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 07:36:38 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 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.266 0.397 0.275- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.135 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.649 0.640 0.489- 53 1.10 52 1.10 12 1.85 13 1.86 5 0.556 0.583 0.503- 55 1.10 57 1.10 56 1.11 12 1.84 6 0.597 0.776 0.489- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.267 0.490 0.282- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.167 0.535 0.242- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.359 0.540 0.358- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.445 0.473 0.352- 45 1.48 44 1.51 25 1.73 27 1.75 11 0.373 0.422 0.483- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.610 0.576 0.445- 22 1.64 21 1.67 5 1.84 4 1.85 13 0.645 0.726 0.444- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.638 0.422 0.438- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.573 0.321 0.368- 65 1.49 66 1.50 30 1.73 28 1.75 16 0.567 0.367 0.561- 67 1.49 68 1.50 29 1.73 28 1.76 17 0.280 0.522 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.353- 9 1.65 7 1.65 19 0.191 0.562 0.148- 40 0.97 8 1.67 20 0.132 0.596 0.271- 41 0.97 8 1.66 21 0.602 0.584 0.336- 54 0.98 12 1.67 22 0.628 0.500 0.466- 14 1.64 12 1.64 23 0.640 0.715 0.333- 61 0.97 13 1.68 24 0.692 0.768 0.459- 62 0.97 13 1.67 25 0.393 0.476 0.399- 10 1.73 9 1.75 11 1.76 26 0.344 0.460 0.568- 48 1.02 49 1.02 11 1.73 27 0.460 0.558 0.347- 51 1.02 50 1.05 10 1.75 28 0.592 0.370 0.456- 14 1.74 15 1.75 16 1.76 29 0.603 0.386 0.648- 70 1.01 69 1.02 16 1.73 30 0.607 0.258 0.329- 71 1.02 72 1.02 15 1.73 31 0.202 0.499 0.382- 1 1.10 32 0.222 0.578 0.347- 1 1.10 33 0.255 0.543 0.153- 17 0.98 34 0.260 0.373 0.341- 2 1.10 35 0.297 0.377 0.248- 2 1.10 36 0.239 0.380 0.230- 2 1.10 37 0.109 0.462 0.175- 3 1.10 38 0.120 0.438 0.287- 3 1.10 39 0.158 0.416 0.201- 3 1.10 40 0.172 0.585 0.105- 19 0.97 41 0.103 0.583 0.296- 20 0.97 42 0.375 0.559 0.269- 9 1.48 43 0.358 0.598 0.419- 9 1.49 44 0.472 0.426 0.409- 10 1.51 45 0.449 0.452 0.257- 10 1.48 46 0.342 0.373 0.442- 11 1.49 47 0.413 0.388 0.521- 11 1.49 48 0.312 0.477 0.557- 26 1.02 49 0.360 0.491 0.612- 26 1.02 50 0.491 0.566 0.315- 27 1.05 51 0.463 0.579 0.409- 27 1.02 52 0.643 0.640 0.561- 4 1.10 53 0.683 0.622 0.477- 4 1.10 54 0.616 0.625 0.310- 21 0.98 55 0.555 0.575 0.576- 5 1.10 56 0.540 0.539 0.472- 5 1.11 57 0.538 0.629 0.484- 5 1.10 58 0.596 0.826 0.459- 6 1.10 59 0.599 0.782 0.562- 6 1.10 60 0.565 0.752 0.474- 6 1.10 61 0.648 0.752 0.295- 23 0.97 62 0.692 0.802 0.504- 24 0.97 63 0.649 0.417 0.341- 14 1.50 64 0.677 0.402 0.493- 14 1.49 65 0.531 0.289 0.400- 15 1.49 66 0.564 0.364 0.288- 15 1.50 67 0.530 0.416 0.570- 16 1.49 68 0.550 0.297 0.574- 16 1.50 69 0.609 0.434 0.664- 29 1.02 70 0.630 0.356 0.663- 29 1.01 71 0.632 0.269 0.285- 30 1.02 72 0.617 0.220 0.370- 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) 0.213691270 0.527278850 0.323182610 0.265511690 0.396769570 0.275099950 0.135447620 0.455729200 0.224842220 0.649228860 0.639950930 0.488798690 0.556167190 0.582882110 0.503141030 0.596792100 0.775992040 0.488896420 0.267440880 0.489932730 0.281825470 0.167042960 0.535381800 0.242362680 0.358683390 0.539596220 0.358071850 0.445150350 0.473086510 0.351723160 0.373049540 0.421887040 0.483018030 0.610103430 0.576373960 0.445156070 0.644710920 0.726078020 0.443657760 0.637639850 0.422217770 0.438055130 0.572769860 0.320665700 0.367557940 0.566986830 0.366645310 0.561373630 0.279932970 0.521647700 0.183116560 0.307171450 0.510998450 0.352849450 0.191226340 0.561914100 0.148267960 0.131627670 0.595871430 0.270589380 0.602429550 0.584316380 0.335710550 0.628115290 0.500308340 0.465521300 0.639995140 0.714634720 0.333352480 0.692162470 0.767793570 0.459061700 0.392540890 0.475642960 0.399118580 0.343919340 0.459794810 0.568324690 0.460011600 0.557675450 0.347174850 0.592188150 0.370047690 0.455606450 0.603054200 0.385534060 0.647988600 0.606981130 0.257752620 0.328640880 0.202095400 0.498660170 0.381637310 0.221748320 0.578095990 0.347102830 0.254915640 0.543277200 0.152720220 0.260270400 0.373398370 0.340587350 0.297170520 0.377467190 0.248440440 0.238716710 0.380004120 0.230255180 0.108942360 0.462377730 0.174823020 0.119799100 0.438361350 0.287168140 0.157644810 0.415637030 0.201289950 0.172464020 0.584875960 0.105188120 0.103166120 0.583454850 0.296351390 0.375051090 0.559384200 0.268558340 0.357892060 0.598163240 0.419309170 0.472212350 0.425772030 0.408520330 0.449120910 0.452067480 0.257297520 0.341750530 0.372584810 0.442306510 0.412938680 0.387906750 0.521183480 0.312492230 0.476551530 0.556677890 0.359903760 0.490800080 0.611687890 0.490803990 0.566342740 0.315392240 0.462767580 0.578811260 0.408920080 0.643375950 0.640413750 0.561397930 0.683360180 0.622045910 0.476781210 0.616282330 0.624672230 0.310327590 0.554968450 0.575370830 0.575666440 0.540034170 0.538986890 0.472068250 