnetization augmentation part 6.1983644 magnetization Broyden mixing: rms(total) = 0.11996E+00 rms(broyden)= 0.11981E+00 rms(prec ) = 0.13849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 2.3041 1.0725 0.9566 0.9566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21278.39747644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.77816242 PAW double counting = 19196.54643201 -19052.43528696 entropy T*S EENTRO = 0.02408951 eigenvalues EBANDS = -2248.41587176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.52374789 eV energy without entropy = -382.54783740 energy(sigma->0) = -382.53177773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6508697E-01 (-0.1451634E-01) number of electron 184.0000020 magnetization augmentation part 6.1898664 magnetization Broyden mixing: rms(total) = 0.87106E-01 rms(broyden)= 0.87044E-01 rms(prec ) = 0.10379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2705 2.2806 1.2076 0.9466 0.9590 0.9590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21296.83462301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27344561 PAW double counting = 19287.50508116 -19143.36764069 entropy T*S EENTRO = 0.02796490 eigenvalues EBANDS = -2230.43909222 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45866092 eV energy without entropy = -382.48662582 energy(sigma->0) = -382.46798255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2704533E-01 (-0.1643737E-01) number of electron 184.0000020 magnetization augmentation part 6.1834007 magnetization Broyden mixing: rms(total) = 0.90644E-01 rms(broyden)= 0.90466E-01 rms(prec ) = 0.10690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1976 2.1773 1.5191 1.1140 1.1140 0.8444 0.4170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21310.50490179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52023827 PAW double counting = 19290.56125966 -19146.37753525 entropy T*S EENTRO = 0.03190242 eigenvalues EBANDS = -2217.03878223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.43161559 eV energy without entropy = -382.46351801 energy(sigma->0) = -382.44224973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2163019E-01 (-0.1991361E-01) number of electron 184.0000020 magnetization augmentation part 6.1879471 magnetization Broyden mixing: rms(total) = 0.53471E-01 rms(broyden)= 0.53218E-01 rms(prec ) = 0.67163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1862 2.0336 2.0336 1.1014 1.1014 0.8616 0.8616 0.3101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21322.61067787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69519088 PAW double counting = 19270.80008143 -19126.57338460 entropy T*S EENTRO = 0.04059079 eigenvalues EBANDS = -2205.13798937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40998540 eV energy without entropy = -382.45057620 energy(sigma->0) = -382.42351567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1346056E-01 (-0.1147037E-02) number of electron 184.0000020 magnetization augmentation part 6.1845984 magnetization Broyden mixing: rms(total) = 0.40240E-01 rms(broyden)= 0.40232E-01 rms(prec ) = 0.52265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3066 2.4689 2.4689 1.0880 1.0880 1.0768 1.0768 0.8481 0.3374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21335.87881166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93069305 PAW double counting = 19276.22506074 -19131.97377314 entropy T*S EENTRO = 0.04060268 eigenvalues EBANDS = -2192.11649984 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.39652484 eV energy without entropy = -382.43712752 energy(sigma->0) = -382.41005907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7500453E-02 (-0.2802181E-02) number of electron 184.0000020 magnetization augmentation part 6.1796935 magnetization Broyden mixing: rms(total) = 0.23776E-01 rms(broyden)= 0.23652E-01 rms(prec ) = 