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 06:29:20 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 0.205 0.533 0.306- 31 1.09 32 1.11 8 1.85 7 1.86 2 0.256 0.399 0.268- 36 1.10 34 1.10 35 1.10 7 1.86 3 0.125 0.457 0.213- 38 1.11 39 1.11 37 1.12 8 1.87 4 0.657 0.640 0.499- 52 1.09 53 1.11 13 1.85 12 1.86 5 0.563 0.579 0.527- 56 1.12 55 1.13 57 1.14 12 1.88 6 0.604 0.779 0.505- 60 1.10 58 1.11 59 1.11 13 1.90 7 0.258 0.492 0.273- 18 1.67 17 1.70 2 1.86 1 1.86 8 0.157 0.536 0.229- 19 1.65 20 1.66 1 1.85 3 1.87 9 0.353 0.545 0.349- 43 1.40 42 1.40 18 1.66 25 1.74 10 0.438 0.469 0.335- 45 1.42 44 1.45 27 1.71 25 1.73 11 0.370 0.426 0.473- 47 1.49 46 1.49 26 1.75 25 1.78 12 0.617 0.574 0.464- 22 1.65 21 1.71 4 1.86 5 1.88 13 0.651 0.726 0.456- 23 1.69 24 1.70 4 1.85 6 1.90 14 0.648 0.423 0.457- 64 1.51 63 1.58 22 1.63 28 1.72 15 0.586 0.320 0.380- 65 1.53 66 1.56 30 1.66 28 1.69 16 0.573 0.359 0.558- 67 1.53 68 1.57 28 1.68 29 2.16 17 0.269 0.508 0.164- 33 1.02 7 1.70 18 0.303 0.511 0.333- 9 1.66 7 1.67 19 0.179 0.557 0.131- 40 1.02 8 1.65 20 0.125 0.596 0.270- 41 0.99 8 1.66 21 0.602 0.586 0.355- 54 1.03 12 1.71 22 0.643 0.503 0.481- 14 1.63 12 1.65 23 0.648 0.712 0.345- 61 0.99 13 1.69 24 0.697 0.776 0.463- 62 0.93 13 1.70 25 0.389 0.484 0.390- 10 1.73 9 1.74 11 1.78 26 0.334 0.455 0.557- 48 1.00 49 1.08 11 1.75 27 0.461 0.548 0.340- 51 0.99 50 1.07 10 1.71 28 0.605 0.368 0.466- 16 1.68 15 1.69 14 1.72 29 0.622 0.388 0.656- 70 0.78 69 0.96 16 2.16 30 0.608 0.256 0.325- 71 1.01 72 1.15 15 1.66 31 0.195 0.504 0.364- 1 1.09 32 0.217 0.584 0.326- 1 1.11 33 0.250 0.545 0.133- 17 1.02 34 0.250 0.368 0.328- 2 1.10 35 0.287 0.375 0.244- 2 1.10 36 0.230 0.385 0.221- 2 1.10 37 0.100 0.468 0.160- 3 1.12 38 0.108 0.441 0.275- 3 1.11 39 0.148 0.416 0.190- 3 1.11 40 0.159 0.588 0.095- 19 1.02 41 0.095 0.581 0.291- 20 0.99 42 0.369 0.566 0.266- 9 1.40 43 0.350 0.600 0.408- 9 1.40 44 0.462 0.419 0.387- 10 1.45 45 0.441 0.451 0.244- 10 1.42 46 0.340 0.378 0.427- 11 1.49 47 0.409 0.388 0.507- 11 1.49 48 0.304 0.472 0.537- 26 1.00 49 0.346 0.496 0.596- 26 1.08 50 0.489 0.566 0.303- 27 1.07 51 0.461 0.579 0.391- 27 0.99 52 0.654 0.639 0.572- 4 1.09 53 0.692 0.630 0.484- 4 1.11 54 0.622 0.621 0.324- 21 1.03 55 0.555 0.578 0.601- 5 1.13 56 0.548 0.535 0.493- 5 1.12 57 0.544 0.624 0.499- 5 1.14 58 0.603 0.828 0.470- 6 1.11 59 0.606 0.786 0.579- 6 1.11 60 0.572 0.756 0.491- 6 1.10 61 0.658 0.749 0.305- 23 0.99 62 0.699 0.803 0.513- 24 0.93 63 0.657 0.417 0.354- 14 1.58 64 0.688 0.403 0.512- 14 1.51 65 0.540 0.299 0.414- 15 1.53 66 0.574 0.367 0.301- 15 1.56 67 0.535 0.404 0.594- 16 1.53 68 0.564 0.286 0.591- 16 1.57 69 0.612 0.431 0.674- 29 0.96 70 0.636 0.360 0.681- 29 0.78 71 0.635 0.266 0.288- 30 1.01 72 0.618 0.211 0.369- 30 1.15 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) 0.205465350 0.533099550 0.306250460 0.256106870 0.398801210 0.268316560 0.125318380 0.456729210 0.213157030 0.656792840 0.640052960 0.498876830 0.562581200 0.579151700 0.526637930 0.604184100 0.778752720 0.505227240 0.258491980 0.491531830 0.273331140 0.157429730 0.536157100 0.228991780 0.353239300 0.545145310 0.349410290 0.438458400 0.469455750 0.335445000 0.369865560 0.426238070 0.473295690 0.616601400 0.574183570 0.463657080 0.650698210 0.726049200 0.455797270 0.648049640 0.423208010 0.457469620 0.586357510 0.320008290 0.380053170 0.572957390 0.359165010 0.557874140 0.268636130 0.508493640 0.164259260 0.303423460 0.510650870 0.333379310 0.178787900 0.557117870 0.131255970 0.124657100 0.595697520 0.270431600 0.601737450 0.586071240 0.354569030 0.642831800 0.502656830 0.480629520 0.647920820 0.712347040 0.344959440 0.696724790 0.775669760 0.463224070 0.388566350 0.483532630 0.390367240 0.333662370 0.454736190 0.556591350 0.460584240 0.548073860 0.340085850 0.604570170 0.367887200 0.465831450 0.622290310 0.387742360 0.655691580 0.607635050 0.255548000 0.324679200 0.194719480 0.503629180 0.363657520 0.216797080 0.583636070 0.325664120 0.250075760 0.544697650 0.133369700 0.249901160 0.367898320 0.327702800 0.287034990 0.375360890 0.243810130 0.229612120 0.385227560 0.221276440 0.100466720 0.468049120 0.159862290 0.107866860 0.441198320 0.274898090 0.147590800 0.416043980 0.189973460 0.159240660 0.588276610 0.094638170 0.094804460 0.580689690 0.290711320 0.369301160 0.565986240 0.266114620 0.350363600 0.599637220 0.407881130 0.462149010 0.419399760 0.386719930 0.440542650 0.450694970 0.244379360 0.339820870 0.377659950 0.427222180 0.409122520 0.387963570 0.506589220 0.303993690 0.472244040 0.537024770 0.346079410 0.495849300 0.595818200 0.488854220 0.565851910 0.303345100 0.461300920 0.579415960 0.391411490 0.654381710 0.639356710 0.571667360 0.692495670 0.630120520 0.483651700 0.621956480 0.620768310 0.323708350 0.555299830 0.578109610 0.600711840 0.547630870 0.534691550 0.492907110 0.543512150 0.623947740 0.499287760 0.603410520 0.827850640 0.470438970 0.605526060 0.785882510 0.578798750 0.571663540 0.755705340 0.490898400 0.657669400 0.749071440 0.304803450 0.699032120 0.802749200 0.513393900 0.657154390 0.417352140 0.354248190 0.688011250 0.403481760 0.512226520 0.540392170 0.298829290 0.413816710 0.574143860 0.367465670 0.301078530 0.535314300 0.403696140 0.593515670 0.564402130 0.285681220 0.590529210 0.612372410 0.430948830 0.674406030 0.635913210 0.360252010 0.680911960 0.634787240 0.266488550 0.287946710 0.618344890 0.211487900 0.369045550 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) 0.20546535 