0.538102190 0.628857590 0.484373550 0.595917700 0.826381700 0.459291820 0.598781840 0.781620710 0.561868220 0.564653760 0.751982720 0.473801030 0.648016520 0.751789460 0.295034190 0.692377750 0.802168180 0.504251750 0.648948190 0.417448450 0.340722470 0.676902130 0.402179130 0.492736220 0.530811510 0.289207060 0.400381150 0.564372350 0.363889790 0.287914440 0.529967220 0.415751070 0.570100090 0.550372980 0.296767940 0.574022150 0.608846230 0.434100970 0.664137630 0.629656670 0.356376900 0.662549280 0.631738550 0.269143120 0.285043150 0.616551650 0.219754400 0.369836150 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) 0.21369127 0.52727885 0.32318261 0.26551169 0.39676957 0.27509995 0.13544762 0.45572920 0.22484222 0.64922886 0.63995093 0.48879869 0.55616719 0.58288211 0.50314103 0.59679210 0.77599204 0.48889642 0.26744088 0.48993273 0.28182547 0.16704296 0.53538180 0.24236268 0.35868339 0.53959622 0.35807185 0.44515035 0.47308651 0.35172316 0.37304954 0.42188704 0.48301803 0.61010343 0.57637396 0.44515607 0.64471092 0.72607802 0.44365776 0.63763985 0.42221777 0.43805513 0.57276986 0.32066570 0.36755794 0.56698683 0.36664531 0.56137363 0.27993297 0.52164770 0.18311656 0.30717145 0.51099845 0.35284945 0.19122634 0.56191410 0.14826796 0.13162767 0.59587143 0.27058938 0.60242955 0.58431638 0.33571055 0.62811529 0.50030834 0.46552130 0.63999514 0.71463472 0.33335248 0.69216247 0.76779357 0.45906170 0.39254089 0.47564296 0.39911858 0.34391934 0.45979481 0.56832469 0.46001160 0.55767545 0.34717485 0.59218815 0.37004769 0.45560645 0.60305420 0.38553406 0.64798860 0.60698113 0.25775262 0.32864088 0.20209540 0.49866017 0.38163731 0.22174832 0.57809599 0.34710283 0.25491564 0.54327720 0.15272022 0.26027040 0.37339837 0.34058735 0.29717052 0.37746719 0.24844044 0.23871671 0.38000412 0.23025518 0.10894236 0.46237773 0.17482302 0.11979910 0.43836135 0.28716814 0.15764481 0.41563703 0.20128995 0.17246402 0.58487596 0.10518812 0.10316612 0.58345485 0.29635139 0.37505109 0.55938420 0.26855834 0.35789206 0.59816324 0.41930917 0.47221235 0.42577203 0.40852033 0.44912091 0.45206748 0.25729752 0.34175053 0.37258481 0.44230651 0.41293868 0.38790675 0.52118348 0.31249223 0.47655153 0.55667789 0.35990376 0.49080008 0.61168789 0.49080399 0.56634274 0.31539224 0.46276758 0.57881126 0.40892008 0.64337595 0.64041375 0.56139793 0.68336018 0.62204591 0.47678121 0.61628233 0.62467223 0.31032759 0.55496845 0.57537083 0.57566644 0.54003417 0.53898689 0.47206825 0.53810219 0.62885759 0.48437355 0.59591770 0.82638170 0.45929182 0.59878184 0.78162071 0.56186822 0.56465376 0.75198272 0.47380103 0.64801652 0.75178946 0.29503419 0.69237775 0.80216818 0.50425175 0.64894819 0.41744845 0.34072247 0.67690213 0.40217913 0.49273622 0.53081151 0.28920706 0.40038115 0.56437235 0.36388979 0.28791444 0.52996722 0.41575107 0.57010009 0.55037298 0.29676794 0.57402215 0.60884623 0.43410097 0.66413763 0.62965667 0.35637690 0.66254928 0.63173855 0.26914312 0.28504315 0.61655165 0.21975440 0.36983615 position of ions in cartesian coordinates (Angst): 6.41073810 10.54557700 4.84773915 7.96535070 7.93539140 4.12649925 4.06342860 9.11458400 3.37263330 19.47686580 12.79901860 7.33198035 16.68501570 11.65764220 7.54711545 17.90376300 15.51984080 7.33344630 8.02322640 9.79865460 4.22738205 5.01128880 10.70763600 3.63544020 10.76050170 10.79192440 5.37107775 13.35451050 9.46173020 5.27584740 11.19148620 8.43774080 7.24527045 18.30310290 11.52747920 6.67734105 19.34132760 14.52156040 6.65486640 19.12919550 8.44435540 6.57082695 17.18309580 6.41331400 5.51336910 17.00960490 7.33290620 8.42060445 8.39798910 10.43295400 2.74674840 9.21514350 10.21996900 5.29274175 5.73679020 11.23828200 2.22401940 3.94883010 11.91742860 4.05884070 18.07288650 11.68632760 5.03565825 18.84345870 10.00616680 6.98281950 19.19985420 14.29269440 5.00028720 20.76487410 15.35587140 6.88592550 11.77622670 9.51285920 5.98677870 10.31758020 9.19589620 8.52487035 13.80034800 11.15350900 5.20762275 17.76564450 7.40095380 6.83409675 18.09162600 7.71068120 9.71982900 18.20943390 5.15505240 4.92961320 6.06286200 9.97320340 5.72455965 6.65244960 11.56191980 5.20654245 7.64746920 10.86554400 2.29080330 7.80811200 7.46796740 5.10881025 8.91511560 7.54934380 3.72660660 7.16150130 7.60008240 3.45382770 3.26827080 9.24755460 2.62234530 3.59397300 8.76722700 4.30752210 4.72934430 8.31274060 3.01934925 5.17392060 11.69751920 1.57782180 3.09498360 11.66909700 4.44527085 11.25153270 11.18768400 4.02837510 10.73676180 11.96326480 6.28963755 14.16637050 8.51544060 6.12780495 13.47362730 9.04134960 3.85946280 10.25251590 7.45169620 6.63459765 12.38816040 7.75813500 7.81775220 9.37476690 9.53103060 8.35016835 10.79711280 9.81600160 9.17531835 14.72411970 11.32685480 4.73088360 13.88302740 11.57622520 6.13380120 19.30127850 12.80827500 8.42096895 20.50080540 12.44091820 7.15171815 18.48846990 12.49344460 4.65491385 16.64905350 11.50741660 8.63499660 16.20102510 10.77973780 7.08102375 16.14306570 12.57715180 7.26560325 