0.32409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3408 3.0229 2.5523 1.0934 1.0934 1.1231 1.1231 0.9567 0.7609 0.3413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21357.17811614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.23918951 PAW double counting = 19257.19107760 -19112.90113278 entropy T*S EENTRO = 0.03654348 eigenvalues EBANDS = -2171.15278938 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.38902439 eV energy without entropy = -382.42556786 energy(sigma->0) = -382.40120555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3985182E-02 (-0.1202335E-02) number of electron 184.0000020 magnetization augmentation part 6.1792997 magnetization Broyden mixing: rms(total) = 0.13361E-01 rms(broyden)= 0.13323E-01 rms(prec ) = 0.19502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3420 3.2772 2.5179 1.2443 1.2443 1.0136 1.0136 1.0083 1.0083 0.7516 0.3414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21369.30518015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.38097049 PAW double counting = 19243.32008865 -19099.01239040 entropy T*S EENTRO = 0.03876680 eigenvalues EBANDS = -2159.19146828 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.39300957 eV energy without entropy = -382.43177637 energy(sigma->0) = -382.40593183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9505652E-02 (-0.2756097E-03) number of electron 184.0000020 magnetization augmentation part 6.1788392 magnetization Broyden mixing: rms(total) = 0.90121E-02 rms(broyden)= 0.90077E-02 rms(prec ) = 0.13590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4337 4.0513 2.4294 1.7720 1.1542 1.1542 1.0203 1.0203 1.0395 1.0395 0.7484 0.3415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21376.84790398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.43305502 PAW double counting = 19231.14421165 -19086.83076343 entropy T*S EENTRO = 0.03746008 eigenvalues EBANDS = -2151.71477790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40251522 eV energy without entropy = -382.43997530 energy(sigma->0) = -382.41500192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1078937E-01 (-0.2718421E-03) number of electron 184.0000020 magnetization augmentation part 6.1790398 magnetization Broyden mixing: rms(total) = 0.64837E-02 rms(broyden)= 0.64803E-02 rms(prec ) = 0.86974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 4.5883 2.5185 2.1452 1.0662 1.0662 1.1828 1.1828 1.0180 0.9044 0.9044 0.7315 0.3415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21385.54902237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.48947717 PAW double counting = 19224.52085258 -19080.20159171 entropy T*S EENTRO = 0.03789419 eigenvalues EBANDS = -2143.08711778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41330459 eV energy without entropy = -382.45119878 energy(sigma->0) = -382.42593599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7026793E-02 (-0.1144840E-03) number of electron 184.0000020 magnetization augmentation part 6.1790436 magnetization Broyden mixing: rms(total) = 0.50520E-02 rms(broyden)= 0.50503E-02 rms(prec ) = 0.64786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5224 5.4014 2.4713 2.4713 1.1501 1.1501 1.1556 1.1556 1.1633 0.9151 0.9151 0.7503 0.7503 0.3415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21388.67954553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.49911522 PAW double counting = 19221.49321180 -19077.17439572 entropy T*S EENTRO = 0.03777839 eigenvalues EBANDS = -2139.97269887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42033139 eV energy without entropy = -382.45810978 energy(sigma->0) = -382.43292419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6369232E-02 (-0.5216166E-04) number of electron 184.0000020 magnetization augmentation part 6.1784183 magnetization Broyden mixing: rms(total) = 0.36911E-02 rms(broyden)= 