0.53309955 0.30625046 0.25610687 0.39880121 0.26831656 0.12531838 0.45672921 0.21315703 0.65679284 0.64005296 0.49887683 0.56258120 0.57915170 0.52663793 0.60418410 0.77875272 0.50522724 0.25849198 0.49153183 0.27333114 0.15742973 0.53615710 0.22899178 0.35323930 0.54514531 0.34941029 0.43845840 0.46945575 0.33544500 0.36986556 0.42623807 0.47329569 0.61660140 0.57418357 0.46365708 0.65069821 0.72604920 0.45579727 0.64804964 0.42320801 0.45746962 0.58635751 0.32000829 0.38005317 0.57295739 0.35916501 0.55787414 0.26863613 0.50849364 0.16425926 0.30342346 0.51065087 0.33337931 0.17878790 0.55711787 0.13125597 0.12465710 0.59569752 0.27043160 0.60173745 0.58607124 0.35456903 0.64283180 0.50265683 0.48062952 0.64792082 0.71234704 0.34495944 0.69672479 0.77566976 0.46322407 0.38856635 0.48353263 0.39036724 0.33366237 0.45473619 0.55659135 0.46058424 0.54807386 0.34008585 0.60457017 0.36788720 0.46583145 0.62229031 0.38774236 0.65569158 0.60763505 0.25554800 0.32467920 0.19471948 0.50362918 0.36365752 0.21679708 0.58363607 0.32566412 0.25007576 0.54469765 0.13336970 0.24990116 0.36789832 0.32770280 0.28703499 0.37536089 0.24381013 0.22961212 0.38522756 0.22127644 0.10046672 0.46804912 0.15986229 0.10786686 0.44119832 0.27489809 0.14759080 0.41604398 0.18997346 0.15924066 0.58827661 0.09463817 0.09480446 0.58068969 0.29071132 0.36930116 0.56598624 0.26611462 0.35036360 0.59963722 0.40788113 0.46214901 0.41939976 0.38671993 0.44054265 0.45069497 0.24437936 0.33982087 0.37765995 0.42722218 0.40912252 0.38796357 0.50658922 0.30399369 0.47224404 0.53702477 0.34607941 0.49584930 0.59581820 0.48885422 0.56585191 0.30334510 0.46130092 0.57941596 0.39141149 0.65438171 0.63935671 0.57166736 0.69249567 0.63012052 0.48365170 0.62195648 0.62076831 0.32370835 0.55529983 0.57810961 0.60071184 0.54763087 0.53469155 0.49290711 0.54351215 0.62394774 0.49928776 0.60341052 0.82785064 0.47043897 0.60552606 0.78588251 0.57879875 0.57166354 0.75570534 0.49089840 0.65766940 0.74907144 0.30480345 0.69903212 0.80274920 0.51339390 0.65715439 0.41735214 0.35424819 0.68801125 0.40348176 0.51222652 0.54039217 0.29882929 0.41381671 0.57414386 0.36746567 0.30107853 0.53531430 0.40369614 0.59351567 0.56440213 0.28568122 0.59052921 0.61237241 0.43094883 0.67440603 0.63591321 0.36025201 0.68091196 0.63478724 0.26648855 0.28794671 0.61834489 0.21148790 0.36904555 position of ions in cartesian coordinates (Angst): 6.16396050 10.66199100 4.59375690 7.68320610 7.97602420 4.02474840 3.75955140 9.13458420 3.19735545 19.70378520 12.80105920 7.48315245 16.87743600 11.58303400 7.89956895 18.12552300 15.57505440 7.57840860 7.75475940 9.83063660 4.09996710 4.72289190 10.72314200 3.43487670 10.59717900 10.90290620 5.24115435 13.15375200 9.38911500 5.03167500 11.09596680 8.52476140 7.09943535 18.49804200 11.48367140 6.95485620 19.52094630 14.52098400 6.83695905 19.44148920 8.46416020 6.86204430 17.59072530 6.40016580 5.70079755 17.18872170 7.18330020 8.36811210 8.05908390 10.16987280 2.46388890 9.10270380 10.21301740 5.00068965 5.36363700 11.14235740 1.96883955 3.73971300 11.91395040 4.05647400 18.05212350 11.72142480 5.31853545 19.28495400 10.05313660 7.20944280 19.43762460 14.24694080 5.17439160 20.90174370 15.51339520 6.94836105 11.65699050 9.67065260 5.85550860 10.00987110 9.09472380 8.34887025 13.81752720 10.96147720 5.10128775 18.13710510 7.35774400 6.98747175 18.66870930 7.75484720 9.83537370 18.22905150 5.11096000 4.87018800 5.84158440 10.07258360 5.45486280 6.50391240 11.67272140 4.88496180 7.50227280 10.89395300 2.00054550 7.49703480 7.35796640 4.91554200 8.61104970 7.50721780 3.65715195 6.88836360 7.70455120 3.31914660 3.01400160 9.36098240 2.39793435 3.23600580 8.82396640 4.12347135 4.42772400 8.32087960 2.84960190 4.77721980 11.76553220 1.41957255 2.84413380 11.61379380 4.36066980 11.07903480 11.31972480 3.99171930 10.51090800 11.99274440 6.11821695 13.86447030 8.38799520 5.80079895 13.21627950 9.01389940 3.66569040 10.19462610 7.55319900 6.40833270 12.27367560 7.75927140 7.59883830 9.11981070 9.44488080 8.05537155 10.38238230 9.91698600 8.93727300 14.66562660 11.31703820 4.55017650 13.83902760 11.58831920 5.87117235 19.63145130 12.78713420 8.57501040 20.77487010 12.60241040 7.25477550 18.65869440 12.41536620 4.85562525 16.65899490 11.56219220 9.01067760 16.42892610 10.69383100 7.39360665 16.30536450 12.47895480 7.48931640 18.10231560 16.55701280 7.05658455 18.16578180 15.71765020 8.68198125 17.14990620 15.11410680 7.36347600 19.73008200 14.98142880 4.57205175 20.97096360 16.05498400 7.70090850 19.71463170 8.34704280 5.31372285 20.64033750 8.06963520 7.68339780 16.21176510 5.97658580 6.20725065 17.22431580 7.34931340 4.51617795 16.05942900 8.07392280 8.90273505 16.93206390 5.71362440 8.85793815 18.37117230 8.61897660 10.11609045 19.07739630 7.20504020 10.21367940 19.04361720 5.32977100 4.31920065 18.55034670 4.22975800 5.53568325 -------------------------------------------------------------------------------------------------------- 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 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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 1428 (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) : 0.1446991E+04 (-0.4414979E+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 = 13829.68599392 -Hartree energ DENC = -19352.71394869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.10792380 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02319557 eigenvalues