17.87753100 16.52763400 6.88937730 17.96345520 15.63241420 8.42802330 16.93961280 15.03965440 7.10701545 19.44049560 15.03578920 4.42551285 20.77133250 16.04336360 7.56377625 19.46844570 8.34896900 5.11083705 20.30706390 8.04358260 7.39104330 15.92434530 5.78414120 6.00571725 16.93117050 7.27779580 4.31871660 15.89901660 8.31502140 8.55150135 16.51118940 5.93535880 8.61033225 18.26538690 8.68201940 9.96206445 18.88970010 7.12753800 9.93823920 18.95215650 5.38286240 4.27564725 18.49654950 4.39508800 5.54754225 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2383 Maximum index for augmentation-charges 1422 (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) : 0.1448501E+04 (-0.4421992E+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 = 14610.72313256 -Hartree energ DENC = -20127.98205466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03059335 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02393008 eigenvalues EBANDS = -1104.14446467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.50108885 eV energy without entropy = 1448.47715877 energy(sigma->0) = 1448.49311215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217388E+04 (-0.1140224E+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 = 14610.72313256 -Hartree energ DENC = -20127.98205466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03059335 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06079374 eigenvalues EBANDS = -2321.56915332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.11326386 eV energy without entropy = 231.05247012 energy(sigma->0) = 231.09299928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5926427E+03 (-0.5894369E+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 = 14610.72313256 -Hartree energ DENC = -20127.98205466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03059335 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02290996 eigenvalues EBANDS = -2914.17392400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.52939060 eV energy without entropy = -361.55230056 energy(sigma->0) = -361.53702725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7146673E+02 (-0.7121965E+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 = 14610.72313256 -Hartree energ DENC = -20127.98205466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03059335 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03841649 eigenvalues EBANDS = -2985.65616330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.99612337 eV energy without entropy = -433.03453986 energy(sigma->0) = -433.00892887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1654728E+01 (-0.1651819E+01) number of electron 184.0000154 magnetization augmentation part 8.2689290 magnetization Broyden mixing: rms(total) = 0.42619E+01 rms(broyden)= 0.42595E+01 rms(prec ) = 0.44218E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20127.98205466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03059335 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03897644 eigenvalues EBANDS = -2987.31145162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.65085175 eV energy without entropy = -434.68982818 energy(sigma->0) = -434.66384389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4586252E+02 (-0.1473561E+02) number of electron 184.0000128 magnetization augmentation part 6.3761300 magnetization Broyden mixing: rms(total) = 0.20799E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1526 1.1526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20556.15501862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.28369064 PAW double counting = 10138.54471974 -9993.04669561 entropy T*S EENTRO = 0.04283280 eigenvalues EBANDS = -2533.42269521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.78832810 eV energy without entropy = -388.83116089 energy(sigma->0) = -388.80260569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3458875E+01 (-0.1334264E+01) number of electron 184.0000127 magnetization augmentation part 6.0867998 magnetization Broyden mixing: rms(total) = 0.10386E+01 rms(broyden)= 0.10384E+01 rms(prec ) = 0.10637E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2894 1.2894 1.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20699.04577425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.47702451 PAW double counting = 15050.72671333 -14905.94689612 entropy T*S EENTRO = 0.02511463 eigenvalues EBANDS = -2394.53047311 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.32945285 eV energy without entropy = -385.35456748 energy(sigma->0) = -385.33782439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1452154E+01 (-0.2204232E+00) number of electron 184.0000127 magnetization augmentation part 6.1810268 magnetization Broyden mixing: rms(total) = 0.43191E+00 rms(broyden)= 0.43185E+00 rms(prec ) = 0.45122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4671 2.2593 1.0710 1.0710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20772.55579144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.46468483 