0.36892E-02 rms(prec ) = 0.46382E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5527 5.9831 2.7889 2.4344 1.2535 1.2535 1.0736 1.0736 1.1587 0.9727 0.9727 0.8485 0.8485 0.7349 0.3415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21390.87414950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.50377278 PAW double counting = 19225.27356807 -19080.95532468 entropy T*S EENTRO = 0.03751217 eigenvalues EBANDS = -2137.78828278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42670062 eV energy without entropy = -382.46421279 energy(sigma->0) = -382.43920467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4086109E-02 (-0.1486444E-04) number of electron 184.0000020 magnetization augmentation part 6.1786248 magnetization Broyden mixing: rms(total) = 0.23378E-02 rms(broyden)= 0.23365E-02 rms(prec ) = 0.30877E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6337 6.7145 3.0820 2.4399 1.8013 1.1332 1.1332 1.3198 0.3415 1.0688 1.0688 0.8620 0.8620 1.0361 0.8917 0.7500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21391.87386969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.49980441 PAW double counting = 19227.51461065 -19083.19603186 entropy T*S EENTRO = 0.03748254 eigenvalues EBANDS = -2136.78898611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.43078673 eV energy without entropy = -382.46826927 energy(sigma->0) = -382.44328091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6065655E-02 (-0.4319040E-04) number of electron 184.0000020 magnetization augmentation part 6.1786772 magnetization Broyden mixing: rms(total) = 0.16120E-02 rms(broyden)= 0.16106E-02 rms(prec ) = 0.19564E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6851 7.4215 3.5602 2.3676 2.3676 1.0737 1.0737 1.1610 1.1610 1.0919 1.0919 0.3415 0.8662 0.8662 0.8746 0.8746 0.7683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21392.73033123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.49135087 PAW double counting = 19233.48481751 -19089.16597206 entropy T*S EENTRO = 0.03743885 eigenvalues EBANDS = -2135.93035966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.43685238 eV energy without entropy = -382.47429124 energy(sigma->0) = -382.44933200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1728233E-02 (-0.6977261E-05) number of electron 184.0000020 magnetization augmentation part 6.1785199 magnetization Broyden mixing: rms(total) = 0.12826E-02 rms(broyden)= 0.12821E-02 rms(prec ) = 0.15082E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7008 7.6229 3.8222 2.4047 2.4047 1.1361 1.1361 1.2039 1.2039 1.2239 1.2239 0.3415 0.8599 0.8599 0.9203 0.9203 0.8890 0.7402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21392.95918506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.48850634 PAW double counting = 19234.63028969 -19090.31151289 entropy T*S EENTRO = 0.03736387 eigenvalues EBANDS = -2135.70024589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.43858062 eV energy without entropy = -382.47594448 energy(sigma->0) = -382.45103524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1145879E-02 (-0.7397548E-05) number of electron 184.0000020 magnetization augmentation part 6.1783740 magnetization Broyden mixing: rms(total) = 0.99362E-03 rms(broyden)= 0.99293E-03 rms(prec ) = 0.11366E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7221 7.7220 4.2309 2.4827 2.4827 1.3667 1.3667 1.0781 1.0781 1.3280 1.1389 1.1389 0.3415 0.9697 0.9697 0.8447 0.8447 0.8631 0.7500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21392.99538098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.48544366 PAW double counting = 19234.03978212 -19089.72103298 entropy T*S EENTRO = 0.03734451 eigenvalues EBANDS = -2135.66208615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.43972649 eV energy without entropy = -382.47707100 