EBANDS = -1098.96249908 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1446.99061770 eV energy without entropy = 1446.96742213 energy(sigma->0) = 1446.98288584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1220169E+04 (-0.1142296E+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 = 13829.68599392 -Hartree energ DENC = -19352.71394869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.10792380 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02660065 eigenvalues EBANDS = -2319.13533521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 226.82118665 eV energy without entropy = 226.79458600 energy(sigma->0) = 226.81231977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5847860E+03 (-0.5809002E+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 = 13829.68599392 -Hartree energ DENC = -19352.71394869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.10792380 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03467608 eigenvalues EBANDS = -2903.92943628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.96483899 eV energy without entropy = -357.99951507 energy(sigma->0) = -357.97639768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7018141E+02 (-0.6985741E+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 = 13829.68599392 -Hartree energ DENC = -19352.71394869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.10792380 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01424617 eigenvalues EBANDS = -2974.09041785 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.14625047 eV energy without entropy = -428.16049663 energy(sigma->0) = -428.15099919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1615874E+01 (-0.1612417E+01) number of electron 183.9999927 magnetization augmentation part 8.2910312 magnetization Broyden mixing: rms(total) = 0.42952E+01 rms(broyden)= 0.42927E+01 rms(prec ) = 0.44597E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -19352.71394869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.10792380 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01423750 eigenvalues EBANDS = -2975.70628366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.76212495 eV energy without entropy = -429.77636245 energy(sigma->0) = -429.76687078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4743501E+02 (-0.1521729E+02) number of electron 183.9999933 magnetization augmentation part 6.3200613 magnetization Broyden mixing: rms(total) = 0.20936E+01 rms(broyden)= 0.20927E+01 rms(prec ) = 0.21310E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1270 1.1270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -19782.86604215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.55865200 PAW double counting = 10065.43374005 -9919.90592590 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2518.48683617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32711685 eV energy without entropy = -382.33871266 energy(sigma->0) = -382.33098212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3345678E+01 (-0.1306732E+01) number of electron 183.9999932 magnetization augmentation part 6.0468910 magnetization Broyden mixing: rms(total) = 0.10617E+01 rms(broyden)= 0.10614E+01 rms(prec ) = 0.10867E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2819 1.2819 1.2819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -19916.09474220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.26622018 PAW double counting = 14792.22699130 -14647.33009822 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2388.98910521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.98143884 eV energy without entropy = -378.99303465 energy(sigma->0) = -378.98530411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1507960E+01 (-0.1983744E+00) number of electron 183.9999932 magnetization augmentation part 6.1374545 magnetization Broyden mixing: rms(total) = 0.41970E+00 rms(broyden)= 0.41967E+00 rms(prec ) = 0.43838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4809 2.2900 1.0764 1.0764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -19989.40555804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.30240529 PAW double counting = 17031.86210680 -16887.18918801 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2317.98254047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.47347911 eV energy without entropy = -377.48507492 energy(sigma->0) = -377.47734438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5671563E+00 (-0.6048679E-01) number of electron 183.9999932 magnetization augmentation part 6.1013319 magnetization Broyden mixing: rms(total) = 0.88866E-01 rms(broyden)= 0.88808E-01 rms(prec ) = 0.10897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4251 2.2680 1.0423 1.0423 1.3480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -20073.68187640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.56586847 PAW double counting = 18699.76726936 -18555.39261711 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2237.10426243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.90632280 eV energy without entropy = -376.91791861 energy(sigma->0) = -376.91018807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5337429E-01 (-0.8759766E-02) number of electron 183.9999932 magnetization augmentation part 6.0913839 magnetization Broyden mixing: rms(total) = 0.62476E-01 rms(broyden)= 0.62461E-01 rms(prec ) = 0.78983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4547 0.9278 1.1115 1.1115 2.0615 