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 13:09:16 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 0.218 0.526 0.330- 31 1.10 32 1.10 8 1.85 7 1.87 2 0.270 0.396 0.283- 34 1.10 35 1.10 36 1.10 7 1.86 3 0.140 0.455 0.231- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.652 0.643 0.482- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.560 0.582 0.513- 57 1.09 55 1.09 56 1.11 12 1.86 6 0.593 0.775 0.481- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.271 0.489 0.288- 18 1.65 17 1.65 2 1.86 1 1.87 8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.85 3 1.87 9 0.360 0.538 0.364- 42 1.49 43 1.50 18 1.64 25 1.74 10 0.444 0.470 0.347- 44 1.49 45 1.49 25 1.74 27 1.74 11 0.376 0.420 0.489- 46 1.48 47 1.49 26 1.72 25 1.76 12 0.611 0.577 0.444- 22 1.64 21 1.66 5 1.86 4 1.88 13 0.643 0.728 0.436- 24 1.66 23 1.67 4 1.86 6 1.88 14 0.635 0.422 0.431- 64 1.48 63 1.51 22 1.63 28 1.75 15 0.568 0.322 0.361- 65 1.50 66 1.50 28 1.73 30 1.73 16 0.563 0.368 0.556- 67 1.49 68 1.50 29 1.72 28 1.79 17 0.284 0.519 0.189- 33 0.98 7 1.65 18 0.308 0.513 0.362- 9 1.64 7 1.65 19 0.196 0.562 0.156- 40 0.97 8 1.68 20 0.135 0.595 0.279- 41 0.97 8 1.67 21 0.595 0.587 0.338- 54 0.98 12 1.66 22 0.630 0.501 0.459- 14 1.63 12 1.64 23 0.638 0.715 0.326- 61 0.97 13 1.67 24 0.688 0.775 0.450- 62 0.97 13 1.66 25 0.393 0.472 0.401- 10 1.74 9 1.74 11 1.76 26 0.348 0.459 0.574- 49 1.02 48 1.02 11 1.72 27 0.454 0.555 0.330- 51 1.01 50 1.02 10 1.74 28 0.588 0.372 0.448- 15 1.73 14 1.75 16 1.79 29 0.599 0.386 0.643- 69 1.00 70 1.00 16 1.72 30 0.602 0.259 0.322- 72 1.02 71 1.02 15 1.73 31 0.207 0.498 0.389- 1 1.10 32 0.226 0.577 0.353- 1 1.10 33 0.259 0.542 0.159- 17 0.98 34 0.265 0.373 0.349- 2 1.10 35 0.302 0.377 0.256- 2 1.10 36 0.243 0.379 0.238- 2 1.10 37 0.113 0.462 0.182- 3 1.10 38 0.124 0.438 0.294- 3 1.10 39 0.162 0.415 0.208- 3 1.10 40 0.177 0.584 0.112- 19 0.97 41 0.107 0.581 0.305- 20 0.97 42 0.376 0.559 0.273- 9 1.49 43 0.363 0.596 0.426- 9 1.50 44 0.477 0.437 0.405- 10 1.49 45 0.447 0.437 0.258- 10 1.49 46 0.345 0.369 0.454- 11 1.48 47 0.417 0.388 0.528- 11 1.49 48 0.317 0.475 0.564- 26 1.02 49 0.364 0.490 0.619- 26 1.02 50 0.486 0.569 0.314- 27 1.02 51 0.442 0.586 0.377- 27 1.01 52 0.646 0.644 0.555- 4 1.10 53 0.687 0.630 0.474- 4 1.10 54 0.609 0.624 0.307- 21 0.98 55 0.565 0.586 0.585- 5 1.09 56 0.544 0.532 0.501- 5 1.11 57 0.537 0.620 0.490- 5 1.09 58 0.592 0.826 0.451- 6 1.10 59 0.595 0.782 0.553- 6 1.10 60 0.561 0.752 0.466- 6 1.10 61 0.644 0.753 0.286- 23 0.97 62 0.688 0.806 0.499- 24 0.97 63 0.645 0.417 0.333- 14 1.51 64 0.673 0.399 0.485- 14 1.48 65 0.526 0.290 0.393- 15 1.50 66 0.560 0.365 0.280- 15 1.50 67 0.526 0.416 0.565- 16 1.49 68 0.546 0.297 0.567- 16 1.50 69 0.604 0.434 0.658- 29 1.00 70 0.626 0.358 0.656- 29 1.00 71 0.627 0.270 0.277- 30 1.02 72 0.612 0.220 0.361- 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) 0.217699800 0.526248060 0.329852190 0.270149480 0.395663300 0.283101090 0.139793650 0.455039200 0.231445270 0.651746780 0.642997820 0.482486960 0.559940920 0.581619620 0.513353460 0.593075110 0.775464310 0.480522280 0.270802350 0.488714180 0.288042760 0.171069520 0.534956850 0.249650100 0.360279440 0.537958100 0.363544300 0.444338660 0.469964600 0.346732360 0.376359220 0.420024580 0.489196720 0.611272750 0.577120750 0.443936640 0.642519320 0.728259340 0.435724910 0.634782610 0.421992450 0.431422030 0.568368400 0.322484710 0.361320320 0.563394310 0.367533100 0.556264860 0.283886990 0.519149370 0.189026910 0.308349040 0.512851780 0.361598670 0.195582150 0.562330700 0.156082450 0.135311270 0.594945130 0.278549180 0.595396690 0.586805740 0.338475070 0.630101950 0.500799940 0.458570510 0.637848310 0.715420030 0.326058600 0.687919190 0.774538210 0.449568550 0.393135620 0.471573980 0.400559040 0.348394060 0.459300970 0.574494710 0.454180550 0.554637210 0.330264740 0.587727070 0.371962230 0.447659260 0.598997930 0.386029750 0.642685710 0.602494150 0.259266240 0.322002080 0.206547080 0.498011220 0.388903100 0.226278080 0.576964740 0.353435970 0.259237820 0.542195670 0.159323280 0.264824670 0.372549060 0.348717280 0.301809160 0.376514850 0.256339840 0.243476760 0.378718500 0.238127310 0.113226050 0.461513280 0.181513510 0.124212500 0.438003110 0.294021780 0.161863720 0.414641240 0.208209800 0.176894940 0.584431620 0.112445070 0.107303960 0.581270510 0.304521560 0.375960390 0.558557410 0.273376600 0.363097300 0.596181950 0.426166130 0.477484320 0.436600070 0.405441590 0.447148050 0.436532520 0.258205060 0.345094670 0.369000030 0.453721740 0.416784100 0.388079930 0.527701580 0.316632880 0.475430340 0.564344550 0.364230300 0.489574560 0.618683040 0.485899110 0.568815590 0.314116810 0.442387490 0.585934840 0.377379630 0.645517580 0.644038870 0.554986600 0.687093860 0.630261120 0.474243650 0.609159130 0.624315260 0.306785850 0.565246150 0.586461950 0.584932200 0.544398180 0.532197030 0.501156360 0.537055300 0.619962360 0.490122010 0.591859060 0.826005780 0.451265860 0.594773040 0.781912970 0.553317110 0.560752010 0.751963970 0.465793250 0.643503850 0.752823480 0.286423540 0.688034670 0.806198540 0.498691780 0.644567130 0.416603990 