energy(sigma->0) = -382.45217466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6866787E-03 (-0.2090697E-05) number of electron 184.0000020 magnetization augmentation part 6.1783816 magnetization Broyden mixing: rms(total) = 0.49670E-03 rms(broyden)= 0.49605E-03 rms(prec ) = 0.60319E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7771 8.2433 4.8392 2.6255 2.6255 1.9333 1.1057 1.1057 0.3415 1.1647 1.1647 1.1160 1.1160 0.8423 0.8423 1.0587 1.0587 0.9569 0.7519 0.8727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21393.05392572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.48523287 PAW double counting = 19234.03283692 -19089.71412694 entropy T*S EENTRO = 0.03737752 eigenvalues EBANDS = -2135.60401115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44041317 eV energy without entropy = -382.47779069 energy(sigma->0) = -382.45287235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.3885521E-03 (-0.2440383E-05) number of electron 184.0000020 magnetization augmentation part 6.1784770 magnetization Broyden mixing: rms(total) = 0.40073E-03 rms(broyden)= 0.40022E-03 rms(prec ) = 0.45990E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7656 8.2001 5.2255 2.6242 2.6242 1.9758 1.0679 1.0679 1.2477 1.2477 1.1902 1.1902 1.1296 1.1296 0.3415 0.8458 0.8458 0.8870 0.8870 0.7449 0.8398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21393.09050602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.48446014 PAW double counting = 19233.41673508 -19089.09797611 entropy T*S EENTRO = 0.03739671 eigenvalues EBANDS = -2135.56711485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44080173 eV energy without entropy = -382.47819843 energy(sigma->0) = -382.45326729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1097424E-03 (-0.2540927E-06) number of electron 184.0000020 magnetization augmentation part 6.1784495 magnetization Broyden mixing: rms(total) = 0.19901E-03 rms(broyden)= 0.19894E-03 rms(prec ) = 0.26019E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8044 8.5401 5.4570 2.9517 2.6090 1.8849 1.8849 1.1067 1.1067 0.3415 1.1467 1.1467 1.2182 1.2182 1.0584 1.0584 0.8435 0.8435 0.9836 0.7495 0.8710 0.8710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21393.10060759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.48458845 PAW double counting = 19233.41372695 -19089.09516856 entropy T*S EENTRO = 0.03739007 eigenvalues EBANDS = -2135.55704410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44091147 eV energy without entropy = -382.47830153 energy(sigma->0) = -382.45337482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1317437E-03 (-0.6858203E-06) number of electron 184.0000020 magnetization augmentation part 6.1784056 magnetization Broyden mixing: rms(total) = 0.41216E-03 rms(broyden)= 0.41200E-03 rms(prec ) = 0.43503E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7993 8.5541 5.8265 3.1835 2.4302 1.9952 1.9952 1.0380 1.0380 0.3415 1.0979 1.0979 1.2492 1.2492 1.1649 1.1649 1.0581 0.8504 0.8504 0.9013 0.9013 0.7471 0.8505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21393.13197608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.48473043 PAW double counting = 19233.04897080 -19088.73044974 entropy T*S EENTRO = 0.03739033 eigenvalues EBANDS = -2135.52591229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44104321 eV energy without entropy = -382.47843354 energy(sigma->0) = -382.45350665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3530145E-04 (-0.1582406E-06) number of electron 184.0000020 magnetization augmentation part 6.1784090 magnetization Broyden mixing: rms(total) = 0.19985E-03 rms(broyden)= 0.19984E-03 rms(prec ) = 0.21813E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8263 8.6388 6.0399 3.4720 2.4565 2.4565 1.6411 1.6411 1.1120 1.1120 1.4189 1.1893 1.1893 0.3415 1.1568 1.1568 0.8449 0.8449 0.9884 0.9884 0.8715 0.8715 0.7476 