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 10:59:30 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 0.222 0.526 0.337- 31 1.10 32 1.10 8 1.84 7 1.87 2 0.274 0.395 0.290- 34 1.10 35 1.10 36 1.10 7 1.86 3 0.144 0.455 0.239- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.654 0.644 0.475- 53 1.10 52 1.11 13 1.89 12 1.92 5 0.564 0.581 0.523- 55 1.06 57 1.07 56 1.11 12 1.84 6 0.590 0.775 0.474- 59 1.10 60 1.10 58 1.11 13 1.91 7 0.274 0.488 0.295- 18 1.65 17 1.65 2 1.86 1 1.87 8 0.175 0.535 0.257- 20 1.66 19 1.67 1 1.84 3 1.87 9 0.362 0.535 0.370- 42 1.49 43 1.50 18 1.62 25 1.74 10 0.443 0.468 0.342- 44 1.46 45 1.52 27 1.71 25 1.72 11 0.380 0.418 0.495- 46 1.48 47 1.49 26 1.72 25 1.76 12 0.611 0.578 0.443- 22 1.64 21 1.66 5 1.84 4 1.92 13 0.641 0.730 0.429- 24 1.67 23 1.68 4 1.89 6 1.91 14 0.632 0.423 0.424- 64 1.49 63 1.50 22 1.63 28 1.75 15 0.564 0.323 0.353- 65 1.50 66 1.50 30 1.72 28 1.78 16 0.559 0.367 0.547- 67 1.48 68 1.50 28 1.75 29 1.76 17 0.288 0.518 0.196- 33 0.98 7 1.65 18 0.310 0.514 0.371- 9 1.62 7 1.65 19 0.200 0.562 0.164- 40 0.98 8 1.67 20 0.140 0.595 0.286- 41 0.97 8 1.66 21 0.589 0.589 0.342- 54 0.98 12 1.66 22 0.631 0.502 0.452- 14 1.63 12 1.64 23 0.633 0.718 0.319- 61 0.97 13 1.68 24 0.684 0.781 0.439- 62 0.96 13 1.67 25 0.394 0.467 0.402- 10 1.72 9 1.74 11 1.76 26 0.353 0.458 0.581- 48 1.01 49 1.02 11 1.72 27 0.446 0.552 0.319- 51 0.93 50 1.03 10 1.71 28 0.584 0.374 0.442- 14 1.75 16 1.75 15 1.78 29 0.596 0.386 0.636- 69 1.01 70 1.01 16 1.76 30 0.598 0.260 0.314- 71 1.02 72 1.02 15 1.72 31 0.211 0.497 0.396- 1 1.10 32 0.231 0.576 0.361- 1 1.10 33 0.264 0.542 0.166- 17 0.98 34 0.269 0.372 0.356- 2 1.10 35 0.306 0.376 0.264- 2 1.10 36 0.248 0.378 0.245- 2 1.10 37 0.118 0.461 0.189- 3 1.10 38 0.129 0.438 0.302- 3 1.10 39 0.167 0.414 0.216- 3 1.10 40 0.181 0.584 0.120- 19 0.98 41 0.112 0.580 0.312- 20 0.97 42 0.376 0.556 0.279- 9 1.49 43 0.368 0.593 0.432- 9 1.50 44 0.481 0.449 0.399- 10 1.46 45 0.447 0.423 0.261- 10 1.52 46 0.348 0.365 0.465- 11 1.48 47 0.420 0.387 0.534- 11 1.49 48 0.321 0.475 0.573- 26 1.01 49 0.368 0.488 0.625- 26 1.02 50 0.477 0.573 0.318- 27 1.03 51 0.428 0.587 0.341- 27 0.93 52 0.648 0.647 0.548- 4 1.11 53 0.691 0.639 0.472- 4 1.10 54 0.602 0.624 0.304- 21 0.98 55 0.574 0.597 0.587- 5 1.06 56 0.550 0.529 0.528- 5 1.11 57 0.537 0.609 0.497- 5 1.07 58 0.588 0.826 0.444- 6 1.11 59 0.590 0.783 0.547- 6 1.10 60 0.557 0.752 0.458- 6 1.10 61 0.638 0.754 0.278- 23 0.97 62 0.685 0.809 0.491- 24 0.96 63 0.640 0.416 0.326- 14 1.50 64 0.670 0.398 0.478- 14 1.49 65 0.522 0.290 0.386- 15 1.50 66 0.555 0.366 0.273- 15 1.50 67 0.523 0.417 0.560- 16 1.48 68 0.542 0.298 0.559- 16 1.50 69 0.600 0.435 0.652- 29 1.01 70 0.623 0.358 0.650- 29 1.01 71 0.622 0.271 0.269- 30 1.02 72 0.607 0.221 0.353- 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) 0.221543490 0.525799460 0.336929490 0.274465290 0.394931680 0.290279060 0.144376250 0.454507620 0.239028050 0.654039640 0.644007610 0.475350760 0.564313850 0.580623310 0.522625480 0.589554840 0.775358310 0.473855430 0.274382370 0.488052180 0.294885550 0.175212080 0.534680930 0.256949850 0.362024380 0.535082650 0.370153820 0.443284530 0.468491990 0.342019410 0.379856570 0.417820260 0.494518670 0.610971090 0.577691530 0.442619490 0.640607590 0.729512290 0.428815380 0.631536370 0.422785570 0.424058520 0.563815500 0.322779110 0.353302630 0.559325490 0.367491320 0.547367490 0.288037640 0.518001070 0.195945970 0.309794800 0.513935360 0.371316680 0.199951220 0.561980110 0.163831130 0.139711730 0.594575160 0.286271740 0.589031460 0.589452480 0.342206700 0.631110540 0.501791890 0.452025060 0.632888920 0.717833380 0.319100660 0.684280810 0.780804900 0.439229390 0.394403010 0.466932050 0.401525830 0.352874360 0.457696020 0.580809940 0.445977770 0.552243960 0.319055750 0.583993850 0.374051050 0.441772600 0.595783000 0.386165020 0.635664460 0.597751100 0.259967350 0.314234330 0.210910500 0.497333940 0.396051380 0.230963580 0.576016760 0.360847880 0.263685340 0.541552210 0.166004790 0.269150570 0.371769160 0.355905470 0.306215570 0.375955080 0.263590320 0.247871600 0.377645050 0.245112960 0.117859110 0.460712190 0.189052570 0.128846230 0.437538520 0.301628750 0.166584250 0.414259620 0.216035700 0.180965220 0.583908410 0.119662770 0.111525510 0.580459160 0.312261320 0.375805890 0.556103400 0.279099900 0.368219220 0.593447950 0.432038200 0.480557290 0.448796530 0.399371970 0.446554810 0.423001690 0.260797160 0.348474170 0.365150190 0.465191690 0.420447390 0.387279970 0.534460840 0.321327550 0.474676000 0.572568780 0.368481070 0.487985160 0.625497250 0.477279960 0.573316290 0.317974080 0.428241870 0.587015280 0.340872300 0.647806810 0.647342680 0.548022150 0.690592400 0.638972110 0.472343980 0.601650700 0.623907530 0.303733620 0.573536240 0.597238590 0.587401840 0.549794050 0.529494880 0.527727040 0.537039050 0.609057810 0.496647160 0.587811580 0.825979330 0.444429240 0.590393970 0.782661650 0.546534130 0.557097430 0.752086600 0.458498620 0.638363150 0.753911810 0.277530500 0.684503860 0.809188630 0.490648000 0.640258230 0.416380110 0.326125340 0.669619210 0.397611560 0.477844770 0.521938560 0.290228810 0.385858280 