0.333264510 0.673320730 0.399275870 0.484889420 0.526360060 0.289802870 0.393276100 0.559788930 0.365056150 0.280455010 0.526037210 0.415970680 0.564557930 0.546077810 0.297450110 0.566650230 0.604399670 0.434182570 0.657995040 0.625821090 0.357723030 0.655906240 0.626991270 0.269934100 0.276812500 0.611610600 0.219989050 0.361395610 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) 0.21769980 0.52624806 0.32985219 0.27014948 0.39566330 0.28310109 0.13979365 0.45503920 0.23144527 0.65174678 0.64299782 0.48248696 0.55994092 0.58161962 0.51335346 0.59307511 0.77546431 0.48052228 0.27080235 0.48871418 0.28804276 0.17106952 0.53495685 0.24965010 0.36027944 0.53795810 0.36354430 0.44433866 0.46996460 0.34673236 0.37635922 0.42002458 0.48919672 0.61127275 0.57712075 0.44393664 0.64251932 0.72825934 0.43572491 0.63478261 0.42199245 0.43142203 0.56836840 0.32248471 0.36132032 0.56339431 0.36753310 0.55626486 0.28388699 0.51914937 0.18902691 0.30834904 0.51285178 0.36159867 0.19558215 0.56233070 0.15608245 0.13531127 0.59494513 0.27854918 0.59539669 0.58680574 0.33847507 0.63010195 0.50079994 0.45857051 0.63784831 0.71542003 0.32605860 0.68791919 0.77453821 0.44956855 0.39313562 0.47157398 0.40055904 0.34839406 0.45930097 0.57449471 0.45418055 0.55463721 0.33026474 0.58772707 0.37196223 0.44765926 0.59899793 0.38602975 0.64268571 0.60249415 0.25926624 0.32200208 0.20654708 0.49801122 0.38890310 0.22627808 0.57696474 0.35343597 0.25923782 0.54219567 0.15932328 0.26482467 0.37254906 0.34871728 0.30180916 0.37651485 0.25633984 0.24347676 0.37871850 0.23812731 0.11322605 0.46151328 0.18151351 0.12421250 0.43800311 0.29402178 0.16186372 0.41464124 0.20820980 0.17689494 0.58443162 0.11244507 0.10730396 0.58127051 0.30452156 0.37596039 0.55855741 0.27337660 0.36309730 0.59618195 0.42616613 0.47748432 0.43660007 0.40544159 0.44714805 0.43653252 0.25820506 0.34509467 0.36900003 0.45372174 0.41678410 0.38807993 0.52770158 0.31663288 0.47543034 0.56434455 0.36423030 0.48957456 0.61868304 0.48589911 0.56881559 0.31411681 0.44238749 0.58593484 0.37737963 0.64551758 0.64403887 0.55498660 0.68709386 0.63026112 0.47424365 0.60915913 0.62431526 0.30678585 0.56524615 0.58646195 0.58493220 0.54439818 0.53219703 0.50115636 0.53705530 0.61996236 0.49012201 0.59185906 0.82600578 0.45126586 0.59477304 0.78191297 0.55331711 0.56075201 0.75196397 0.46579325 0.64350385 0.75282348 0.28642354 0.68803467 0.80619854 0.49869178 0.64456713 0.41660399 0.33326451 0.67332073 0.39927587 0.48488942 0.52636006 0.28980287 0.39327610 0.55978893 0.36505615 0.28045501 0.52603721 0.41597068 0.56455793 0.54607781 0.29745011 0.56665023 0.60439967 0.43418257 0.65799504 0.62582109 0.35772303 0.65590624 0.62699127 0.26993410 0.27681250 0.61161060 0.21998905 0.36139561 position of ions in cartesian coordinates (Angst): 6.53099400 10.52496120 4.94778285 8.10448440 7.91326600 4.24651635 4.19380950 9.10078400 3.47167905 19.55240340 12.85995640 7.23730440 16.79822760 11.63239240 7.70030190 17.79225330 15.50928620 7.20783420 8.12407050 9.77428360 4.32064140 5.13208560 10.69913700 3.74475150 10.80838320 10.75916200 5.45316450 13.33015980 9.39929200 5.20098540 11.29077660 8.40049160 7.33795080 18.33818250 11.54241500 6.65904960 19.27557960 14.56518680 6.53587365 19.04347830 8.43984900 6.47133045 17.05105200 6.44969420 5.41980480 16.90182930 7.35066200 8.34397290 8.51660970 10.38298740 2.83540365 9.25047120 10.25703560 5.42398005 5.86746450 11.24661400 2.34123675 4.05933810 11.89890260 4.17823770 17.86190070 11.73611480 5.07712605 18.90305850 10.01599880 6.87855765 19.13544930 14.30840060 4.89087900 20.63757570 15.49076420 6.74352825 11.79406860 9.43147960 6.00838560 10.45182180 9.18601940 8.61742065 13.62541650 11.09274420 4.95397110 17.63181210 7.43924460 6.71488890 17.96993790 7.72059500 9.64028565 18.07482450 5.18532480 4.83003120 6.19641240 9.96022440 5.83354650 6.78834240 11.53929480 5.30153955 7.77713460 10.84391340 2.38984920 7.94474010 7.45098120 5.23075920 9.05427480 7.53029700 3.84509760 7.30430280 7.57437000 3.57190965 3.39678150 9.23026560 2.72270265 3.72637500 8.76006220 4.41032670 4.85591160 8.29282480 3.12314700 5.30684820 11.68863240 1.68667605 3.21911880 11.62541020 4.56782340 11.27881170 11.17114820 4.10064900 10.89291900 11.92363900 6.39249195 14.32452960 8.73200140 6.08162385 13.41444150 8.73065040 3.87307590 10.35284010 7.38000060 6.80582610 12.50352300 7.76159860 7.91552370 9.49898640 9.50860680 8.46516825 10.92690900 9.79149120 9.28024560 14.57697330 11.37631180 4.71175215 13.27162470 11.71869680 5.66069445 19.36552740 12.88077740 8.32479900 20.61281580 12.60522240 7.11365475 18.27477390 12.48630520 4.60178775 16.95738450 11.72923900 8.77398300 16.33194540 10.64394060 7.51734540 16.11165900 12.39924720 7.35183015 17.75577180 16.52011560 6.76898790 17.84319120 15.63825940 8.29975665 16.82256030 15.03927940 6.98689875 19.30511550 15.05646960 4.29635310 20.64104010 16.12397080 7.48037670 19.33701390 8.33207980 4.99896765 20.19962190 7.98551740 7.27334130 15.79080180 5.79605740 5.89914150 16.79366790 7.30112300 4.20682515 15.78111630 8.31941360 8.46836895 16.38233430 5.94900220 8.49975345 18.13199010 