2.0615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -20096.15749851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.07345615 PAW double counting = 18731.74614521 -18587.30530154 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2215.14904515 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.85294851 eV energy without entropy = -376.86454433 energy(sigma->0) = -376.85681378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3320854E-01 (-0.1922394E-02) number of electron 183.9999932 magnetization augmentation part 6.0930554 magnetization Broyden mixing: rms(total) = 0.29607E-01 rms(broyden)= 0.29602E-01 rms(prec ) = 0.45884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5304 2.5202 2.5202 1.0813 1.0813 0.9478 1.0314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -20117.96140281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.42649578 PAW double counting = 18710.53189984 -18566.00091288 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2193.75511523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.81973997 eV energy without entropy = -376.83133579 energy(sigma->0) = -376.82360525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1447180E-01 (-0.1471522E-02) number of electron 183.9999932 magnetization augmentation part 6.0899745 magnetization Broyden mixing: rms(total) = 0.19148E-01 rms(broyden)= 0.19144E-01 rms(prec ) = 0.30605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5704 3.0797 2.4874 0.9861 1.1599 1.1599 1.0600 1.0600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -20139.28628594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.80923042 PAW double counting = 18702.43980789 -18557.86651566 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2172.84080021 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.80526817 eV energy without entropy = -376.81686399 energy(sigma->0) = -376.80913345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5246803E-02 (-0.1385259E-02) number of electron 183.9999932 magnetization augmentation part 6.0865647 magnetization Broyden mixing: rms(total) = 0.13564E-01 rms(broyden)= 0.13557E-01 rms(prec ) = 0.20758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5425 3.2401 2.4937 1.3260 1.3260 0.9675 0.9675 1.0098 1.0098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -20154.38664968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99759836 PAW double counting = 18682.85023919 -18538.26264085 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2157.94835734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.81051498 eV energy without entropy = -376.82211081 energy(sigma->0) = -376.81438025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1294676E-01 (-0.4292978E-03) number of electron 183.9999932 magnetization augmentation part 6.0855367 magnetization Broyden mixing: rms(total) = 0.96276E-02 rms(broyden)= 0.96230E-02 rms(prec ) = 0.14362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6539 3.8848 2.4235 2.1507 1.1079 1.1079 1.1333 1.1333 0.9402 1.0039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -20163.55542012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.05807140 PAW double counting = 18669.41381105 -18524.82134224 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2148.85787718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.82346174 eV energy without entropy = -376.83505758 energy(sigma->0) = -376.82732702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1144647E-01 (-0.2953110E-03) number of electron 183.9999932 magnetization augmentation part 6.0855916 magnetization Broyden mixing: rms(total) = 0.47811E-02 rms(broyden)= 0.47781E-02 rms(prec ) = 0.77030E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7908 5.5166 2.6572 2.3988 1.0430 1.0430 1.1914 1.0711 1.0711 0.9581 0.9581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -20172.29675752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11792665 PAW double counting = 18664.29767749 -18519.69919021 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -2140.19386000 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.83490820 eV energy without entropy = -376.84650408 energy(sigma->0) = -376.83877350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.7968620E-02 (-0.1282071E-03) number of electron 183.9999932 magnetization augmentation part 6.0858134 magnetization Broyden mixing: rms(total) = 0.43635E-02 rms(broyden)= 0.43621E-02 rms(prec ) = 0.57132E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7759 5.8384 2.7076 2.4446 1.1070 1.1070 1.2550 1.0800 1.0800 1.0547 1.0547 0.8064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -20177.03268776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13390342 PAW double counting = 18659.25113476 -18514.64915160 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -2135.48537105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.84287682 eV energy without entropy = -376.85447273 energy(sigma->0) = -376.84674212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8310323E-02 (-0.7690509E-04) number of electron 183.9999932 magnetization augmentation part 6.0855325 magnetization Broyden mixing: rms(total) = 0.35307E-02 rms(broyden)= 0.35290E-02 rms(prec ) = 0.43847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8329 6.2557 2.9756 2.4065 1.5999 1.5610 1.0558 1.0558 1.0481 1.0481 1.1141 0.9368 0.9368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -20178.31036937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12780079 PAW double counting = 