0.555269370 0.365755610 0.272948780 0.522812230 0.416550110 0.560164390 0.541952670 0.297962070 0.559442890 0.600354330 0.434599260 0.651652760 0.622888190 0.358257210 0.649515790 0.622328940 0.270543710 0.269464630 0.606800620 0.220604550 0.353498640 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) 0.22154349 0.52579946 0.33692949 0.27446529 0.39493168 0.29027906 0.14437625 0.45450762 0.23902805 0.65403964 0.64400761 0.47535076 0.56431385 0.58062331 0.52262548 0.58955484 0.77535831 0.47385543 0.27438237 0.48805218 0.29488555 0.17521208 0.53468093 0.25694985 0.36202438 0.53508265 0.37015382 0.44328453 0.46849199 0.34201941 0.37985657 0.41782026 0.49451867 0.61097109 0.57769153 0.44261949 0.64060759 0.72951229 0.42881538 0.63153637 0.42278557 0.42405852 0.56381550 0.32277911 0.35330263 0.55932549 0.36749132 0.54736749 0.28803764 0.51800107 0.19594597 0.30979480 0.51393536 0.37131668 0.19995122 0.56198011 0.16383113 0.13971173 0.59457516 0.28627174 0.58903146 0.58945248 0.34220670 0.63111054 0.50179189 0.45202506 0.63288892 0.71783338 0.31910066 0.68428081 0.78080490 0.43922939 0.39440301 0.46693205 0.40152583 0.35287436 0.45769602 0.58080994 0.44597777 0.55224396 0.31905575 0.58399385 0.37405105 0.44177260 0.59578300 0.38616502 0.63566446 0.59775110 0.25996735 0.31423433 0.21091050 0.49733394 0.39605138 0.23096358 0.57601676 0.36084788 0.26368534 0.54155221 0.16600479 0.26915057 0.37176916 0.35590547 0.30621557 0.37595508 0.26359032 0.24787160 0.37764505 0.24511296 0.11785911 0.46071219 0.18905257 0.12884623 0.43753852 0.30162875 0.16658425 0.41425962 0.21603570 0.18096522 0.58390841 0.11966277 0.11152551 0.58045916 0.31226132 0.37580589 0.55610340 0.27909990 0.36821922 0.59344795 0.43203820 0.48055729 0.44879653 0.39937197 0.44655481 0.42300169 0.26079716 0.34847417 0.36515019 0.46519169 0.42044739 0.38727997 0.53446084 0.32132755 0.47467600 0.57256878 0.36848107 0.48798516 0.62549725 0.47727996 0.57331629 0.31797408 0.42824187 0.58701528 0.34087230 0.64780681 0.64734268 0.54802215 0.69059240 0.63897211 0.47234398 0.60165070 0.62390753 0.30373362 0.57353624 0.59723859 0.58740184 0.54979405 0.52949488 0.52772704 0.53703905 0.60905781 0.49664716 0.58781158 0.82597933 0.44442924 0.59039397 0.78266165 0.54653413 0.55709743 0.75208660 0.45849862 0.63836315 0.75391181 0.27753050 0.68450386 0.80918863 0.49064800 0.64025823 0.41638011 0.32612534 0.66961921 0.39761156 0.47784477 0.52193856 0.29022881 0.38585828 0.55526937 0.36575561 0.27294878 0.52281223 0.41655011 0.56016439 0.54195267 0.29796207 0.55944289 0.60035433 0.43459926 0.65165276 0.62288819 0.35825721 0.64951579 0.62232894 0.27054371 0.26946463 0.60680062 0.22060455 0.35349864 position of ions in cartesian coordinates (Angst): 6.64630470 10.51598920 5.05394235 8.23395870 7.89863360 4.35418590 4.33128750 9.09015240 3.58542075 19.62118920 12.88015220 7.13026140 16.92941550 11.61246620 7.83938220 17.68664520 15.50716620 7.10783145 8.23147110 9.76104360 4.42328325 5.25636240 10.69361860 3.85424775 10.86073140 10.70165300 5.55230730 13.29853590 9.36983980 5.13029115 11.39569710 8.35640520 7.41778005 18.32913270 11.55383060 6.63929235 19.21822770 14.59024580 6.43223070 18.94609110 8.45571140 6.36087780 16.91446500 6.45558220 5.29953945 16.77976470 7.34982640 8.21051235 8.64112920 10.36002140 2.93918955 9.29384400 10.27870720 5.56975020 5.99853660 11.23960220 2.45746695 4.19135190 11.89150320 4.29407610 17.67094380 11.78904960 5.13310050 18.93331620 10.03583780 6.78037590 18.98666760 14.35666760 4.78650990 20.52842430 15.61609800 6.58844085 11.83209030 9.33864100 6.02288745 10.58623080 9.15392040 8.71214910 13.37933310 11.04487920 4.78583625 17.51981550 7.48102100 6.62658900 17.87349000 7.72330040 9.53496690 17.93253300 5.19934700 4.71351495 6.32731500 9.94667880 5.94077070 6.92890740 11.52033520 5.41271820 7.91056020 10.83104420 2.49007185 8.07451710 7.43538320 5.33858205 9.18646710 7.51910160 3.95385480 7.43614800 7.55290100 3.67669440 3.53577330 9.21424380 2.83578855 3.86538690 8.75077040 4.52443125 4.99752750 8.28519240 3.24053550 5.42895660 11.67816820 1.79494155 3.34576530 11.60918320 4.68391980 11.27417670 11.12206800 4.18649850 11.04657660 11.86895900 6.48057300 14.41671870 8.97593060 5.99057955 13.39664430 8.46003380 3.91195740 10.45422510 7.30300380 6.97787535 12.61342170 7.74559940 8.01691260 9.63982650 9.49352000 8.58853170 11.05443210 9.75970320 9.38245875 14.31839880 11.46632580 4.76961120 12.84725610 11.74030560 5.11308450 19.43420430 12.94685360 8.22033225 20.71777200 12.77944220 7.08515970 18.04952100 12.47815060 4.55600430 17.20608720 11.94477180 8.81102760 16.49382150 10.58989760 7.91590560 16.11117150 12.18115620 7.44970740 17.63434740 16.51958660 6.66643860 17.71181910 15.65323300 8.19801195 16.71292290 15.04173200 6.87747930 19.15089450 15.07823620 4.16295750 20.53511580 16.18377260 7.35972000 19.20774690 8.32760220 4.89188010 20.08857630 7.95223120 7.16767155 15.65815680 5.80457620 5.78787420 16.65808110 7.31511220 4.09423170 15.68436690 8.33100220 8.40246585 16.25858010 5.95924140 8.39164335 18.01062990 8.69198520 9.77479140 18.68664570 7.16514420 9.74273685 18.66986820 5.41087420 4.04196945 18.20401860 4.41209100 5.30247960 -------------------------------------------------------------------------------------------------------- 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 563023. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7991. 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 2397 Maximum index for augmentation-charges 1424 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1453537E+04 (-0.4426156E+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 = 15005.81186929 -Hartree energ DENC = -20513.87303016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.55207991 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00206463 eigenvalues EBANDS = -1108.80550726 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1453.53742859 eV energy without entropy = 1453.53536397 energy(sigma->0) = 1453.53674038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1221271E+04 (-0.1145085E+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 = 15005.81186929 -Hartree energ DENC = -20513.87303016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.55207991 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04020773 eigenvalues EBANDS = -2330.11474850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.26633046 eV energy without entropy = 232.22612273 energy(sigma->0) = 232.25292788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5960593E+03 (-0.5926409E+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 = 15005.81186929 -Hartree energ DENC = -20513.87303016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.55207991 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02942818 eigenvalues EBANDS = -2926.16326183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.79296242 eV energy without entropy = -363.82239060 energy(sigma->0) = -363.80277181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6867951E+02 (-0.6841961E+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 = 15005.81186929 -Hartree energ DENC = -20513.87303016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.55207991 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01353189 eigenvalues EBANDS = -2994.82687222 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.47246911 eV energy without entropy = -432.48600100 energy(sigma->0) = -432.47697974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1511606E+01 (-0.1509032E+01) number of electron 184.0000060 magnetization augmentation part 8.3275809 magnetization Broyden mixing: rms(total) = 0.42967E+01 rms(broyden)= 0.42942E+01 rms(prec ) = 0.44574E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -20513.87303016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.55207991 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01356332 eigenvalues EBANDS = -2996.33850948 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.98407493 eV energy without entropy = -433.99763825 energy(sigma->0) = -433.98859604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4658030E+02 (-0.1511497E+02) number of electron 184.0000056 magnetization augmentation part 6.4174657 magnetization Broyden mixing: rms(total) = 0.21085E+01 rms(broyden)= 0.21077E+01 rms(prec ) = 0.21465E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1485 1.1485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -20945.17572586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.97963857 PAW double counting = 10164.17571076 -10018.72485734 entropy T*S EENTRO = 0.05218201 eigenvalues EBANDS = -2538.76429987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.40377685 eV energy without entropy = -387.45595886 energy(sigma->0) = -387.42117085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3492068E+01 (-0.1316467E+01) number of electron 184.0000057 magnetization augmentation part 6.1258663 magnetization Broyden mixing: rms(total) = 0.10444E+01 rms(broyden)= 0.10442E+01 rms(prec ) = 0.10691E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2772 1.2772 1.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21088.32004623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.17854610 PAW double counting = 15146.13835932 -15001.41872627 entropy T*S EENTRO = 0.02286584 eigenvalues EBANDS = -2399.56628259 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.91170893 eV energy without entropy = -383.93457477 energy(sigma->0) = -383.91933088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1440841E+01 (-0.1794657E+00) number of electron 184.0000057 magnetization augmentation part 6.2144276 magnetization Broyden mixing: rms(total) = 0.43366E+00 rms(broyden)= 0.43362E+00 rms(prec ) = 0.45221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4949 2.3161 1.0844 1.0844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21161.78379469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.13604460 PAW double counting = 17340.88773522 -17196.39618983 entropy T*S EENTRO = 0.04682381 eigenvalues EBANDS = -2328.41506157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.47086757 eV energy without entropy = -382.51769139 energy(sigma->0) = -382.48647551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5656205E+00 (-0.7719205E-01) number of electron 184.0000055 magnetization augmentation