8.68365140 9.86992560 18.77463270 7.15446060 9.83859360 18.80973810 5.39868200 4.15218750 18.34831800 4.39978100 5.42093415 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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 2386 Maximum index for augmentation-charges 1426 (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) : 0.1449924E+04 (-0.4424492E+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 = 14793.16286378 -Hartree energ DENC = -20306.12172796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23215276 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03852331 eigenvalues EBANDS = -1107.23734256 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.92442151 eV energy without entropy = 1449.88589821 energy(sigma->0) = 1449.91158041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218904E+04 (-0.1142105E+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 = 14793.16286378 -Hartree energ DENC = -20306.12172796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23215276 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03339830 eigenvalues EBANDS = -2326.13585592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.02078315 eV energy without entropy = 230.98738485 energy(sigma->0) = 231.00965038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5951170E+03 (-0.5917265E+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 = 14793.16286378 -Hartree energ DENC = -20306.12172796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23215276 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02429509 eigenvalues EBANDS = -2921.24375590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.09622004 eV energy without entropy = -364.12051513 energy(sigma->0) = -364.10431840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6910188E+02 (-0.6883544E+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 = 14793.16286378 -Hartree energ DENC = -20306.12172796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23215276 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01677297 eigenvalues EBANDS = -2990.33811800 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.19810427 eV energy without entropy = -433.21487723 energy(sigma->0) = -433.20369525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1550086E+01 (-0.1547394E+01) number of electron 183.9999880 magnetization augmentation part 8.3016009 magnetization Broyden mixing: rms(total) = 0.42805E+01 rms(broyden)= 0.42780E+01 rms(prec ) = 0.44407E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -20306.12172796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23215276 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01672985 eigenvalues EBANDS = -2991.88816132 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.74819071 eV energy without entropy = -434.76492056 energy(sigma->0) = -434.75376733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4621640E+02 (-0.1504114E+02) number of electron 183.9999901 magnetization augmentation part 6.3991712 magnetization Broyden mixing: rms(total) = 0.20947E+01 rms(broyden)= 0.20940E+01 rms(prec ) = 0.21332E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1502 1.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -20736.12743647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.59140995 PAW double counting = 10156.57895709 -10011.11195568 entropy T*S EENTRO = 0.04458430 eigenvalues EBANDS = -2535.91192213 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.53179357 eV energy without entropy = -388.57637787 energy(sigma->0) = -388.54665500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3484416E+01 (-0.1376532E+01) number of electron 183.9999904 magnetization augmentation part 6.1101046 magnetization Broyden mixing: rms(total) = 0.10427E+01 rms(broyden)= 0.10425E+01 rms(prec ) = 0.10678E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2830 1.2830 1.2830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -20879.62787355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.80767528 PAW double counting = 15102.98910180 -14958.24892698 entropy T*S EENTRO = 0.02557546 eigenvalues EBANDS = -2396.39749866 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.04737728 eV energy without entropy = -385.07295274 energy(sigma->0) = -385.05590243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1455282E+01 (-0.2161172E+00) number of electron 183.9999903 magnetization augmentation part 6.1984877 magnetization Broyden mixing: rms(total) = 0.44292E+00 rms(broyden)= 0.44283E+00 rms(prec ) = 0.46270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4633 2.2458 1.0720 1.0720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -20953.13105049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.78298419 PAW double counting = 17334.42373064 -17189.90493776 entropy T*S EENTRO = 0.03843224 eigenvalues EBANDS = -2325.20582354 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59209535 eV energy without entropy = -383.63052759 energy(sigma->0) = -383.60490609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5453568E+00 (-0.1867497E+00) number of electron 183.9999903 magnetization augmentation part 6.1756981 magnetization