PAW double counting = 17284.42467870 -17139.85788221 entropy T*S EENTRO = 0.03459768 eigenvalues EBANDS = -2323.35242407 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.87729835 eV energy without entropy = -383.91189603 energy(sigma->0) = -383.88883091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5550628E+00 (-0.1275477E+00) number of electron 184.0000127 magnetization augmentation part 6.1565600 magnetization Broyden mixing: rms(total) = 0.12200E+00 rms(broyden)= 0.12186E+00 rms(prec ) = 0.14195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 2.2970 1.0929 0.9588 0.9588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20854.72023252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.54896221 PAW double counting = 18956.72880067 -18812.45810336 entropy T*S EENTRO = 0.03192760 eigenvalues EBANDS = -2244.41842828 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32223552 eV energy without entropy = -383.35416312 energy(sigma->0) = -383.33287806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5214159E-01 (-0.4346997E-01) number of electron 184.0000127 magnetization augmentation part 6.1441377 magnetization Broyden mixing: rms(total) = 0.91153E-01 rms(broyden)= 0.91012E-01 rms(prec ) = 0.10772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2103 2.3094 1.1629 0.9390 0.8202 0.8202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20874.07338744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08083216 PAW double counting = 19046.47660610 -18902.18058123 entropy T*S EENTRO = 0.03131861 eigenvalues EBANDS = -2225.56972029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27009393 eV energy without entropy = -383.30141254 energy(sigma->0) = -383.28053347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4070729E-01 (-0.5003129E-02) number of electron 184.0000127 magnetization augmentation part 6.1422449 magnetization Broyden mixing: rms(total) = 0.70580E-01 rms(broyden)= 0.70531E-01 rms(prec ) = 0.86919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2172 2.2649 1.1116 1.1116 1.3041 0.9254 0.5853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20883.68316440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27890429 PAW double counting = 19065.90524906 -18921.57963495 entropy T*S EENTRO = 0.05099845 eigenvalues EBANDS = -2216.16657725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22938664 eV energy without entropy = -383.28038509 energy(sigma->0) = -383.24638612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1379130E-01 (-0.7984835E-02) number of electron 184.0000126 magnetization augmentation part 6.1438638 magnetization Broyden mixing: rms(total) = 0.10118E+00 rms(broyden)= 0.10094E+00 rms(prec ) = 0.11531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1778 2.0967 2.0967 1.0787 1.0787 0.7439 0.7439 0.4062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20898.95730111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51813359 PAW double counting = 19053.01692289 -18908.63844814 entropy T*S EENTRO = 0.05059862 eigenvalues EBANDS = -2201.17033935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21559534 eV energy without entropy = -383.26619396 energy(sigma->0) = -383.23246154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2547583E-01 (-0.1084622E-01) number of electron 184.0000127 magnetization augmentation part 6.1435721 magnetization Broyden mixing: rms(total) = 0.64046E-01 rms(broyden)= 0.63818E-01 rms(prec ) = 0.75131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0822 2.1655 2.1655 1.0859 1.0859 0.7430 0.7430 0.3345 0.3345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20911.97205934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.73453901 PAW double counting = 19045.35560532 -18900.94197178 entropy T*S EENTRO = 0.05236699 eigenvalues EBANDS = -2188.38343787 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19011951 eV energy without entropy = -383.24248651 energy(sigma->0) = -383.20757518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3839189E-02 (-0.1481099E-02) number of electron 184.0000126 magnetization augmentation part 6.1391293 magnetization Broyden mixing: rms(total) = 0.40972E-01 rms(broyden)= 0.40876E-01 rms(prec ) = 0.51924E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 2.5099 2.5099 1.1061 1.1061 0.8971 0.7677 0.7677 0.4215 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20916.32297585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80567857 PAW double counting = 19042.71167111 -18898.29019958 entropy T*S EENTRO = 0.04885385 eigenvalues EBANDS = -2184.10414657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18628032 eV energy without entropy = -383.23513417 energy(sigma->0) = -383.20256494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.3918330E-02 (-0.1282816E-02) number of electron 184.0000127 magnetization augmentation part 6.1370730 magnetization Broyden mixing: rms(total) = 0.22092E-01 rms(broyden)= 0.21989E-01 rms(prec ) = 0.30803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1736 2.6802 2.6802 1.1054 1.1054 1.0103 1.0103 0.7373 0.7373 0.3984 0.