0.8259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21393.13988131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.48479662 PAW double counting = 19233.08928977 -19088.77070681 entropy T*S EENTRO = 0.03739738 eigenvalues EBANDS = -2135.51817750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44107851 eV energy without entropy = -382.47847590 energy(sigma->0) = -382.45354431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3634928E-04 (-0.8969708E-06) number of electron 184.0000020 magnetization augmentation part 6.1785299 magnetization Broyden mixing: rms(total) = 0.50211E-03 rms(broyden)= 0.50176E-03 rms(prec ) = 0.51996E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7863 8.6493 6.1797 3.5962 2.5350 2.5350 1.6062 1.6062 1.0648 1.0648 0.3415 1.1405 1.1405 1.2335 1.2335 1.1319 1.1319 0.8519 0.8519 0.9781 0.8957 0.8957 0.7500 0.7287 0.7287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21393.14474084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.48459905 PAW double counting = 19233.04728350 -19088.72857240 entropy T*S EENTRO = 0.03740256 eigenvalues EBANDS = -2135.51329006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44111486 eV energy without entropy = -382.47851742 energy(sigma->0) = -382.45358238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7137631E-05 (-0.1584966E-06) number of electron 184.0000020 magnetization augmentation part 6.1785299 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15038.13449773 -Hartree energ DENC = -21393.14956243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.48476264 PAW double counting = 19233.07200314 -19088.75341083 entropy T*S EENTRO = 0.03739429 eigenvalues EBANDS = -2135.50851215 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44112200 eV energy without entropy = -382.47851629 energy(sigma->0) = -382.45358676 -------------------------------------------------------------------------------------------------------- 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 -57.4799 2 -57.4151 3 -57.9366 4 -57.6828 5 -57.2369 6 -57.9750 7 -92.9829 8 -93.4347 9 -93.0542 10 -92.7777 11 -92.6769 12 -93.2386 13 -93.5425 14 -93.1203 15 -92.6617 16 -92.9380 17 -79.4162 18 -79.6491 19 -80.3930 20 -80.1871 21 -79.5959 22 -79.8988 23 -80.4918 24 -80.3436 25 -71.8665 26 -72.1503 27 -72.1872 28 -71.9693 29 -72.4852 30 -72.0592 31 -41.6879 32 -41.5621 33 -43.4945 34 -41.2210 35 -41.1863 36 -41.3073 37 -41.7211 38 -41.7570 39 -41.6898 40 -44.7988 41 -44.7028 42 -39.7433 43 -40.0518 44 -39.7745 45 -39.8149 46 -39.6412 47 -39.8086 48 -42.8360 49 -42.8917 50 -43.5199 51 -43.4888 52 -41.8110 53 -41.7721 54 -43.6906 55 -41.6030 56 -41.3281 57 -41.4970 58 -41.7975 59 -41.8145 60 -41.7397 61 -44.8302 62 -44.7496 63 -39.7591 64 -39.9448 65 -39.6537 66 -39.5446 67 -39.9116 68 -39.8156 69 -43.3103 70 -43.3142 71 -42.7404 72 -42.7837 E-fermi : -5.0219 XC(G=0): -1.0250 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1187 2.00000 2 -24.9820 2.00000 3 -24.5773 2.00000 4 -24.4399 2.00000 5 -24.2224 2.00000 6 -24.1047 2.00000 7 -23.7280 2.00000 8 -23.5830 2.00000 9 -20.9362 2.00000 10 -20.7234 2.00000 11 -20.2918 2.00000 12 -20.2119 2.00000 13 -19.5463 2.00000 14 -19.4715 2.00000 15 -17.3020 2.00000 16 -17.2172 2.00000 17 -16.8645 2.00000 18 -16.6902 2.00000 19 -16.4190 2.00000 20 -16.2929 2.00000 21 -13.7801 2.00000 22 -13.5651 2.00000 23 -13.4993 2.00000 24 -13.1802 2.00000 25 -12.9729 2.00000 26 -12.7991 2.00000 27 -12.6110 2.00000 28 -12.4768 2.00000 29 -12.2998 2.00000 30 -12.2428 2.00000 31 -11.7888 2.00000 32 -11.7014 2.00000 33 -11.6468 2.00000 34 -11.5541 2.00000 35 -11.3113 2.00000 36 -11.1801 2.00000 37 -10.5544 2.00000 38 -10.3325 2.00000 39 -10.2707 2.00000 40 -10.1432 2.00000 41 -10.0124 2.00000 42 -9.9099 2.00000 43 -9.8448 2.00000 44 -9.7484 2.00000 45 -9.6577 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98 -0.1287 -0.00000 99 -0.0471 -0.00000 100 -0.0043 -0.00000 101 0.1728 -0.00000 102 0.2076 -0.00000 103 0.2589 -0.00000 104 0.3159 0.00000 105 0.3751 0.00000 106 0.4304 0.00000 107 0.4978 0.00000 108 0.5291 0.00000 109 0.5611 0.00000 110 0.5921 0.00000 111 0.6363 0.00000 112 0.6835 0.00000 113 0.6985 0.00000 114 0.7097 0.00000 115 0.7685 0.00000 116 0.8009 0.00000 117 0.8144 0.00000 118 0.8301 0.00000 119 0.8564 0.00000 120 0.8813 0.00000 121 0.9149 0.00000 122 0.9191 0.00000 123 0.9917 0.00000 124 1.0220 0.00000 125 1.0614 0.00000 126 1.0883 0.00000 127 1.0978 0.00000 128 1.1395 0.00000 129 1.1516 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 10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.530 17.990 0.001 0.004 -0.001 -0.005 -0.013 0.003 0.001 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4646.84940 4534.48855 5856.78421 574.72240 -521.01138 1178.22774 Hartree 6621.25705 6637.62396 8134.28901 521.75537 -441.45720 1140.62103 E(xc) -725.00265 -725.50895 -725.52840 0.11308 -0.40991 -0.22135 Local -13245.02486-13157.87390-15973.44494 -1097.64359 939.47679 -2321.10061 n-local -67.57098 -62.70447 -65.83448 -1.17925 1.67841 0.56017 augment 10.78434 10.25524 10.04142 -0.19353 1.42250 -0.24978 Kinetic 2746.86257 2744.78063 2742.37173 2.62673 21.19789 3.77236 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.9176154 -6.1761945 -8.5587037 0.2012069 0.8971051 1.6095722 in kB 0.1633536 -1.0994843 -1.5236179 0.0358188 0.1597024 0.2865356 external PRESSURE = -0.8199162 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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4.40740 0.017615 0.006889 0.135503 5.23740 10.69443 3.83938 -0.127527 0.047577 -0.102628 10.85957 10.72067 5.55049 -0.522077 -0.763915 -0.088666 13.35830 9.38811 5.20122 -0.331298 0.003429 0.676759 11.37999 8.35750 7.42192 -0.161535 0.090323 0.193733 18.32318 11.55718 6.61820 -0.551598 0.249305 -0.001155 19.18870 14.60536 6.43856 -0.339645 -0.419481 0.248684 18.95746 8.43369 6.38099 -0.194613 -0.364404 -0.686965 16.94740 6.46787 5.33092 -0.350589 -0.366345 -0.843761 16.80521 7.36411 8.25431 0.023254 -0.505591 -0.586710 8.62449 10.37801 2.93419 0.034370 -0.027539 0.022719 9.28347 10.24903 5.55407 0.313440 0.155158 0.205122 5.97492 11.23702 2.43129 0.131874 -0.175909 0.307195 4.16570 11.89789 4.26907 0.186466 0.061151 -0.149389 17.73198 11.76517 5.07482 0.260751 -0.020293 0.014650 18.87671 10.01111 6.77561 0.055019 0.711910 0.193221 19.00912 14.33305 4.80834 0.042035 0.011170 -0.278039 20.52418 15.54204 6.62351 0.561254 0.685386 0.179088 11.82546 9.34901 6.06859 0.621779 0.702588 -0.887946 10.56166 9.17531 8.70183 -0.104521 -0.059840 -0.132945 13.60340 11.05173 4.86092 -0.964546 -1.154628 -0.427032 17.52454 7.46075 6.62185 0.267967 0.569881 1.161043 17.88234 7.72360 9.54142 -0.389309 -0.122659 -0.217756 17.95761 5.19535 4.73416 0.218512 0.002615 -0.002050 6.30137 9.94620 5.92644 -0.065223 -0.003903 0.009519 6.90151 11.52412 5.39776 -0.012297 -0.043101 -0.030754 7.88909 10.83408 2.47935 -0.077640 0.057751 -0.062462 8.05474 7.44181 5.31857 -0.014698 0.001157 0.037187 9.16516 7.52542 3.93414 0.022653 0.038641 -0.005752 7.41593 7.55702 3.65907 -0.071976 -0.113326 -0.067236 3.50992 9.21372 2.81650 0.013351 -0.036919 0.022576 3.84195 8.74808 4.50776 0.009929 0.010775 -0.072660 4.97879 8.28919 3.22164 -0.043881 0.072284 0.012434 5.41651 11.67521 1.77957 -0.195371 0.158765 -0.232586 3.32814 11.62366 4.65948 -0.253268 -0.050942 0.107247 11.25286 11.12470 4.17366 -0.148571 -0.042185 0.046085 11.01487 11.87634 6.46631 -0.010807 0.157059 0.169443 14.41734 8.85956 6.06041 0.419058 -0.354574 0.410443 13.44042 8.62667 3.94618 -0.227969 -0.251915 -0.378126 10.44445 7.32661 6.92870 -0.181112 -0.241353 0.008126 12.60773 7.75089 7.98983 0.156699 -0.053986 -0.002165 9.60306 9.49191 8.55705 0.118379 0.000984 