Broyden mixing: rms(total) = 0.14083E+00 rms(broyden)= 0.14067E+00 rms(prec ) = 0.15971E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3072 2.2890 1.0914 0.9242 0.9242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21035.05594066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.86878614 PAW double counting = 19004.01271972 -18859.79224443 entropy T*S EENTRO = 0.02469052 eigenvalues EBANDS = -2246.50931925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04673860 eV energy without entropy = -383.07142911 energy(sigma->0) = -383.05496877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6538179E-01 (-0.4504631E-01) number of electron 183.9999903 magnetization augmentation part 6.1684761 magnetization Broyden mixing: rms(total) = 0.86375E-01 rms(broyden)= 0.86297E-01 rms(prec ) = 0.10324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2443 2.2962 1.1737 0.9508 0.9003 0.9003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21053.36143888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37660322 PAW double counting = 19106.21223714 -18961.96954689 entropy T*S EENTRO = 0.01535781 eigenvalues EBANDS = -2228.65913857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98135680 eV energy without entropy = -382.99671461 energy(sigma->0) = -382.98647607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3513402E-01 (-0.6280967E-02) number of electron 183.9999903 magnetization augmentation part 6.1633104 magnetization Broyden mixing: rms(total) = 0.64322E-01 rms(broyden)= 0.64277E-01 rms(prec ) = 0.80422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 2.2364 1.3420 0.9544 0.9544 1.0883 1.0883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21067.04398400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66603199 PAW double counting = 19132.04219664 -18987.76450050 entropy T*S EENTRO = 0.02817079 eigenvalues EBANDS = -2215.27870708 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94622278 eV energy without entropy = -382.97439357 energy(sigma->0) = -382.95561305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.1217008E-01 (-0.2145840E-01) number of electron 183.9999903 magnetization augmentation part 6.1580772 magnetization Broyden mixing: rms(total) = 0.94072E-01 rms(broyden)= 0.93916E-01 rms(prec ) = 0.10774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2309 2.1334 2.1334 1.1026 1.1026 0.7298 0.7073 0.7073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21082.88022660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92850987 PAW double counting = 19106.86772295 -18962.54189250 entropy T*S EENTRO = 0.02932672 eigenvalues EBANDS = -2199.74206253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93405270 eV energy without entropy = -382.96337942 energy(sigma->0) = -382.94382827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2645001E-01 (-0.1642749E-01) number of electron 183.9999903 magnetization augmentation part 6.1615584 magnetization Broyden mixing: rms(total) = 0.37799E-01 rms(broyden)= 0.37497E-01 rms(prec ) = 0.48933E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2430 2.3737 2.3737 1.1119 1.1119 0.8677 0.8524 0.8524 0.4005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21096.21750379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12449750 PAW double counting = 19087.67832016 -18943.30917452 entropy T*S EENTRO = 0.03952696 eigenvalues EBANDS = -2186.62783838 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90760269 eV energy without entropy = -382.94712965 energy(sigma->0) = -382.92077835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1542470E-02 (-0.1977618E-02) number of electron 183.9999903 magnetization augmentation part 6.1592130 magnetization Broyden mixing: rms(total) = 0.42914E-01 rms(broyden)= 0.42881E-01 rms(prec ) = 0.51036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 2.5738 2.5738 1.1338 1.1338 1.0255 1.0255 0.9021 0.5600 0.5600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21109.42593470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34074822 PAW double counting = 19090.96679055 -18946.57749158 entropy T*S EENTRO = 0.04059384 eigenvalues EBANDS = -2173.65533593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90606022 eV energy without entropy = -382.94665406 energy(sigma->0) = -382.91959150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1557798E-02 (-0.7067095E-03) number of electron 183.9999903 magnetization augmentation part 6.1566204 magnetization Broyden mixing: rms(total) = 0.31891E-01 rms(broyden)= 0.31889E-01 rms(prec ) = 0.38059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 3.2540 2.5183 1.2780 1.2780 0.9806 0.9806 0.8951 0.7916 0.7916 0.5096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21121.11715024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48730669 PAW double counting = 19078.00224238 -18933.59971394 entropy T*S EENTRO = 0.03999860 eigenvalues EBANDS = -2162.12487089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90761802 eV energy without entropy = -382.94761662 energy(sigma->0) = -382.92095089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7026718E-02 (-0.1764569E-02) number