part 6.1797719 magnetization Broyden mixing: rms(total) = 0.14497E+00 rms(broyden)= 0.14474E+00 rms(prec ) = 0.16467E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2854 2.2884 1.0523 1.0523 0.7488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21249.45737736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51570146 PAW double counting = 19099.47211252 -18955.30415357 entropy T*S EENTRO = 0.04782745 eigenvalues EBANDS = -2244.23293249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.90524710 eV energy without entropy = -381.95307455 energy(sigma->0) = -381.92118958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.4319654E-01 (-0.4398527E-01) number of electron 184.0000056 magnetization augmentation part 6.1808716 magnetization Broyden mixing: rms(total) = 0.79885E-01 rms(broyden)= 0.79641E-01 rms(prec ) = 0.97282E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2434 2.2595 1.3563 1.0360 1.0360 0.5294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21260.82098003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71881152 PAW double counting = 19091.90478651 -18947.69540125 entropy T*S EENTRO = 0.04281598 eigenvalues EBANDS = -2233.06565818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.86205056 eV energy without entropy = -381.90486654 energy(sigma->0) = -381.87632255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3342935E-01 (-0.4508882E-02) number of electron 184.0000056 magnetization augmentation part 6.1769856 magnetization Broyden mixing: rms(total) = 0.62067E-01 rms(broyden)= 0.62020E-01 rms(prec ) = 0.78165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2800 2.0561 2.0561 1.0642 1.0642 0.7197 0.7197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21278.08227342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06488878 PAW double counting = 19116.30165366 -18972.03807626 entropy T*S EENTRO = 0.04649491 eigenvalues EBANDS = -2216.17488377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.82862121 eV energy without entropy = -381.87511612 energy(sigma->0) = -381.84411951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.3103595E-01 (-0.2589812E-02) number of electron 184.0000056 magnetization augmentation part 6.1732567 magnetization Broyden mixing: rms(total) = 0.53292E-01 rms(broyden)= 0.53135E-01 rms(prec ) = 0.65769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2052 2.2036 2.2036 1.0788 1.0788 0.7310 0.7310 0.4098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21297.55681352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41246877 PAW double counting = 19109.58540372 -18965.27118707 entropy T*S EENTRO = 0.05251083 eigenvalues EBANDS = -2197.07354286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.79758526 eV energy without entropy = -381.85009608 energy(sigma->0) = -381.81508887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1071587E-01 (-0.1291239E-02) number of electron 184.0000056 magnetization augmentation part 6.1726173 magnetization Broyden mixing: rms(total) = 0.27086E-01 rms(broyden)= 0.27010E-01 rms(prec ) = 0.40481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 2.6022 2.6022 1.1112 1.1112 0.8790 0.7691 0.5265 0.5265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21306.48192421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55319135 PAW double counting = 19105.19979498 -18960.86567069 entropy T*S EENTRO = 0.05456141 eigenvalues EBANDS = -2188.30039711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78686939 eV energy without entropy = -381.84143080 energy(sigma->0) = -381.80505653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1362192E-02 (-0.3329206E-02) number of electron 184.0000055 magnetization augmentation part 6.1695551 magnetization Broyden mixing: rms(total) = 0.67189E-01 rms(broyden)= 0.66994E-01 rms(prec ) = 0.75883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2162 2.8062 2.5331 1.1368 1.1368 1.0457 0.7133 0.7133 0.4302 0.4302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21323.97893359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80253046 PAW double counting = 19089.62100897 -18945.25009656 entropy T*S EENTRO = 0.04893852 eigenvalues EBANDS = -2171.08252989 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78550720 eV energy without entropy = -381.83444571 energy(sigma->0) = -381.80182004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1570325E-02 (-0.5830932E-02) number of electron 184.0000056 magnetization augmentation part 6.1721671 magnetization Broyden mixing: rms(total) = 0.36046E-01 rms(broyden)= 0.35541E-01 rms(prec ) = 0.42644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2015 3.1054 2.4832 1.1351 1.1351 1.1079 0.7870 0.7870 0.6521 0.4723 0.3497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21329.39622854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87001920 PAW double counting = 19092.21248077 -18947.83559808 entropy T*S EENTRO = 0.05488282 eigenvalues EBANDS = -2165.74306793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78393687 eV energy without entropy = -381.83881969 energy(sigma->0) = -381.80223114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6831891E-02 (-0.4878334E-03) number