18665.41918184 -18520.81788545 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -2134.20921038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.85118715 eV energy without entropy = -376.86278306 energy(sigma->0) = -376.85505245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7545811E-02 (-0.4602832E-04) number of electron 183.9999932 magnetization augmentation part 6.0852177 magnetization Broyden mixing: rms(total) = 0.19494E-02 rms(broyden)= 0.19491E-02 rms(prec ) = 0.24569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9189 7.2132 3.5230 2.4329 2.4329 1.0471 1.0471 1.0432 1.0432 1.1636 1.1636 0.9365 0.9500 0.9500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -20179.40342548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11947832 PAW double counting = 18671.88562486 -18527.28433461 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -2133.11537149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.85873296 eV energy without entropy = -376.87032888 energy(sigma->0) = -376.86259826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3078171E-02 (-0.1852944E-04) number of electron 183.9999932 magnetization augmentation part 6.0853621 magnetization Broyden mixing: rms(total) = 0.11823E-02 rms(broyden)= 0.11817E-02 rms(prec ) = 0.15147E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9041 7.4016 3.8175 2.4284 2.4284 1.0603 1.0603 1.1563 1.1563 1.1813 1.0701 1.0701 0.8764 0.9752 0.9752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -20179.88760625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11352529 PAW double counting = 18672.86191065 -18528.25939677 entropy T*S EENTRO = 0.01159593 eigenvalues EBANDS = -2132.62953948 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.86181113 eV energy without entropy = -376.87340706 energy(sigma->0) = -376.86567644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1418781E-02 (-0.5266975E-05) number of electron 183.9999932 magnetization augmentation part 6.0853530 magnetization Broyden mixing: rms(total) = 0.74326E-03 rms(broyden)= 0.74294E-03 rms(prec ) = 0.10033E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9260 7.7310 4.0460 2.4975 2.4975 1.0499 1.0499 1.4375 1.4375 1.1188 1.1188 1.0852 1.0852 0.9225 0.9065 0.9065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -20179.96632784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11065874 PAW double counting = 18672.36512376 -18527.76256880 entropy T*S EENTRO = 0.01159593 eigenvalues EBANDS = -2132.54941121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.86322991 eV energy without entropy = -376.87482584 energy(sigma->0) = -376.86709522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.1108998E-02 (-0.3686776E-05) number of electron 183.9999932 magnetization augmentation part 6.0853301 magnetization Broyden mixing: rms(total) = 0.45902E-03 rms(broyden)= 0.45889E-03 rms(prec ) = 0.63292E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9975 8.2333 4.8346 2.6222 2.6222 2.0588 1.0403 1.0403 1.1344 1.1344 1.0587 1.0587 1.2258 1.1263 0.9476 0.9476 0.8754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -20180.06111946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10933523 PAW double counting = 18671.33405002 -18526.73146762 entropy T*S EENTRO = 0.01159593 eigenvalues EBANDS = -2132.45443253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.86433891 eV energy without entropy = -376.87593484 energy(sigma->0) = -376.86820422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6507176E-03 (-0.2758860E-05) number of electron 183.9999932 magnetization augmentation part 6.0853026 magnetization Broyden mixing: rms(total) = 0.26836E-03 rms(broyden)= 0.26824E-03 rms(prec ) = 0.37094E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0198 8.3337 5.2469 2.9173 2.5818 2.1274 1.0537 1.0537 1.3800 1.3800 1.1219 1.1219 1.0679 1.0679 1.1152 0.9191 0.9239 0.9239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -20180.14908393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10924727 PAW double counting = 18671.22088835 -18526.61841939 entropy T*S EENTRO = 0.01159593 eigenvalues EBANDS = -2132.36691737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.86498962 eV energy without entropy = -376.87658556 energy(sigma->0) = -376.86885493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2594657E-03 (-0.7623542E-06) number of electron 183.9999932 magnetization augmentation part 6.0853252 magnetization Broyden mixing: rms(total) = 0.26491E-03 rms(broyden)= 0.26484E-03 rms(prec ) = 0.31229E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0253 8.6049 5.5129 3.1565 2.5242 2.1953 1.0456 1.0456 1.5480 1.1532 1.1532 1.3187 1.3187 1.0693 1.0693 0.9626 0.9626 0.9072 0.9072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -20180.17276908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10899878 PAW double counting = 18670.92446115 -18526.32192429 entropy T*S EENTRO = 0.01159593 eigenvalues EBANDS = -2132.34331108 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.86524909 eV energy without entropy = -376.87684502 energy(sigma->0) = -376.86911440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1054877E-03 (-0.3946549E-06) number of electron 183.9999932 magnetization augmentation part 6.0853403 magnetization Broyden mixing: rms(total) = 0.21674E-03 rms(broyden)= 0.21668E-03 rms(prec ) = 0.24472E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0158 8.4806 5.7892 3.2803 2.4367 2.4367 1.9017 1.0613 1.0613 1.3186 1.3186 1.0876 