of electron 183.9999903 magnetization augmentation part 6.1543838 magnetization Broyden mixing: rms(total) = 0.27201E-01 rms(broyden)= 0.27027E-01 rms(prec ) = 0.31579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 3.6638 2.5408 1.3946 1.3946 1.0294 1.0294 1.1557 0.9561 0.7095 0.7095 0.4799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21131.84106551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58885323 PAW double counting = 19056.82632670 -18912.40833099 entropy T*S EENTRO = 0.03638058 eigenvalues EBANDS = -2151.52137813 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91464474 eV energy without entropy = -382.95102532 energy(sigma->0) = -382.92677160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1098453E-01 (-0.7073552E-03) number of electron 183.9999903 magnetization augmentation part 6.1554760 magnetization Broyden mixing: rms(total) = 0.83506E-02 rms(broyden)= 0.82986E-02 rms(prec ) = 0.10874E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 4.0901 2.4859 1.8124 1.1072 1.1072 1.1338 1.1338 1.0278 0.7294 0.7294 0.7774 0.4785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21139.66992872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63310839 PAW double counting = 19043.92566690 -18899.50463065 entropy T*S EENTRO = 0.03792313 eigenvalues EBANDS = -2143.75233770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92562927 eV energy without entropy = -382.96355240 energy(sigma->0) = -382.93827031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5899019E-02 (-0.1068626E-03) number of electron 183.9999903 magnetization augmentation part 6.1553126 magnetization Broyden mixing: rms(total) = 0.69167E-02 rms(broyden)= 0.69152E-02 rms(prec ) = 0.87297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4355 4.7059 2.4492 1.9228 1.2940 1.2940 1.2206 0.9957 0.9957 0.9337 0.9337 0.7191 0.7191 0.4773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21143.08552488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65550356 PAW double counting = 19045.11174342 -18900.69018156 entropy T*S EENTRO = 0.03766441 eigenvalues EBANDS = -2140.36530262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93152829 eV energy without entropy = -382.96919270 energy(sigma->0) = -382.94408309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.7930434E-02 (-0.7301583E-04) number of electron 183.9999903 magnetization augmentation part 6.1550518 magnetization Broyden mixing: rms(total) = 0.34235E-02 rms(broyden)= 0.34138E-02 rms(prec ) = 0.48125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5652 6.0588 2.8131 2.4392 1.3629 1.3629 1.2309 1.0160 1.0160 0.9476 0.9476 0.7262 0.7262 0.7888 0.4768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21146.48179552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66713660 PAW double counting = 19049.90416866 -18905.48125672 entropy T*S EENTRO = 0.03797356 eigenvalues EBANDS = -2136.99025468 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93945872 eV energy without entropy = -382.97743228 energy(sigma->0) = -382.95211657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6637396E-02 (-0.4232048E-04) number of electron 183.9999903 magnetization augmentation part 6.1548220 magnetization Broyden mixing: rms(total) = 0.47944E-02 rms(broyden)= 0.47892E-02 rms(prec ) = 0.55335E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5578 6.3155 2.8689 2.4700 1.4219 1.4219 1.0842 1.0842 1.1629 0.9045 0.9045 0.9513 0.8714 0.7138 0.7138 0.4775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21148.72453072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66852318 PAW double counting = 19053.56087628 -18909.13839405 entropy T*S EENTRO = 0.03784446 eigenvalues EBANDS = -2134.75498464 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94609612 eV energy without entropy = -382.98394058 energy(sigma->0) = -382.95871094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2986625E-02 (-0.1829973E-04) number of electron 183.9999903 magnetization augmentation part 6.1550258 magnetization Broyden mixing: rms(total) = 0.37622E-02 rms(broyden)= 0.37618E-02 rms(prec ) = 0.43520E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5811 6.7350 3.1264 2.4290 1.4490 1.4490 1.1905 1.1905 0.9639 0.9639 1.0995 0.9855 0.9855 0.7198 0.7198 0.8132 0.4772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21149.13667222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66458400 PAW double counting = 19054.62152320 -18910.19872536 entropy T*S EENTRO = 0.03776150 eigenvalues EBANDS = -2134.34212325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94908274 eV energy without entropy = -382.98684424 energy(sigma->0) = -382.96166991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2683920E-02 (-0.1321045E-04) number of electron 183.9999903 magnetization augmentation part 6.1547889 magnetization Broyden mixing: rms(total) = 0.12636E-02 rms(broyden)= 0.12508E-02 rms(prec ) = 0.16520E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6423 7.2811 3.4350 2.2921 2.2921 1.4142 1.4142 1.0409 1.0409 1.1119 1.1119 0.9212 0.9212 0.7193 0.7193 0.9125 0.8143 