of electron 184.0000056 magnetization augmentation part 6.1716596 magnetization Broyden mixing: rms(total) = 0.32826E-01 rms(broyden)= 0.32811E-01 rms(prec ) = 0.38225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2613 3.5976 2.4998 1.5091 1.1430 1.1430 1.0159 0.8017 0.6737 0.6737 0.4083 0.4083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21337.35554387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94486920 PAW double counting = 19081.47070829 -18937.08840051 entropy T*S EENTRO = 0.05518823 eigenvalues EBANDS = -2157.87116498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.79076876 eV energy without entropy = -381.84595699 energy(sigma->0) = -381.80916484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8046128E-02 (-0.4240635E-03) number of electron 184.0000056 magnetization augmentation part 6.1689908 magnetization Broyden mixing: rms(total) = 0.96800E-02 rms(broyden)= 0.94973E-02 rms(prec ) = 0.13028E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3918 4.7142 2.5976 2.1511 1.2541 1.0353 1.0353 0.8669 0.8669 0.6840 0.6840 0.4058 0.4058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21346.57248841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.01667064 PAW double counting = 19064.98230653 -18920.59574702 entropy T*S EENTRO = 0.05216035 eigenvalues EBANDS = -2148.73529187 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.79881489 eV energy without entropy = -381.85097524 energy(sigma->0) = -381.81620167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1269910E-01 (-0.6342465E-03) number of electron 184.0000055 magnetization augmentation part 6.1673687 magnetization Broyden mixing: rms(total) = 0.35668E-01 rms(broyden)= 0.35526E-01 rms(prec ) = 0.39501E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 5.3099 2.6044 2.4004 1.2856 1.0050 1.0050 1.0395 1.0395 0.7065 0.7065 0.6948 0.4063 0.4063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21354.50237500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.05173481 PAW double counting = 19051.31635509 -18906.92618690 entropy T*S EENTRO = 0.04945383 eigenvalues EBANDS = -2140.85407071 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.81151399 eV energy without entropy = -381.86096782 energy(sigma->0) = -381.82799860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5485115E-02 (-0.5347434E-03) number of electron 184.0000056 magnetization augmentation part 6.1690446 magnetization Broyden mixing: rms(total) = 0.71530E-02 rms(broyden)= 0.69151E-02 rms(prec ) = 0.79932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4065 5.5446 2.6825 2.3987 1.2112 1.0615 1.0615 0.9492 0.9492 0.7157 0.7157 0.7955 0.7955 0.4050 0.4050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21356.48371601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.05254653 PAW double counting = 19056.91285288 -18912.52167194 entropy T*S EENTRO = 0.05129757 eigenvalues EBANDS = -2138.88188302 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.81699911 eV energy without entropy = -381.86829668 energy(sigma->0) = -381.83409830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3747559E-02 (-0.4457689E-04) number of electron 184.0000056 magnetization augmentation part 6.1691892 magnetization Broyden mixing: rms(total) = 0.41842E-02 rms(broyden)= 0.41651E-02 rms(prec ) = 0.51287E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4331 5.9388 2.6804 2.4552 1.2841 1.2182 1.2182 0.9984 0.9984 0.9146 0.9146 0.7089 0.7089 0.6465 0.4053 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21357.27355966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.05149785 PAW double counting = 19059.61957916 -18915.22860760 entropy T*S EENTRO = 0.05134046 eigenvalues EBANDS = -2138.09457175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.82074666 eV energy without entropy = -381.87208712 energy(sigma->0) = -381.83786015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.5239607E-02 (-0.3161801E-04) number of electron 184.0000056 magnetization augmentation part 6.1693954 magnetization Broyden mixing: rms(total) = 0.27971E-02 rms(broyden)= 0.27782E-02 rms(prec ) = 0.35242E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5064 6.6410 3.1918 2.4370 1.8116 1.0002 1.0002 1.1365 1.1365 0.9609 0.9609 0.9169 0.7081 0.7081 0.6825 0.4053 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21358.18730296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.04636731 PAW double counting = 19065.07757498 -18920.68613945 entropy T*S EENTRO = 0.05144812 eigenvalues EBANDS = -2137.18150915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.82598627 eV energy without entropy = -381.87743439 energy(sigma->0) = -381.84313564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4772802E-02 (-0.2352460E-04) number of electron 184.0000056 magnetization augmentation part 6.1690421 magnetization Broyden mixing: rms(total) = 0.18616E-02 rms(broyden)= 0.18586E-02 rms(prec ) = 0.22834E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5338 7.0328 3.3322 2.2451 2.2451 1.2541 1.2541 0.9688 0.9688 1.0796 1.0796 0.7087 0.7087 0.8518 0.8518 0.6836 0.4053 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21359.06505574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.04189370 