1.0876 1.2099 1.0774 1.0774 0.9192 0.9192 0.9478 0.8900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -20180.18352036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10879569 PAW double counting = 18670.92858114 -18526.32605095 entropy T*S EENTRO = 0.01159593 eigenvalues EBANDS = -2132.33245555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.86535458 eV energy without entropy = -376.87695051 energy(sigma->0) = -376.86921989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5103836E-04 (-0.2604843E-06) number of electron 183.9999932 magnetization augmentation part 6.0853163 magnetization Broyden mixing: rms(total) = 0.12727E-03 rms(broyden)= 0.12720E-03 rms(prec ) = 0.14845E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0190 8.4985 6.1089 3.4575 2.6273 2.3823 1.9017 1.3733 1.3733 1.0571 1.0571 1.1571 1.1571 1.2711 1.0961 1.0961 1.0000 1.0000 0.9176 0.9243 0.9243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -20180.19207853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10896290 PAW double counting = 18670.99776699 -18526.39534240 entropy T*S EENTRO = 0.01159593 eigenvalues EBANDS = -2132.32401002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.86540562 eV energy without entropy = -376.87700155 energy(sigma->0) = -376.86927093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2918710E-04 (-0.1317250E-06) number of electron 183.9999932 magnetization augmentation part 6.0853072 magnetization Broyden mixing: rms(total) = 0.10218E-03 rms(broyden)= 0.10214E-03 rms(prec ) = 0.11574E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0439 8.6710 6.3615 4.0486 2.5845 2.5845 1.9720 1.5077 1.2701 1.2701 1.0691 1.0691 1.1439 1.1439 1.3463 1.0624 1.0624 1.0400 0.9716 0.9195 0.9195 0.9039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -20180.20082758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10894364 PAW double counting = 18670.91204460 -18526.30966433 entropy T*S EENTRO = 0.01159593 eigenvalues EBANDS = -2132.31522657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.86543480 eV energy without entropy = -376.87703073 energy(sigma->0) = -376.86930011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2002918E-04 (-0.8701427E-07) number of electron 183.9999932 magnetization augmentation part 6.0853041 magnetization Broyden mixing: rms(total) = 0.80757E-04 rms(broyden)= 0.80739E-04 rms(prec ) = 0.88471E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0439 8.6926 6.6793 4.2923 2.7755 2.4747 2.1875 1.3826 1.3826 1.0595 1.0595 1.1640 1.1640 1.3587 1.3587 1.1007 1.1007 1.0234 1.0234 0.9167 0.9167 0.9261 0.9261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -20180.21259128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10905812 PAW double counting = 18670.90797893 -18526.30558400 entropy T*S EENTRO = 0.01159593 eigenvalues EBANDS = -2132.30361204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.86545483 eV energy without entropy = -376.87705076 energy(sigma->0) = -376.86932014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7288099E-05 (-0.3776842E-07) number of electron 183.9999932 magnetization augmentation part 6.0853041 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13829.68599392 -Hartree energ DENC = -20180.21289511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10897791 PAW double counting = 18670.93560087 -18526.33317133 entropy T*S EENTRO = 0.01159593 eigenvalues EBANDS = -2132.30326991 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.86546212 eV energy without entropy = -376.87705805 energy(sigma->0) = -376.86932743 -------------------------------------------------------------------------------------------------------- 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 -57.5854 2 -57.1376 3 -57.9986 4 -57.7156 5 -57.9484 6 -58.0305 7 -93.0149 8 -93.4343 9 -92.9062 10 -92.6299 11 -92.8628 12 -93.5167 13 -93.6403 14 -93.4777 15 -93.2156 16 -93.8758 17 -79.0336 18 -79.5695 19 -80.3521 20 -80.2524 21 -79.5170 22 -80.1734 23 -80.3894 24 -80.0933 25 -71.9101 26 -72.4161 27 -72.0331 28 -72.9292 29 -71.5212 30 -73.1530 31 -41.8632 32 -41.7260 33 -42.8109 34 -40.9304 35 -40.8948 36 -41.0175 37 -41.7021 38 -41.7227 39 -41.6465 40 -44.2366 41 -44.4419 42 -40.0905 43 -40.4440 44 -39.8057 45 -40.2481 46 -39.3283 47 -40.0527 48 -43.2324 49 -42.4737 50 -42.1750 51 -43.0644 52 -41.9088 53 -41.7144 54 -43.0890 55 -41.4736 56 -41.5709 57 -41.3126 58 -41.6589 59 -41.7557 60 -41.6902 61 -44.4283 62 -45.0856 63 -39.5549 64 -39.7410 65 -39.9732 66 -39.3612 67 -40.6858 68 -40.1727 69 -42.9206 70 -47.8947 71 -43.8066 72 -42.7275 E-fermi : -4.3335 XC(G=0): -1.0433 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.8854 2.00000 2 -24.8204 2.00000 3 -24.3648 2.00000 4 -24.3229 2.00000 5 -24.2996 2.00000 6 -23.6552 2.00000 7 -23.4759 2.00000 8 -22.9981 2.00000 9 -21.3232 2.00000 10 -20.8364 2.00000 11 -20.5169 2.00000 12 -20.2715 2.00000 13 -20.1333 2.00000 14 -19.4148 2.00000 15 -17.3051 2.00000 16 -17.1865 2.00000 17 -16.8162 2.00000 18 -16.6766 2.00000 19 -16.5007 2.00000 20 -16.1490 2.00000 21 -13.9398 2.00000 22 -13.5022 2.00000 23 -13.3676 2.00000 24 -13.1494 2.00000 25 -13.1108 2.00000 26 -12.8340 2.00000 27 -12.6905 2.00000 28 -12.3756 2.00000 29 -12.3134 2.00000 30 -12.2431 2.00000 31 -12.1650 2.00000 32 -11.6556 2.00000 33 -11.5019 2.00000 34 -11.4908 2.00000 35 -10.9100 2.00000 36 -10.8576 2.00000 37 -10.5891 2.00000 38 -10.5606 2.00000 39 -10.2954 2.00000 40 -10.1851 2.00000 41 -10.1374 2.00000 42 -9.9932 