0.4773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21149.49552173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66047178 PAW double counting = 19056.11417331 -18911.69151898 entropy T*S EENTRO = 0.03742239 eigenvalues EBANDS = -2133.98136280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95176666 eV energy without entropy = -382.98918905 energy(sigma->0) = -382.96424079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2268906E-02 (-0.1181182E-04) number of electron 183.9999903 magnetization augmentation part 6.1548314 magnetization Broyden mixing: rms(total) = 0.11333E-02 rms(broyden)= 0.11285E-02 rms(prec ) = 0.13318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7061 7.8398 4.1553 2.4831 2.4831 1.3639 1.3639 1.1389 1.1389 1.2030 0.7207 0.7207 0.9880 0.9880 0.9644 0.9644 0.9037 0.8132 0.4773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21149.73657165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65533607 PAW double counting = 19056.34372024 -18911.92032863 entropy T*S EENTRO = 0.03725949 eigenvalues EBANDS = -2133.73802046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95403557 eV energy without entropy = -382.99129506 energy(sigma->0) = -382.96645540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1039279E-02 (-0.5293966E-05) number of electron 183.9999903 magnetization augmentation part 6.1547187 magnetization Broyden mixing: rms(total) = 0.17478E-02 rms(broyden)= 0.17462E-02 rms(prec ) = 0.19372E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7089 8.0787 4.4673 2.5358 2.5358 1.3358 1.3358 1.0946 1.0946 1.2109 1.2109 1.1822 0.7190 0.7190 0.8944 0.8944 0.9489 0.9489 0.7855 0.4772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21149.85789795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65423850 PAW double counting = 19056.98748396 -18912.56446126 entropy T*S EENTRO = 0.03711860 eigenvalues EBANDS = -2133.61612608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95507485 eV energy without entropy = -382.99219344 energy(sigma->0) = -382.96744771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4119478E-03 (-0.1304118E-05) number of electron 183.9999903 magnetization augmentation part 6.1547178 magnetization Broyden mixing: rms(total) = 0.77602E-03 rms(broyden)= 0.77461E-03 rms(prec ) = 0.87239E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7440 8.3001 4.8226 2.6106 2.6106 1.6007 1.6007 1.1312 1.1312 1.3181 1.3181 0.7194 0.7194 0.9613 0.9613 1.0557 0.9383 0.9383 0.8329 0.8329 0.4773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21149.89564784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65381415 PAW double counting = 19056.60124390 -18912.17835068 entropy T*S EENTRO = 0.03716287 eigenvalues EBANDS = -2133.57827857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95548679 eV energy without entropy = -382.99264967 energy(sigma->0) = -382.96787442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2446340E-03 (-0.1360841E-05) number of electron 183.9999903 magnetization augmentation part 6.1547545 magnetization Broyden mixing: rms(total) = 0.34583E-03 rms(broyden)= 0.34105E-03 rms(prec ) = 0.40086E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7522 8.2899 5.2900 2.7884 2.5604 1.6576 1.6576 1.2131 1.2131 1.1026 1.1026 1.1683 1.1683 1.0738 1.0738 0.4773 0.7194 0.7194 0.8960 0.8960 0.9222 0.8060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21149.91265653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65350181 PAW double counting = 19056.50622290 -18912.08331547 entropy T*S EENTRO = 0.03723298 eigenvalues EBANDS = -2133.56128649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95573143 eV energy without entropy = -382.99296441 energy(sigma->0) = -382.96814242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1319066E-03 (-0.4555607E-06) number of electron 183.9999903 magnetization augmentation part 6.1547706 magnetization Broyden mixing: rms(total) = 0.26202E-03 rms(broyden)= 0.26183E-03 rms(prec ) = 0.29949E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7557 8.4753 5.3691 2.8800 2.5874 1.6910 1.6910 1.4038 1.4038 1.1397 1.1397 1.2233 1.2233 1.0538 1.0538 0.7194 0.7194 0.9077 0.9077 0.4773 0.8779 0.8779 0.8036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21149.91623744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65337252 PAW double counting = 19056.37831126 -18911.95545151 entropy T*S EENTRO = 0.03724524 eigenvalues EBANDS = -2133.55767279 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95586333 eV energy without entropy = -382.99310858 energy(sigma->0) = -382.96827842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5194468E-04 (-0.1770475E-06) number of electron 183.9999903 magnetization augmentation part 6.1547739 magnetization Broyden mixing: rms(total) = 0.42924E-03 rms(broyden)= 0.42891E-03 rms(prec ) = 0.47863E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8015 8.5327 5.8789 3.3908 2.5533 2.1714 1.6971 1.6971 1.4306 1.2226 1.2226 1.0877 1.0877 1.1008 1.1008 0.4773 0.7193 0.7193 0.8923 0.8923 0.9363 0.9363 0.8754 0.8131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21149.92914113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65339705 PAW double