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20933.27643808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04771952 PAW double counting = 19018.52669761 -18874.07455320 entropy T*S EENTRO = 0.05028952 eigenvalues EBANDS = -2167.42091553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18236199 eV energy without entropy = -383.23265151 energy(sigma->0) = -383.19912516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4239869E-02 (-0.1520192E-02) number of electron 184.0000126 magnetization augmentation part 6.1345852 magnetization Broyden mixing: rms(total) = 0.26992E-01 rms(broyden)= 0.26912E-01 rms(prec ) = 0.33132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1588 3.1576 2.5626 1.1789 1.1789 0.9834 0.9012 0.9012 0.6125 0.6125 0.3897 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20942.18357984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16439133 PAW double counting = 19011.48995356 -18867.03058998 entropy T*S EENTRO = 0.04916130 eigenvalues EBANDS = -2158.64077639 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18660186 eV energy without entropy = -383.23576316 energy(sigma->0) = -383.20298896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4195521E-02 (-0.6301538E-03) number of electron 184.0000127 magnetization augmentation part 6.1352374 magnetization Broyden mixing: rms(total) = 0.17691E-01 rms(broyden)= 0.17632E-01 rms(prec ) = 0.22307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1746 3.4785 2.5129 1.2783 1.2783 1.0113 1.0113 0.8434 0.8434 0.5949 0.5949 0.3769 0.2706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20948.21348573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21053798 PAW double counting = 18995.81177918 -18851.34288168 entropy T*S EENTRO = 0.04961964 eigenvalues EBANDS = -2152.67120494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19079738 eV energy without entropy = -383.24041703 energy(sigma->0) = -383.20733726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8069588E-02 (-0.2185627E-03) number of electron 184.0000127 magnetization augmentation part 6.1347961 magnetization Broyden mixing: rms(total) = 0.11770E-01 rms(broyden)= 0.11712E-01 rms(prec ) = 0.15252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2552 4.1392 2.3570 2.0342 1.1903 1.1903 0.8902 0.8902 0.9071 0.9071 0.5843 0.5843 0.3732 0.2706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20954.48776758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26055414 PAW double counting = 18987.46420431 -18842.99251157 entropy T*S EENTRO = 0.04998261 eigenvalues EBANDS = -2146.45816704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19886697 eV energy without entropy = -383.24884958 energy(sigma->0) = -383.21552784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1153622E-01 (-0.2296167E-03) number of electron 184.0000127 magnetization augmentation part 6.1346329 magnetization Broyden mixing: rms(total) = 0.10741E-01 rms(broyden)= 0.10735E-01 rms(prec ) = 0.12497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3326 4.9353 2.5133 2.2704 1.1916 1.1916 1.0943 1.0943 0.9075 0.8160 0.8160 0.5905 0.5905 0.3743 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20961.92168738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30594109 PAW double counting = 18983.51372905 -18839.04087412 entropy T*S EENTRO = 0.05013311 eigenvalues EBANDS = -2139.08248310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21040319 eV energy without entropy = -383.26053631 energy(sigma->0) = -383.22711423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8390353E-02 (-0.1287320E-03) number of electron 184.0000127 magnetization augmentation part 6.1349288 magnetization Broyden mixing: rms(total) = 0.41933E-02 rms(broyden)= 0.41399E-02 rms(prec ) = 0.53632E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4309 6.1071 2.8069 2.4118 1.2943 1.2943 1.2512 1.0649 1.0649 0.8220 0.8220 0.7002 0.5896 0.5896 0.3742 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20965.44878695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30781385 PAW double counting = 18979.31612139 -18834.84125317 entropy T*S EENTRO = 0.04963488 eigenvalues EBANDS = -2135.56716172 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21879355 eV energy without entropy = -383.26842843 energy(sigma->0) = -383.23533851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6089418E-02 (-0.4689503E-04) number of electron 184.0000127 magnetization augmentation part 6.1346452 magnetization Broyden mixing: rms(total) = 0.36801E-02 rms(broyden)= 0.36753E-02 rms(prec ) = 0.42701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 6.2147 2.8579 2.4231 1.3958 1.3958 1.1970 0.9934 0.9934 0.8194 0.8194 0.7856 0.7856 0.5943 0.5943 0.3743 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20967.25159514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30797480 PAW double counting = 18982.33359243 -18837.85915481 