PAW double counting = 19069.20534176 -18924.81460204 entropy T*S EENTRO = 0.05140959 eigenvalues EBANDS = -2136.30332122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83075907 eV energy without entropy = -381.88216866 energy(sigma->0) = -381.84789560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2196076E-02 (-0.9984261E-05) number of electron 184.0000056 magnetization augmentation part 6.1690395 magnetization Broyden mixing: rms(total) = 0.22725E-02 rms(broyden)= 0.22701E-02 rms(prec ) = 0.26226E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5992 7.5034 4.0818 2.4174 2.4174 1.0426 1.0426 1.2068 1.2068 1.1276 1.0038 1.0038 0.7100 0.7100 0.9109 0.9109 0.6795 0.4053 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21359.31506955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03756244 PAW double counting = 19069.01871853 -18924.62737852 entropy T*S EENTRO = 0.05164485 eigenvalues EBANDS = -2136.05200779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83295515 eV energy without entropy = -381.88460000 energy(sigma->0) = -381.85017010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1784332E-02 (-0.9193906E-05) number of electron 184.0000056 magnetization augmentation part 6.1690232 magnetization Broyden mixing: rms(total) = 0.23622E-02 rms(broyden)= 0.23605E-02 rms(prec ) = 0.26298E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6091 7.8488 4.2755 2.4754 2.4754 1.2792 1.2792 1.2816 0.9841 0.9841 1.1199 1.1199 0.7102 0.7102 0.8832 0.8832 0.7262 0.7262 0.4053 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21359.49613000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03412411 PAW double counting = 19069.80208383 -18925.41097277 entropy T*S EENTRO = 0.05162585 eigenvalues EBANDS = -2135.86904538 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83473948 eV energy without entropy = -381.88636533 energy(sigma->0) = -381.85194810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5468547E-03 (-0.1763677E-05) number of electron 184.0000056 magnetization augmentation part 6.1689798 magnetization Broyden mixing: rms(total) = 0.11393E-02 rms(broyden)= 0.11356E-02 rms(prec ) = 0.12778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6388 8.0169 4.6389 2.5699 2.5699 1.5195 1.5195 1.0390 1.0390 1.2662 1.0868 1.0868 0.7097 0.7097 0.9231 0.9231 0.8308 0.8308 0.6860 0.4053 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21359.55680293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03360553 PAW double counting = 19069.17557665 -18924.78431672 entropy T*S EENTRO = 0.05149847 eigenvalues EBANDS = -2135.80842223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83528634 eV energy without entropy = -381.88678481 energy(sigma->0) = -381.85245249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.4399709E-03 (-0.2455506E-05) number of electron 184.0000056 magnetization augmentation part 6.1689406 magnetization Broyden mixing: rms(total) = 0.49642E-03 rms(broyden)= 0.48571E-03 rms(prec ) = 0.56434E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6567 8.2217 5.0239 2.7121 2.7121 1.8603 1.1850 1.1850 1.0230 1.0230 1.2087 1.2087 0.7096 0.7096 0.4053 0.4053 0.9571 0.9571 0.8811 0.8811 0.8295 0.6924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21359.58914058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03310015 PAW double counting = 19068.63489529 -18924.24359561 entropy T*S EENTRO = 0.05140850 eigenvalues EBANDS = -2135.77596894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83572631 eV energy without entropy = -381.88713481 energy(sigma->0) = -381.85286248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2107201E-03 (-0.5639927E-06) number of electron 184.0000056 magnetization augmentation part 6.1689181 magnetization Broyden mixing: rms(total) = 0.43539E-03 rms(broyden)= 0.43489E-03 rms(prec ) = 0.48579E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6746 8.4492 5.3768 2.9571 2.5868 2.0736 1.2041 1.2041 1.0061 1.0061 1.1952 1.1952 0.7097 0.7097 1.0567 1.0567 0.9539 0.9539 0.4053 0.4053 0.8238 0.8238 0.6882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21359.62562609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03334704 PAW double counting = 19068.32566490 -18923.93447304 entropy T*S EENTRO = 0.05142367 eigenvalues EBANDS = -2135.73984841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83593703 eV energy without entropy = -381.88736070 energy(sigma->0) = -381.85307825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9264128E-04 (-0.2852656E-06) number of electron 184.0000056 magnetization augmentation part 6.1689013 magnetization Broyden mixing: rms(total) = 0.51104E-03 rms(broyden)= 0.51068E-03 rms(prec ) = 0.56390E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6992 8.5540 5.7313 3.1698 2.6075 2.2144 1.2844 1.2844 1.2460 1.2460 0.9992 0.9992 1.1827 0.7097 0.7097 0.4053 0.4053 1.0531 1.0531 0.9384 0.9384 0.8309 0.8309 0.6880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21359.64457855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03342502 PAW double counting = 19068.28820588 -18923.89707411 entropy T*S EENTRO = 0.05141710 