counting = 19056.26495721 -18911.84212699 entropy T*S EENTRO = 0.03726273 eigenvalues EBANDS = -2133.54483352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95591528 eV energy without entropy = -382.99317801 energy(sigma->0) = -382.96833619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.6184379E-04 (-0.2686621E-06) number of electron 183.9999903 magnetization augmentation part 6.1547543 magnetization Broyden mixing: rms(total) = 0.15640E-03 rms(broyden)= 0.15563E-03 rms(prec ) = 0.17251E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7954 8.6320 6.1343 3.5322 2.6555 2.4241 1.6888 1.6888 1.2578 1.2578 1.0622 1.0622 1.2155 1.2155 0.4773 0.7193 0.7193 1.0289 1.0289 0.8925 0.8925 0.9705 0.8673 0.8673 0.7989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21149.93999366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65343333 PAW double counting = 19056.17403114 -18911.75120273 entropy T*S EENTRO = 0.03723599 eigenvalues EBANDS = -2133.53405057 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95597712 eV energy without entropy = -382.99321311 energy(sigma->0) = -382.96838912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1482298E-04 (-0.8921585E-07) number of electron 183.9999903 magnetization augmentation part 6.1547458 magnetization Broyden mixing: rms(total) = 0.12790E-03 rms(broyden)= 0.12709E-03 rms(prec ) = 0.14067E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7980 8.7139 6.2505 3.6777 2.5553 2.5553 1.6498 1.6498 1.4023 1.4023 1.1511 1.1511 1.2034 1.2034 1.1030 1.1030 0.4773 0.7193 0.7193 0.9845 0.9845 0.8645 0.8645 0.8747 0.8747 0.8152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21149.94401174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65338104 PAW double counting = 19056.22176532 -18911.79892929 entropy T*S EENTRO = 0.03722156 eigenvalues EBANDS = -2133.52998822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95599195 eV energy without entropy = -382.99321351 energy(sigma->0) = -382.96839913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1172253E-04 (-0.6743964E-07) number of electron 183.9999903 magnetization augmentation part 6.1547552 magnetization Broyden mixing: rms(total) = 0.11018E-03 rms(broyden)= 0.11013E-03 rms(prec ) = 0.11929E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8080 8.8315 6.4594 3.9463 2.5955 2.5955 1.5565 1.5565 1.7243 1.7243 1.1729 1.1729 1.0973 1.0973 0.4773 0.7193 0.7193 1.0079 1.0079 1.1336 1.1336 0.8861 0.8861 0.8948 0.8948 0.9130 0.8050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21149.94813516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65339103 PAW double counting = 19056.28410541 -18911.86124259 entropy T*S EENTRO = 0.03722625 eigenvalues EBANDS = -2133.52591798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95600367 eV energy without entropy = -382.99322992 energy(sigma->0) = -382.96841242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8095491E-05 (-0.2677646E-07) number of electron 183.9999903 magnetization augmentation part 6.1547552 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.16286378 -Hartree energ DENC = -21149.95078947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65337101 PAW double counting = 19056.28841507 -18911.86555358 entropy T*S EENTRO = 0.03722372 eigenvalues EBANDS = -2133.52324789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95601176 eV energy without entropy = -382.99323548 energy(sigma->0) = -382.96841967 -------------------------------------------------------------------------------------------------------- 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 -57.5027 2 -57.4036 3 -57.9414 4 -57.7166 5 -57.4152 6 -58.0201 7 -92.9937 8 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-.183E+01 0.552E+01 -.406E+01 -.151E-03 0.469E-03 -.293E-03 ----------------------------------------------------------------------------------------------- 0.334E+02 -.509E+02 -.306E+02 -.206E-12 -.142E-13 -.639E-13 -.334E+02 0.509E+02 0.306E+02 0.248E-02 -.728E-02 0.713E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.53099 10.52496 4.94778 -0.234851 0.039295 -0.033739 8.10448 7.91327 4.24652 -0.051409 -0.052882 -0.024107 4.19381 9.10078 3.47168 -0.027666 0.004485 -0.010151 19.55240 12.85996 7.23730 -0.333003 -0.147149 0.060202 16.79823 11.63239 7.70030 -0.011241 -0.694778 -0.343534 17.79225 15.50929 7.20783 0.003006 0.035488 -0.001923 8.12407 9.77428 4.32064 0.011830 -0.005681 0.035453 5.13209 10.69914 3.74475 -0.026647 -0.009683 -0.018000 10.80838 10.75916 5.45316 -0.091101 -0.097207 -0.118090 13.33016 9.39929 5.20099 0.103437 0.284532 0.357085 11.29078 8.40049 7.33795 -0.042303 0.088883 -0.097466 18.33818 11.54241 6.65905 -0.344085 0.230530 -0.055269 19.27558 14.56519 6.53587 -0.113154 -0.037966 0.052124 19.04348 8.43985 6.47133 -0.062392 -0.326007 -0.539786 17.05105 6.44969 5.41980 -0.247605 -0.316608 -0.763591 16.90183 7.35066 8.34397 -0.019222 -0.323108 -0.540127 8.51661 10.38299 2.83540 0.007946 0.008968 0.008349 9.25047 10.25704 5.42398 -0.108635 0.005174 0.096662 5.86746 11.24661 2.34124 0.004364 -0.046261 0.072783 4.05934 11.89890 4.17824 0.108878 0.060193 -0.090842 17.86190 11.73611 