2.00000 43 -9.9819 2.00000 44 -9.8352 2.00000 45 -9.8011 2.00000 46 -9.7223 2.00000 47 -9.5992 2.00000 48 -9.5269 2.00000 49 -9.4748 2.00000 50 -9.4317 2.00000 51 -9.2907 2.00000 52 -9.2664 2.00000 53 -9.1881 2.00000 54 -9.0307 2.00000 55 -8.8561 2.00000 56 -8.8327 2.00000 57 -8.7592 2.00000 58 -8.7283 2.00000 59 -8.6209 2.00000 60 -8.5246 2.00000 61 -8.4670 2.00000 62 -8.3406 2.00000 63 -8.2856 2.00000 64 -8.1992 2.00000 65 -8.0801 2.00000 66 -7.9213 2.00000 67 -7.8272 2.00000 68 -7.8161 2.00000 69 -7.7751 2.00000 70 -7.6695 2.00000 71 -7.5404 2.00000 72 -7.4340 2.00000 73 -7.3656 2.00000 74 -7.2589 2.00000 75 -7.2361 2.00000 76 -7.1410 2.00000 77 -7.0274 2.00000 78 -6.8545 2.00000 79 -6.8052 2.00000 80 -6.7045 2.00000 81 -6.7021 2.00000 82 -6.6722 2.00000 83 -6.6043 2.00000 84 -6.4673 2.00000 85 -6.2543 2.00000 86 -6.2211 2.00000 87 -6.1904 2.00000 88 -5.9291 2.00000 89 -5.8856 2.00000 90 -5.5421 2.00000 91 -5.1407 2.00000 92 -4.5019 2.00000 93 -1.0122 -0.00000 94 -0.8361 -0.00000 95 -0.7635 -0.00000 96 -0.7023 -0.00000 97 -0.4340 -0.00000 98 -0.2371 -0.00000 99 -0.1476 -0.00000 100 -0.1272 -0.00000 101 -0.0645 -0.00000 102 0.1230 -0.00000 103 0.1571 -0.00000 104 0.1779 -0.00000 105 0.1924 -0.00000 106 0.2683 -0.00000 107 0.3764 -0.00000 108 0.4354 -0.00000 109 0.4640 -0.00000 110 0.5191 -0.00000 111 0.5599 -0.00000 112 0.5835 -0.00000 113 0.5968 -0.00000 114 0.6200 -0.00000 115 0.6577 -0.00000 116 0.7084 -0.00000 117 0.7228 -0.00000 118 0.7436 -0.00000 119 0.7584 -0.00000 120 0.7674 -0.00000 121 0.8192 -0.00000 122 0.8631 -0.00000 123 0.8877 -0.00000 124 0.9186 -0.00000 125 0.9358 -0.00000 126 0.9990 0.00000 127 1.0316 0.00000 128 1.0660 0.00000 129 1.0762 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 10.181 13.538 0.001 0.004 0.000 -0.002 -0.012 -0.001 13.538 18.002 0.001 0.005 0.001 -0.003 -0.016 -0.001 0.001 0.001 -4.316 0.003 -0.004 8.445 -0.005 0.007 0.004 0.005 0.003 -4.312 0.000 -0.005 8.437 -0.001 0.000 0.001 -0.004 0.000 -4.311 0.007 -0.001 8.435 -0.002 -0.003 8.445 -0.005 0.007 -18.658 0.008 -0.013 -0.012 -0.016 -0.005 8.437 -0.001 0.008 -18.642 0.001 -0.001 -0.001 0.007 -0.001 8.435 -0.013 0.001 -18.639 total augmentation occupancy for first ion, spin component: 1 7.400 -3.160 0.032 0.201 0.011 0.003 0.032 0.003 -3.160 1.378 -0.026 -0.166 -0.018 -0.002 -0.018 -0.002 0.032 -0.026 1.605 -0.008 -0.004 0.140 -0.006 0.008 0.201 -0.166 -0.008 1.606 0.007 -0.006 0.130 0.000 0.011 -0.018 -0.004 0.007 1.617 0.008 0.000 0.129 0.003 -0.002 0.140 -0.006 0.008 0.012 -0.001 0.001 0.032 -0.018 -0.006 0.130 0.000 -0.001 0.011 0.000 0.003 -0.002 0.008 0.000 0.129 0.001 0.000 0.011 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4879.03816 3763.20692 5187.42820 588.38018 -321.73893 1251.16270 Hartree 6920.05195 5813.89336 7446.26766 524.18175 -300.18737 1286.15398 E(xc) -722.73416 -722.87020 -722.82343 0.39777 -0.40724 -0.13934 Local -13797.08262-11547.58125-14605.69899 -1116.52597 602.91560 -2549.09984 n-local -66.22369 -57.16680 -61.85507 -3.71746 3.19742 -8.10052 augment 10.93388 9.13305 9.53294 0.16909 1.26476 0.60186 Kinetic 2750.64921 2724.40604 2724.34193 0.04489 16.56561 18.79447 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.6045271 -4.2161411 -10.0440095 -7.0697601 1.6098563 -0.6266906 in kB -2.2438542 -0.7505562 -1.7880316 -1.2585566 0.2865861 -0.1115633 external PRESSURE = -1.5941473 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.823E+02 -.499E+02 -.101E+03 -.825E+02 0.492E+02 0.970E+02 0.102E+01 0.374E+00 0.391E+01 -.789E-06 -.358E-04 0.134E-04 0.555E+02 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0.741E-05 0.109E-04 -.242E-04 0.919E+01 -.582E+02 -.594E+02 -.123E+02 0.685E+02 0.634E+02 0.282E+01 -.794E+01 -.223E+01 -.744E-05 0.112E-04 -.150E-04 -.648E+02 0.763E+02 -.703E+02 0.848E+02 -.103E+03 0.891E+02 -.799E+01 0.108E+02 -.700E+01 -.234E-05 0.183E-05 -.251E-04 -.739E+02 0.113E+02 0.596E+02 0.804E+02 -.963E+01 -.644E+02 -.596E+01 -.157E+01 0.420E+01 0.186E-04 0.303E-04 0.261E-05 -.289E+02 0.766E+02 -.243E+02 0.291E+02 -.778E+02 0.249E+02 -.125E+01 0.372E+01 -.269E+01 -.179E-05 0.251E-04 0.121E-04 ----------------------------------------------------------------------------------------------- 0.483E+02 -.750E+02 -.582E+02 0.000E+00 0.298E-12 -.394E-12 -.483E+02 0.750E+02 0.583E+02 0.967E-03 -.872E-03 -.502E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.16396 10.66199 4.59376 0.843518 -0.326177 0.069390 7.68321 7.97602 4.02475 -0.093843 -0.950331 0.324077 3.75955 9.13458 3.19736 -0.102690 0.188193 -0.013890 19.70379 12.80106 7.48315 0.596887 0.314710 0.134640 16.87744 11.58303 7.89957 -0.920806 0.328394 -0.470671 18.12552 15.57505 7.57841 -0.166175 -0.116580 -0.351833 7.75476 9.83064 4.09997 1.135162 -0.454787 -1.681503 4.72289 10.72314 3.43488 0.263682 -0.275284 0.508490 10.59718 10.90291 5.24115 -0.824403 -2.266908 -0.231742 13.15375 9.38912 5.03167 0.065924 1.354770 1.455733 11.09597 8.52476 7.09944 -0.852197 -0.244349 -0.931832 18.49804 11.48367 6.95486 0.075868 0.799762 -0.823705 19.52095 14.52098 6.83696 0.414198 1.106774 -0.225801 19.44149 8.46416 6.86204 2.035371 0.057630 -1.021388 17.59073 6.40017 5.70080 -3.459580 2.023501 -1.990282 17.18872 7.18330 8.36811 2.049420 -0.565728 5.524129 8.05908 10.16987 2.46389 -0.883699 1.560254 -0.199308 9.10270 10.21302 5.00069 -0.596094 0.496112 0.242146 5.36364 11.14236 1.96884 -1.151428 1.786762 -1.496360 3.73971 11.91395 4.05647 -1.214533 -0.221525 0.087789 18.05212 11.72142 5.31854 