eigenvalues EBANDS = -2135.72099990 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83602967 eV energy without entropy = -381.88744677 energy(sigma->0) = -381.85316870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7107605E-04 (-0.2536522E-06) number of electron 184.0000056 magnetization augmentation part 6.1689281 magnetization Broyden mixing: rms(total) = 0.11758E-03 rms(broyden)= 0.11402E-03 rms(prec ) = 0.14249E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7301 8.5935 5.9188 3.4413 2.5813 2.3309 1.6818 1.6818 1.2656 1.2656 0.9985 0.9985 1.3052 0.7097 0.7097 0.4053 0.4053 1.0797 1.0797 0.9096 0.9096 0.8446 0.8446 0.8738 0.6883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21359.65180569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03330278 PAW double counting = 19068.26023774 -18923.86909698 entropy T*S EENTRO = 0.05145993 eigenvalues EBANDS = -2135.71377342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83610074 eV energy without entropy = -381.88756067 energy(sigma->0) = -381.85325405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4424911E-04 (-0.1980724E-06) number of electron 184.0000056 magnetization augmentation part 6.1689365 magnetization Broyden mixing: rms(total) = 0.30076E-03 rms(broyden)= 0.29971E-03 rms(prec ) = 0.32908E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7524 8.7173 6.2100 4.0245 2.6305 2.4403 1.7834 1.3772 1.3772 1.3177 1.3177 1.0032 1.0032 1.1711 1.1711 0.7096 0.7096 0.4053 0.4053 0.9246 0.9246 0.6878 0.9214 0.9214 0.8282 0.8282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21359.66131530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03336381 PAW double counting = 19068.32883103 -18923.93768456 entropy T*S EENTRO = 0.05147852 eigenvalues EBANDS = -2135.70439338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83614499 eV energy without entropy = -381.88762352 energy(sigma->0) = -381.85330450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1661561E-04 (-0.9548569E-07) number of electron 184.0000056 magnetization augmentation part 6.1689240 magnetization Broyden mixing: rms(total) = 0.96725E-04 rms(broyden)= 0.94647E-04 rms(prec ) = 0.10685E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7474 8.7702 6.3489 4.0642 2.6146 2.6146 1.9784 1.4920 1.4920 1.2071 1.2071 0.9967 0.9967 0.7097 0.7097 0.4053 0.4053 1.1726 1.1726 0.9208 0.9208 1.0038 1.0038 0.8413 0.8413 0.8531 0.6888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21359.66704481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03337432 PAW double counting = 19068.28855332 -18923.89739459 entropy T*S EENTRO = 0.05144280 eigenvalues EBANDS = -2135.69866754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83616161 eV energy without entropy = -381.88760441 energy(sigma->0) = -381.85330921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6989565E-05 (-0.4853224E-07) number of electron 184.0000056 magnetization augmentation part 6.1689240 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15005.81186929 -Hartree energ DENC = -21359.66664280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03332369 PAW double counting = 19068.34131275 -18923.95014917 entropy T*S EENTRO = 0.05143475 eigenvalues EBANDS = -2135.69902270 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83616860 eV energy without entropy = -381.88760335 energy(sigma->0) = -381.85331352 -------------------------------------------------------------------------------------------------------- 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 -57.4673 2 -57.4668 3 -57.9464 4 -57.7941 5 -57.3770 6 -57.9132 7 -93.0413 8 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-.183E+01 0.555E+01 -.406E+01 0.578E-04 -.284E-04 0.176E-03 ----------------------------------------------------------------------------------------------- 0.296E+02 -.472E+02 -.236E+02 -.412E-12 -.142E-13 0.298E-12 -.296E+02 0.472E+02 0.237E+02 0.242E-02 -.728E-02 0.119E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.64630 10.51599 5.05394 -0.212885 -0.022278 -0.077556 8.23396 7.89863 4.35419 -0.066701 -0.069744 -0.059727 4.33129 9.09015 3.58542 -0.064852 0.019263 -0.034934 19.62119 12.88015 7.13026 -0.747076 0.449922 0.246276 16.92942 11.61247 7.83938 -0.388750 -1.310391 -0.659820 17.68665 15.50717 7.10783 0.078281 -0.052385 -0.000251 8.23147 9.76104 4.42328 -0.232257 -0.078166 0.044685 5.25636 10.69362 3.85425 0.003606 -0.096851 0.065859 10.86073 10.70165 5.55231 -0.163323 -0.027928 0.135898 13.29854 9.36984 5.13029 -0.004492 -0.313291 0.117012 11.39570 8.35641 7.41778 -0.006097 0.033796 -0.095246 18.32913 11.55383 6.63929 0.393208 0.204093 -0.161397 19.21823 14.59025 6.43223 -0.378773 0.245332 -0.153791 18.94609 8.45571 6.36088 0.144318 -0.537967 -0.136369 16.91446 6.45558 5.29954 0.053624 0.461900 -0.051434 16.77976 7.34983 8.21051 0.675589 0.090110 0.753199 8.64113 10.36002 2.93919 0.044735 -0.004757 0.036706 9.29384 10.27871 5.56975 -0.199382 -0.092610 0.213085 5.99854 11.23960 2.45747 -0.235308 0.194553 -0.324754 4.19135 11.89150 4.29408 -0.337610 0.028930 0.055802 17.67094 11.78905 5.13310 0.142473 -0.055889 -0.003497 18.93332 10.03584 6.78038 0.021971 0.113984 -0.109851 18.98667 