5.07713 0.232694 0.017238 0.030991 18.90306 10.01600 6.87856 0.100206 0.195968 0.109280 19.13545 14.30840 4.89088 0.041183 -0.009204 -0.086421 20.63758 15.49076 6.74353 0.144929 0.269803 0.087742 11.79407 9.43148 6.00839 0.111667 -0.065396 -0.112576 10.45182 9.18602 8.61742 -0.108457 0.030251 -0.014635 13.62542 11.09274 4.95397 0.984340 -0.216468 -0.352855 17.63181 7.43924 6.71489 0.189275 0.536654 1.107322 17.96994 7.72059 9.64029 -0.511260 -0.207595 -0.311821 18.07482 5.18532 4.83003 0.149486 -0.001587 -0.020063 6.19641 9.96022 5.83355 -0.034751 -0.007814 0.014190 6.78834 11.53929 5.30154 0.002977 -0.017861 -0.011192 7.77713 10.84391 2.38985 -0.038973 0.016892 -0.034500 7.94474 7.45098 5.23076 -0.006327 0.009607 0.033954 9.05427 7.53030 3.84510 0.026187 0.024848 -0.002510 7.30430 7.57437 3.57191 -0.022579 -0.058675 -0.019532 3.39678 9.23027 2.72270 0.001430 -0.026724 0.008877 3.72637 8.76006 4.41033 -0.004934 -0.006364 -0.031354 4.85591 8.29282 3.12315 -0.006496 0.042127 0.003788 5.30685 11.68863 1.68668 -0.050858 0.042339 -0.059323 3.21912 11.62541 4.56782 -0.165431 -0.033161 0.069501 11.27881 11.17115 4.10065 -0.257357 -0.033323 0.045376 10.89292 11.92364 6.39249 -0.013947 -0.038120 -0.007329 14.32453 8.73200 6.08162 0.117134 -0.196590 0.125916 13.41444 8.73065 3.87308 -0.153721 -0.053596 -0.090051 10.35284 7.38000 6.80583 -0.085929 -0.116798 0.002605 12.50352 7.76160 7.91552 0.089617 0.003947 -0.045019 9.49899 9.50861 8.46517 -0.015984 -0.016944 -0.000078 10.92691 9.79149 9.28025 0.080212 0.015098 0.009205 14.57697 11.37631 4.71175 -0.035550 0.079551 -0.175414 13.27162 11.71870 5.66069 -0.039034 0.317896 0.444293 19.36553 12.88078 8.32480 0.110045 0.133857 0.070642 20.61282 12.60522 7.11365 0.082123 -0.080117 -0.184141 18.27477 12.48631 4.60179 -0.019363 -0.015281 0.110785 16.95738 11.72924 8.77398 0.084445 0.063175 0.266359 16.33195 10.64394 7.51735 -0.232302 0.228553 0.158553 16.11166 12.39925 7.35183 -0.267771 0.303304 -0.027761 17.75577 16.52012 6.76899 0.056214 -0.018745 -0.028482 17.84319 15.63826 8.29976 0.048686 -0.034881 0.044245 16.82256 15.03928 6.98690 0.069867 -0.128582 -0.040749 19.30512 15.05647 4.29635 -0.009751 0.005747 0.027043 20.64104 16.12397 7.48038 0.017972 -0.045417 -0.107625 19.33701 8.33208 4.99897 0.047374 -0.012408 0.160692 20.19962 7.98552 7.27334 0.135888 -0.195189 0.103770 15.79080 5.79606 5.89914 0.098899 0.100054 0.047211 16.79367 7.30112 4.20683 0.030938 -0.087400 0.190642 15.78112 8.31941 8.46837 -0.024470 0.079538 -0.000591 16.38233 5.94900 8.49975 0.116226 0.167336 0.011922 18.13199 8.68365 9.86993 0.131262 0.578177 0.212835 18.77463 7.15446 9.83859 0.482394 -0.318589 0.126347 18.80974 5.39868 4.15219 -0.160393 -0.024805 0.159680 18.34832 4.39978 5.42093 -0.044180 0.105450 -0.065773 ----------------------------------------------------------------------------------- total drift: 0.011020 -0.021837 0.007202 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.9560117632 eV energy without entropy= -382.9932354796 energy(sigma->0) = -382.96841967 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.500 0.013 2.186 2 0.672 1.507 0.017 2.197 3 0.671 1.503 0.017 2.191 4 0.672 1.493 0.013 2.179 5 0.674 1.517 0.017 2.208 6 0.671 1.501 0.017 2.189 7 0.670 0.970 0.339 1.979 8 0.673 0.962 0.319 1.953 9 0.680 0.972 0.276 1.928 10 0.683 0.989 0.238 1.910 11 0.679 0.984 0.238 1.900 12 0.666 0.962 0.336 1.963 13 0.672 0.959 0.321 1.952 14 0.673 0.965 0.277 1.915 15 0.677 0.981 0.242 1.901 16 0.679 0.971 0.228 1.879 17 1.244 2.951 0.010 4.205 18 1.239 2.976 0.005 4.220 19 1.242 2.953 0.010 4.205 20 1.245 2.946 0.011 4.202 21 1.243 2.946 0.010 4.199 22 1.234 2.984 0.005 4.223 23 1.242 2.953 0.010 4.205 24 1.245 2.946 0.010 4.201 25 0.972 2.204 0.006 3.182 26 0.962 2.240 0.014 3.216 27 0.971 2.230 0.015 3.216 28 0.974 2.190 0.006 3.170 29 0.964 2.252 0.014 3.230 30 0.963 2.230 0.014 3.206 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.156 0.006 0.000 0.162 42 0.151 0.001 0.000 0.151 43 0.152 0.001 0.000 0.152 44 0.153 0.001 0.000 0.153 45 0.152 0.001 0.000 0.152 46 0.153 0.001 0.000 0.154 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.166 50 0.160 0.004 0.000 0.164 51 0.164 0.004 0.000 0.169 52 0.160 0.002 0.000 0.162 53 0.159 0.002 0.000 0.162 54 0.149 0.006 0.000 0.155 55 0.164 0.002 0.000 0.166 56 0.160 0.002 0.000 0.162 57 0.165 0.002 0.000 0.167 58 0.161 0.002 0.000 0.163 59 0.162 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.154 0.006 0.000 0.160 63 0.151 0.001 0.000 0.152 64 0.154 0.001 0.000 0.155 65 0.151 0.001 0.000 0.151 66 0.150 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.150 0.001 0.000 0.151 69 0.164 0.004 0.000 0.169 70 0.164 0.004 0.000 0.169 71 0.160 0.004 0.000 0.164 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.13 55.85 3.06 92.03 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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): 715.556 User time (sec): 629.900 System time (sec): 85.656 Elapsed time (sec): 715.272 Maximum memory used (kb): 1304848. Average memory used (kb): N/A Minor page faults: 371109 Major page faults: 0 Voluntary context switches: 12777