1.398594 0.789556 0.383085 19.28495 10.05314 7.20944 -0.902491 0.115368 0.010620 19.43762 14.24694 5.17439 0.099585 0.802252 -0.363918 20.90174 15.51340 6.94836 -0.621617 -2.031406 -1.835362 11.65699 9.67065 5.85551 -0.466152 -0.777827 0.731269 10.00987 9.09472 8.34887 2.075126 1.820500 1.390084 13.81753 10.96148 5.10129 2.586235 1.298029 -2.127400 18.13711 7.35774 6.98747 0.006599 0.328765 0.271936 18.66871 7.75485 9.83537 -14.237009 13.318901 -15.740329 18.22905 5.11096 4.87019 1.958258 -4.350893 2.241973 5.84158 10.07258 5.45486 -0.190007 0.230189 0.646461 6.50391 11.67272 4.88496 -0.495194 0.000682 0.215266 7.50227 10.89395 2.00055 0.934748 -1.541927 1.129115 7.49703 7.35797 4.91554 -0.224947 0.418857 0.389578 8.61105 7.50722 3.65715 0.084423 0.442791 -0.313595 6.88836 7.70455 3.31915 -0.075742 -0.050403 -0.222403 3.01400 9.36098 2.39793 0.199997 -0.333158 0.339580 3.23601 8.82397 4.12347 0.076210 -0.055021 -0.306711 4.42772 8.32088 2.84960 -0.283016 0.185491 0.088937 4.77722 11.76553 1.41957 1.128390 -1.177476 0.914542 2.84413 11.61379 4.36067 0.881699 0.388713 -0.375693 11.07903 11.31972 3.99172 0.648264 0.611433 -1.584702 10.51091 11.99274 6.11822 -0.279177 1.381524 1.286671 13.86447 8.38800 5.80080 0.362966 -0.788417 0.446487 13.21628 9.01390 3.66569 -0.240981 -0.426869 -1.448228 10.19463 7.55320 6.40833 0.068852 -0.149858 0.003315 12.27368 7.75927 7.59884 0.001076 0.315202 0.280986 9.11981 9.44488 8.05537 -0.981578 -0.048741 -0.611068 10.38238 9.91699 8.93727 -0.379426 -1.543095 -0.754561 14.66563 11.31704 4.55018 -1.430022 -1.115817 0.415133 13.83903 11.58832 5.87117 -0.531107 0.248120 1.360003 19.63145 12.78713 8.57501 0.062686 0.141835 0.372320 20.77487 12.60241 7.25478 -0.328709 -0.354978 -0.051034 18.65869 12.41537 4.85563 -1.194753 -1.202695 1.030596 16.65899 11.56219 9.01068 0.751175 -0.246582 -1.037635 16.42893 10.69383 7.39361 -0.527775 0.231683 0.496907 16.30536 12.47895 7.48932 0.543432 -0.836183 0.305764 18.10232 16.55701 7.05658 0.108204 -0.205102 0.345341 18.16578 15.71765 8.68198 0.198691 -0.001573 -0.466668 17.14991 15.11411 7.36348 -0.081886 -0.096946 0.035193 19.73008 14.98143 4.57205 -0.314968 -0.725686 0.725719 20.97096 16.05498 7.70091 0.168056 1.366664 1.878078 19.71463 8.34704 5.31372 -0.027790 0.060099 1.001629 20.64034 8.06964 7.68340 -0.311435 -0.102270 -0.371592 16.21177 5.97659 6.20725 0.468993 -0.146640 0.122932 17.22432 7.34931 4.51618 0.427655 -0.440505 0.705945 16.05943 8.07392 8.90274 0.419451 -0.216021 -0.918254 16.93206 5.71362 8.85794 0.011102 1.024469 -0.785932 18.37117 8.61898 10.11609 -0.319642 2.296397 1.746353 19.07740 7.20504 10.21368 12.017498 -15.994426 11.770489 19.04362 5.32977 4.31920 0.550490 0.062665 -0.589237 18.55035 4.22976 5.53568 -1.007612 2.485142 -2.086062 ----------------------------------------------------------------------------------- total drift: -0.010331 -0.005588 0.021879 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -376.8654621203 eV energy without entropy= -376.8770580508 energy(sigma->0) = -376.86932743 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.506 0.014 2.192 2 0.674 1.507 0.017 2.198 3 0.669 1.491 0.016 2.177 4 0.674 1.501 0.014 2.189 5 0.665 1.466 0.016 2.147 6 0.669 1.486 0.017 2.172 7 0.665 0.939 0.315 1.919 8 0.675 0.973 0.331 1.979 9 0.689 1.010 0.282 1.980 10 0.687 1.025 0.260 1.973 11 0.679 0.966 0.220 1.865 12 0.662 0.934 0.315 1.910 13 0.671 0.934 0.297 1.902 14 0.671 0.948 0.277 1.896 15 0.683 1.012 0.275 1.970 16 0.682 0.885 0.175 1.743 17 1.245 2.907 0.009 4.161 18 1.232 2.965 0.004 4.202 19 1.248 2.924 0.010 4.182 20 1.247 2.929 0.010 4.186 21 1.247 2.896 0.009 4.151 22 1.239 2.969 0.005 4.213 23 1.243 2.932 0.009 4.184 24 1.246 2.955 0.011 4.212 25 0.973 2.196 0.006 3.175 26 0.979 2.180 0.015 3.174 27 0.967 2.228 0.013 3.209 28 0.983 2.242 0.008 3.233 29 0.982 2.339 0.020 3.342 30 0.990 2.169 0.015 3.173 31 0.162 0.002 0.000 0.164 32 0.158 0.002 0.000 0.160 33 0.139 0.005 0.000 0.143 34 0.162 0.002 0.000 0.164 35 0.160 0.002 0.000 0.163 36 0.163 0.002 0.000 0.166 37 0.158 0.002 0.000 0.160 38 0.160 0.002 0.000 0.162 39 0.159 0.002 0.000 0.161 40 0.142 0.005 0.000 0.147 41 0.148 0.005 0.000 0.154 42 0.163 0.001 0.000 0.164 43 0.164 0.001 0.000 0.165 44 0.158 0.001 0.000 0.159 45 0.161 0.001 0.000 0.162 46 0.153 0.001 0.000 0.153 47 0.150 0.001 0.000 0.151 48 0.166 0.004 0.000 0.171 49 0.149 0.003 0.000 0.152 50 0.149 0.003 0.000 0.152 51 0.168 0.004 0.000 0.173 52 0.161 0.002 0.000 0.164 53 0.156 0.002 0.000 0.159 54 0.135 0.005 0.000 0.140 55 0.154 0.002 0.000 0.156 56 0.158 0.002 0.000 0.161 57 0.154 0.002 0.000 0.156 58 0.159 0.002 0.000 0.161 59 0.158 0.002 0.000 0.160 60 0.162 0.002 0.000 0.164 61 0.147 0.005 0.000 0.153 62 0.169 0.007 0.001 0.176 63 0.144 0.000 0.000 0.145 64 0.149 0.001 0.000 0.150 65 0.149 0.001 0.000 0.149 66 0.145 0.001 0.000 0.145 67 0.142 0.001 0.000 0.143 68 0.141 0.001 0.000 0.141 69 0.178 0.005 0.000 0.183 70 0.254 0.012 0.001 0.266 71 0.164 0.004 0.000 0.168 72 0.134 0.002 0.000 0.137 -------------------------------------------------- tot 33.22 55.52 2.99 91.73 total amount of memory used by VASP MPI-rank0 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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): 668.815 User time (sec): 607.488 System time (sec): 61.327 Elapsed time (sec): 670.093 Maximum memory used (kb): 1292816. Average memory used (kb): N/A Minor page faults: 339538 Major page faults: 0 Voluntary context switches: 11252