14.35667 4.78651 0.163536 -0.267054 0.153764 20.52842 15.61610 6.58844 -0.062781 -0.467769 -0.510139 11.83209 9.33864 6.02289 -0.516832 -0.380369 0.413567 10.58623 9.15392 8.71215 0.011247 0.246072 0.090668 13.37933 11.04488 4.78584 4.975774 -1.916268 -2.044149 17.51982 7.48102 6.62659 -0.182302 -0.093340 -0.193259 17.87349 7.72330 9.53497 -0.893631 -0.354768 -0.737624 17.93253 5.19935 4.71351 0.208751 -0.166841 0.010155 6.32731 9.94668 5.94077 -0.078146 -0.024919 0.033929 6.92891 11.52034 5.41272 -0.024693 0.014564 -0.021976 7.91056 10.83104 2.49007 -0.055559 0.033148 -0.028205 8.07452 7.43538 5.33858 -0.003804 0.024484 0.019104 9.18647 7.51910 3.95385 0.009218 0.041180 0.006318 7.43615 7.55290 3.67669 0.025565 -0.037071 0.017717 3.53577 9.21424 2.83579 -0.040241 -0.044926 -0.019656 3.86539 8.75077 4.52443 -0.018417 -0.013450 -0.015977 4.99753 8.28519 3.24054 0.010112 0.029572 -0.007877 5.42896 11.67817 1.79494 0.210387 -0.148169 0.220514 3.34577 11.60918 4.68392 0.137200 0.089201 -0.076126 11.27418 11.12207 4.18650 -0.557484 -0.071705 -0.045616 11.04658 11.86896 6.48057 -0.061149 -0.093651 -0.007488 14.41672 8.97593 5.99058 0.506885 -0.214263 0.281327 13.39664 8.46003 3.91196 -0.228956 0.411555 0.221727 10.45423 7.30300 6.97788 -0.135595 -0.169889 -0.068040 12.61342 7.74560 8.01691 0.152224 0.043526 -0.148850 9.63983 9.49352 8.58853 -0.271324 -0.042222 -0.122611 11.05443 9.75970 9.38246 0.217167 -0.084556 -0.071267 14.31840 11.46633 4.76961 0.111148 -0.398046 -0.317085 12.84726 11.74031 5.11308 -2.866951 3.108864 1.595258 19.43420 12.94685 8.22033 -0.023442 0.112112 0.034768 20.71777 12.77944 7.08516 -0.138537 -0.440854 -0.513226 18.04952 12.47815 4.55600 0.110506 0.071410 0.135424 17.20609 11.94477 8.81103 0.190247 0.386928 1.122169 16.49382 10.58990 7.91591 0.299384 0.237189 0.133843 16.11117 12.18116 7.44971 -0.674561 0.898332 -0.199994 17.63435 16.51959 6.66644 0.162615 -0.102170 -0.045442 17.71182 15.65323 8.19801 0.078610 -0.064974 0.083120 16.71292 15.04173 6.87748 0.215789 -0.197268 -0.034323 19.15089 15.07824 4.16296 0.026867 0.137855 0.061687 20.53512 16.18377 7.35972 0.039906 0.422193 0.476696 19.20775 8.32760 4.89188 0.062288 0.011316 0.030618 20.08858 7.95223 7.16767 0.066663 -0.192191 -0.043176 15.65816 5.80458 5.78787 0.097407 0.120537 0.078539 16.65808 7.31511 4.09423 0.016859 -0.082689 0.191154 15.68437 8.33100 8.40247 -0.150052 0.098653 -0.069627 16.25858 5.95924 8.39164 0.065752 0.055321 -0.075960 18.01063 8.69199 9.77479 0.112616 0.373676 0.154164 18.68665 7.16514 9.74274 0.313096 -0.176945 0.031978 18.66987 5.41087 4.04197 -0.079071 0.014669 0.071992 18.20402 4.41209 5.30248 -0.054587 0.084382 -0.052402 ----------------------------------------------------------------------------------- total drift: 0.021437 -0.015512 0.054134 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.8361685992 eV energy without entropy= -381.8876033500 energy(sigma->0) = -381.85331352 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.013 2.192 2 0.672 1.506 0.017 2.195 3 0.672 1.505 0.017 2.194 4 0.670 1.471 0.013 2.154 5 0.678 1.539 0.018 2.235 6 0.671 1.490 0.017 2.178 7 0.672 0.974 0.340 1.986 8 0.674 0.969 0.324 1.968 9 0.683 0.987 0.288 1.958 10 0.683 0.996 0.252 1.930 11 0.678 0.981 0.236 1.895 12 0.665 0.956 0.335 1.956 13 0.669 0.935 0.305 1.909 14 0.672 0.963 0.277 1.912 15 0.677 0.968 0.230 1.875 16 0.679 0.969 0.229 1.877 17 1.243 2.951 0.010 4.205 18 1.241 2.979 0.006 4.227 19 1.242 2.948 0.010 4.201 20 1.246 2.943 0.010 4.199 21 1.242 2.951 0.010 4.203 22 1.236 2.982 0.005 4.223 23 1.240 2.954 0.010 4.203 24 1.245 2.949 0.011 4.205 25 0.971 2.215 0.006 3.192 26 0.964 2.237 0.014 3.215 27 0.974 2.286 0.017 3.277 28 0.973 2.183 0.006 3.162 29 0.961 2.237 0.014 3.211 30 0.963 2.235 0.014 3.212 31 0.160 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 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.152 0.006 0.000 0.158 41 0.154 0.006 0.000 0.160 42 0.153 0.001 0.000 0.153 43 0.151 0.001 0.000 0.152 44 0.155 0.001 0.000 0.156 45 0.148 0.001 0.000 0.148 46 0.154 0.001 0.000 0.154 47 0.152 0.001 0.000 0.152 48 0.162 0.004 0.000 0.167 49 0.161 0.004 0.000 0.165 50 0.159 0.004 0.000 0.163 51 0.186 0.006 0.000 0.192 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.150 0.006 0.000 0.156 55 0.170 0.002 0.000 0.172 56 0.158 0.002 0.000 0.161 57 0.168 0.002 0.000 0.171 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 0.161 62 0.159 0.006 0.000 0.165 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.154 65 0.151 0.001 0.000 0.151 66 0.150 0.001 0.000 0.151 67 0.153 0.001 0.000 0.154 68 0.151 0.001 0.000 0.152 69 0.164 0.004 0.000 0.168 70 0.164 0.004 0.000 0.168 71 0.160 0.004 0.000 0.164 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.17 55.88 3.06 92.10 total amount of memory used by VASP MPI-rank0 563023. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7991. 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): 733.640 User time (sec): 646.409 System time (sec): 87.231 Elapsed time (sec): 733.399 Maximum memory used (kb): 1302936. Average memory used (kb): N/A Minor page faults: 383374 Major page faults: 0 Voluntary context switches: 13659