0.084415 11.05681 9.76299 9.36681 -0.015672 0.027973 -0.023126 14.47611 11.45022 4.76942 2.855954 0.776136 -0.599405 13.07542 11.71648 5.35838 -1.010144 1.059733 0.867975 19.36269 12.92399 8.24000 0.028719 0.221838 0.096210 20.58733 12.67512 7.03782 0.357322 -0.069306 -0.331366 18.11902 12.49504 4.55216 0.029440 0.010296 0.123830 17.03596 11.84070 8.76593 0.382276 0.401454 1.307432 16.45130 10.62962 7.71574 -0.603994 -0.666483 -0.019002 16.07767 12.29694 7.38986 -0.835133 0.777436 -0.377013 17.66249 16.51373 6.68287 0.016608 0.089523 -0.038909 17.73298 15.64744 8.21998 0.094780 -0.052811 0.066231 16.74172 15.03286 6.89543 -0.004835 -0.172116 -0.050014 19.17620 15.07466 4.20568 -0.014978 0.012367 -0.011665 20.55031 16.16052 7.37478 0.017764 -0.106241 -0.208470 19.23123 8.33781 4.90697 0.082942 -0.082163 0.112228 20.09766 7.96646 7.17894 0.280792 -0.315478 0.183231 15.68663 5.81242 5.80745 0.098355 0.110600 0.070341 16.67919 7.31226 4.11557 0.052029 -0.069227 0.193126 15.69663 8.33181 8.39872 -0.124170 0.170981 0.000476 16.27982 5.96076 8.40476 0.130314 0.209078 0.003576 18.02809 8.68767 9.78522 0.123995 0.488020 0.217215 18.68969 7.16213 9.74954 0.408657 -0.272997 0.091376 18.69888 5.41136 4.06256 -0.178526 -0.037294 0.181679 18.23294 4.41354 5.33093 -0.048537 0.127450 -0.089702 ----------------------------------------------------------------------------------- total drift: 0.000994 -0.049229 0.046414 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.4411219999 eV energy without entropy= -382.4785162928 energy(sigma->0) = -382.45358676 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.505 0.013 2.191 2 0.672 1.510 0.017 2.199 3 0.671 1.502 0.017 2.190 4 0.673 1.494 0.014 2.180 5 0.679 1.551 0.019 2.250 6 0.672 1.507 0.017 2.196 7 0.672 0.975 0.341 1.988 8 0.673 0.964 0.319 1.957 9 0.681 0.974 0.272 1.926 10 0.684 0.997 0.241 1.922 11 0.680 0.991 0.244 1.914 12 0.664 0.950 0.327 1.940 13 0.673 0.975 0.335 1.982 14 0.674 0.970 0.281 1.926 15 0.678 0.982 0.243 1.903 16 0.680 0.974 0.230 1.884 17 1.244 2.951 0.010 4.206 18 1.240 2.971 0.006 4.217 19 1.242 2.955 0.010 4.207 20 1.245 2.947 0.011 4.202 21 1.243 2.946 0.010 4.199 22 1.234 2.984 0.004 4.222 23 1.242 2.956 0.010 4.208 24 1.244 2.954 0.010 4.209 25 0.971 2.198 0.006 3.175 26 0.961 2.238 0.014 3.212 27 0.972 2.289 0.017 3.278 28 0.975 2.190 0.006 3.171 29 0.963 2.253 0.014 3.230 30 0.963 2.228 0.014 3.205 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 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.156 0.006 0.000 0.163 41 0.157 0.006 0.000 0.163 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.154 44 0.156 0.001 0.000 0.157 45 0.154 0.001 0.000 0.155 46 0.154 0.001 0.000 0.155 47 0.152 0.001 0.000 0.153 48 0.160 0.004 0.000 0.164 49 0.161 0.004 0.000 0.165 50 0.176 0.005 0.000 0.181 51 0.172 0.005 0.000 0.177 52 0.160 0.002 0.000 0.162 53 0.161 0.002 0.000 0.164 54 0.150 0.006 0.000 0.156 55 0.171 0.003 0.000 0.173 56 0.166 0.002 0.000 0.169 57 0.169 0.002 0.000 0.172 58 0.162 0.002 0.000 0.164 59 0.162 0.002 0.000 0.164 60 0.162 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.153 0.006 0.000 0.159 63 0.151 0.001 0.000 0.152 64 0.155 0.001 0.000 0.156 65 0.151 0.001 0.000 0.152 66 0.150 0.001 0.000 0.151 67 0.153 0.001 0.000 0.154 68 0.150 0.001 0.000 0.151 69 0.164 0.004 0.000 0.168 70 0.164 0.004 0.000 0.168 71 0.159 0.004 0.000 0.164 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.20 55.99 3.08 92.27 total amount of memory used by VASP MPI-rank0 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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): 675.249 User time (sec): 610.245 System time (sec): 65.004 Elapsed time (sec): 677.701 Maximum memory used (kb): 1292396. Average memory used (kb): N/A Minor page faults: 366283 Major page faults: 0 Voluntary context switches: 12206