entropy T*S EENTRO = 0.04982322 eigenvalues EBANDS = -2133.77036162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22488296 eV energy without entropy = -383.27470618 energy(sigma->0) = -383.24149070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2226760E-02 (-0.6248964E-05) number of electron 184.0000127 magnetization augmentation part 6.1346953 magnetization Broyden mixing: rms(total) = 0.29567E-02 rms(broyden)= 0.29556E-02 rms(prec ) = 0.35063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5015 6.7632 3.2126 2.3646 1.7663 1.7663 1.1488 1.1488 1.2094 0.9678 0.9678 0.8293 0.8293 0.7252 0.5910 0.5910 0.3743 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20967.55439813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30551895 PAW double counting = 18984.66884507 -18840.19412037 entropy T*S EENTRO = 0.04980077 eigenvalues EBANDS = -2133.46759418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22710972 eV energy without entropy = -383.27691050 energy(sigma->0) = -383.24370998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5539964E-02 (-0.4641626E-04) number of electron 184.0000127 magnetization augmentation part 6.1345751 magnetization Broyden mixing: rms(total) = 0.24396E-02 rms(broyden)= 0.24372E-02 rms(prec ) = 0.27716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5278 7.3413 3.5434 2.3429 2.3429 1.3373 1.3373 1.0997 1.0997 0.9325 0.9325 0.8566 0.8566 0.9005 0.7495 0.5917 0.5917 0.3743 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20968.22038183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29720431 PAW double counting = 18991.10257405 -18846.62755900 entropy T*S EENTRO = 0.04967229 eigenvalues EBANDS = -2132.79899766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23264969 eV energy without entropy = -383.28232197 energy(sigma->0) = -383.24920712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9822825E-03 (-0.4692338E-05) number of electron 184.0000127 magnetization augmentation part 6.1345477 magnetization Broyden mixing: rms(total) = 0.16147E-02 rms(broyden)= 0.16124E-02 rms(prec ) = 0.17992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5628 7.6712 3.9611 2.4607 2.4607 1.3826 1.3826 1.1256 1.1256 1.0908 1.0908 0.9459 0.8232 0.8232 0.7606 0.7606 0.5915 0.5915 0.3743 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20968.36104128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29523611 PAW double counting = 18991.02715895 -18846.55195531 entropy T*S EENTRO = 0.04974128 eigenvalues EBANDS = -2132.65760988 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23363197 eV energy without entropy = -383.28337325 energy(sigma->0) = -383.25021240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8334745E-03 (-0.4580473E-05) number of electron 184.0000127 magnetization augmentation part 6.1345464 magnetization Broyden mixing: rms(total) = 0.94737E-03 rms(broyden)= 0.94346E-03 rms(prec ) = 0.11090E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5679 7.7429 4.2553 2.4564 2.4564 1.4490 1.4490 1.2302 1.2302 1.1177 1.0260 1.0260 0.8304 0.8304 0.5916 0.5916 0.8399 0.8399 0.7506 0.3743 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20968.39172269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29224744 PAW double counting = 18990.40111163 -18845.92586438 entropy T*S EENTRO = 0.04981539 eigenvalues EBANDS = -2132.62489100 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23446544 eV energy without entropy = -383.28428084 energy(sigma->0) = -383.25107057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4611137E-03 (-0.1270195E-05) number of electron 184.0000127 magnetization augmentation part 6.1344697 magnetization Broyden mixing: rms(total) = 0.53728E-03 rms(broyden)= 0.53517E-03 rms(prec ) = 0.65342E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6207 8.1562 4.6225 2.5745 2.5745 1.8009 1.8009 1.1204 1.1204 1.1868 1.1053 1.1053 0.8292 0.8292 0.8673 0.8673 0.8803 0.7664 0.5915 0.5915 0.3743 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20968.43484665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29262046 PAW double counting = 18990.07651182 -18845.60157796 entropy T*S EENTRO = 0.04980602 eigenvalues EBANDS = -2132.58227841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23492656 eV energy without entropy = -383.28473257 energy(sigma->0) = -383.25152856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4577353E-03 (-0.1836176E-05) number of electron 184.0000127 magnetization augmentation part 6.1344336 magnetization Broyden mixing: rms(total) = 0.65886E-03 rms(broyden)= 0.65823E-03 rms(prec ) = 0.72403E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6394 8.1968 5.2140 2.7444 2.4559 1.7523 1.7523 1.2309 1.2309 1.3373 1.1739 1.1739 0.9244 0.9244 0.8290 0.8290 0.5915 0.5915 0.8518 0.8518 0.7662 0.3743 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20968.48123363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29246222 PAW double counting = 18989.07911679 -18844.60420158 entropy T*S EENTRO = 0.04980065 eigenvalues EBANDS = -2132.53616691 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23538429 eV energy without entropy = -383.28518494 energy(sigma->0) = -383.25198451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1223330E-03 (-0.3710516E-06) number of electron 184.0000127 magnetization augmentation part 6.1344433 magnetization Broyden mixing: rms(total) = 0.31014E-03 rms(broyden)= 0.30901E-03 rms(prec ) = 0.35985E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6449 8.4119 5.4131 2.8159 2.5864 1.8008 1.8008 1.2195 1.2195 1.2884 1.2884 1.2228 0.5916 0.5916 0.8265 0.8265 0.9668 0.9668 0.9107 0.9107 0.7643 0.7643 0.2705 0.3743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20968.49545650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29237702 PAW double counting = 18989.34317925 -18844.86824113 entropy T*S EENTRO = 0.04977792 eigenvalues EBANDS = -2132.52198135 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23550663 eV energy without entropy = -383.28528455 energy(sigma->0) = -383.25209927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8450849E-04 (-0.4403961E-06) number of electron 184.0000127 magnetization augmentation part 6.1344840 magnetization Broyden mixing: rms(total) = 0.27520E-03 rms(broyden)= 0.27477E-03 rms(prec ) = 0.30129E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6345 8.4952 5.6264 3.0426 2.5654 1.7753 1.7753 1.2616 1.2616 1.2585 1.2585 1.0813 1.0813 0.9393 0.9393 0.8214 0.8214 0.5915 0.5915 0.9967 0.8224 0.8224 0.7554 0.2705 0.3743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20968.51075217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29220334 PAW double counting = 18989.12475394 -18844.64976370 entropy T*S EENTRO = 0.04978417 eigenvalues EBANDS = -2132.50665488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23559113 eV energy without entropy = -383.28537530 energy(sigma->0) = -383.25218586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2955805E-04 (-0.1077844E-06) number of electron 184.0000127 magnetization augmentation part 6.1344912 magnetization Broyden mixing: rms(total) = 0.18926E-03 rms(broyden)= 0.18902E-03 rms(prec ) = 0.21547E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6591 8.5451 5.7822 3.1555 2.5233 1.5436 1.5436 1.7883 1.6951 1.6951 1.1084 1.1084 1.2360 0.2705 0.3743 0.5916 0.5916 0.8278 0.8278 1.0380 1.0380 0.9078 0.9078 0.8038 0.8038 0.7691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20968.51249944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29211886 PAW double counting = 18988.97294373 -18844.49796080 entropy T*S EENTRO = 0.04979171 eigenvalues EBANDS = -2132.50485291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23562069 eV energy without entropy = -383.28541240 energy(sigma->0) = -383.25221793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.4133770E-04 (-0.3531356E-06) number of electron 184.0000127 magnetization augmentation part 6.1344571 magnetization Broyden mixing: rms(total) = 0.31927E-03 rms(broyden)= 0.31900E-03 rms(prec ) = 0.33839E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6836 8.6336 6.2247 3.7785 2.6390 2.0377 1.8546 1.8546 1.2929 1.2929 1.3089 1.1369 1.1369 1.0198 1.0198 0.2705 0.3743 0.5916 0.5916 0.8260 0.8260 0.9122 0.9122 0.8805 0.8805 0.7382 0.7382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20968.52112652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29220658 PAW double counting = 18988.94954944 -18844.47459589 entropy T*S EENTRO = 0.04979743 eigenvalues EBANDS = -2132.49633123 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23566203 eV energy without entropy = -383.28545946 energy(sigma->0) = -383.25226117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2105084E-04 (-0.1054527E-06) number of electron 184.0000127 magnetization augmentation part 6.1344546 magnetization Broyden mixing: rms(total) = 0.17711E-03 rms(broyden)= 0.17677E-03 rms(prec ) = 0.18754E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6723 8.7093 6.3790 3.8658 2.4536 2.4536 1.8092 1.8092 1.1851 1.1851 1.2826 1.0164 1.0164 1.1723 1.1723 0.9927 0.9927 0.9354 0.9354 0.8291 0.8291 0.5916 0.5916 0.2705 0.3743 0.7728 0.7728 0.7556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20968.53102695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29226811 PAW double counting = 18989.00099061 -18844.52600470 entropy T*S EENTRO = 0.04978405 eigenvalues EBANDS = -2132.48653235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23568308 eV energy without entropy = -383.28546713 energy(sigma->0) = -383.25227776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5460362E-05 (-0.8490493E-07) number of electron 184.0000127 magnetization augmentation part 6.1344546 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14610.72313256 -Hartree energ DENC = -20968.53265859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29226879 PAW double counting = 18989.05057247 -18844.57558501 entropy T*S EENTRO = 0.04978498 eigenvalues EBANDS = -2132.48490934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23568854 eV energy without entropy = -383.28547352 energy(sigma->0) = -383.25228353 -------------------------------------------------------------------------------------------------------- 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 -57.5347 2 -57.3798 3 -57.9410 4 -57.6434 5 -57.5359 6 -58.0547 7 -93.0099 8 -93.4690 9 -92.9578 10 -92.7341 11 -92.7935 12 -93.1354 13 -93.6149 14 -93.1808 15 -92.8270 16 -92.8872 17 -79.3233 18 -79.6335 19 -80.3994 20 -80.2040 21 -79.5615 22 -79.8651 23 -80.5163 24 -80.3072 25 -71.9659 26 -72.2909 27 -72.0915 28 -72.0098 29 -72.2512 30 -72.3407 31 -41.6708 32 -41.5714 33 -43.3951 34 -41.1852 35 -41.1392 36 -41.2432 37 -41.7393 38 -41.7726 39 -41.7044 40 -44.7019 41 -44.6509 42 -39.6336 43 -39.7352 44 -39.6564 45 -39.8029 46 -39.6931 47 -39.8326 48 -42.9862 49 -42.9770 50 -42.3914 51 -42.7416 52 -41.8400 53 -41.7526 54 -43.5505 55 -41.4444 56 -41.3649 57 -41.4377 58 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-5.8254 2.00033 89 -5.4698 2.06680 90 -5.4296 2.02813 91 -5.4142 1.99866 92 -5.3826 1.90603 93 -0.8366 -0.00000 94 -0.7437 -0.00000 95 -0.4099 -0.00000 96 -0.3197 -0.00000 97 -0.2098 -0.00000 98 -0.1106 -0.00000 99 -0.0356 -0.00000 100 -0.0193 -0.00000 101 0.1603 0.00000 102 0.2385 0.00000 103 0.2481 0.00000 104 0.3375 0.00000 105 0.3883 0.00000 106 0.3983 0.00000 107 0.5011 0.00000 108 0.5246 0.00000 109 0.5443 0.00000 110 0.6155 0.00000 111 0.6262 0.00000 112 0.6659 0.00000 113 0.6900 0.00000 114 0.7086 0.00000 115 0.7615 0.00000 116 0.7849 0.00000 117 0.8044 0.00000 118 0.8245 0.00000 119 0.8418 0.00000 120 0.8694 0.00000 121 0.9044 0.00000 122 0.9195 0.00000 123 0.9592 0.00000 124 1.0478 0.00000 125 1.0731 0.00000 126 1.0776 0.00000 127 1.1050 0.00000 128 1.1141 0.00000 129 1.1488 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.533 17.994 0.002 0.004 -0.001 -0.005 -0.014 0.004 0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005 0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002 -0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.429 -0.004 -0.005 8.441 -0.003 0.005 -18.652 0.005 -0.010 -0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.643 0.003 0.003 0.004 0.005 -0.002 8.429 -0.010 0.003 -18.629 total augmentation occupancy for first ion, spin component: 1 7.271 -3.083 0.096 0.198 -0.035 0.014 0.031 -0.006 -3.083 1.335 -0.073 -0.157 0.034 -0.008 -0.017 0.004 0.096 -0.073 1.592 -0.000 -0.006 0.138 -0.003 0.006 0.198 -0.157 -0.000 1.587 0.002 -0.003 0.131 -0.002 -0.035 0.034 -0.006 0.002 1.606 0.006 -0.002 0.125 0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4872.22379 4176.64217 5561.84442 635.00002 -468.34717 1272.50299 Hartree 6853.89735 6299.20215 7815.43989 556.61430 -401.86838 1245.45920 E(xc) -723.86270 -724.20199 -724.06062 0.20432 -0.31981 -0.11622 Local -13714.03077-12466.16995-15348.42113 -1188.07416 850.50202 -2522.02241 n-local -64.93878 -61.43943 -63.03749 -0.95897 0.64563 -2.58849 augment 10.77583 10.16647 9.95237 -0.28039 1.35352 0.04734 Kinetic 2745.50587 2742.45350 2723.54097 -1.60414 18.66388 7.55949 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.6666587 -10.5843416 -11.9788433 0.9009751 0.6296976 0.8419029 in kB -1.3648163 -1.8842213 -2.1324701 0.1603913 0.1120986 0.1498753 external PRESSURE = -1.7938359 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.998E+02 -.320E+02 -.106E+03 -.987E+02 0.307E+02 0.103E+03 -.110E+01 0.129E+01 0.329E+01 -.701E-04 -.983E-05 -.268E-04 0.589E+02 0.183E+03 0.269E+02 -.586E+02 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-.276E+02 -.574E+02 -.567E+02 0.288E+02 0.643E+02 0.585E+02 -.116E+01 -.689E+01 -.179E+01 -.114E-04 -.878E-04 -.656E-04 -.761E+02 0.580E+02 -.464E+02 0.819E+02 -.623E+02 0.481E+02 -.570E+01 0.425E+01 -.165E+01 -.668E-04 0.451E-04 -.871E-04 -.711E+02 0.114E+02 0.646E+02 0.764E+02 -.976E+01 -.694E+02 -.522E+01 -.159E+01 0.475E+01 -.152E-03 0.306E-05 0.168E-03 -.353E+02 0.834E+02 -.325E+02 0.372E+02 -.887E+02 0.366E+02 -.192E+01 0.535E+01 -.425E+01 -.623E-04 0.219E-03 -.979E-04 ----------------------------------------------------------------------------------------------- 0.305E+02 -.529E+02 -.349E+02 -.476E-12 0.412E-12 -.590E-12 -.305E+02 0.529E+02 0.349E+02 0.221E-02 -.194E-02 -.295E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.41074 10.54558 4.84774 0.011343 -0.031865 -0.001199 7.96535 7.93539 4.12650 -0.004900 -0.029896 0.008525 4.06343 9.11458 3.37263 -0.005999 -0.007923 -0.005881 19.47687 12.79902 7.33198 0.179954 0.050745 0.046010 16.68502 11.65764 7.54712 -0.470676 -0.273335 -0.343028 17.90376 15.51984 7.33345 0.025143 -0.034933 -0.022050 8.02323 9.79865 4.22738 0.058140 -0.003220 -0.020413 5.01129 10.70764 3.63544 -0.004634 -0.016486 0.060151 10.76050 10.79192 5.37108 -0.116200 -0.004355 -0.133785 13.35451 9.46173 5.27585 0.339258 0.340055 0.280780 11.19149 8.43774 7.24527 -0.042861 -0.069232 -0.147378 18.30310 11.52748 6.67734 -0.031095 0.010055 -0.245207 19.34133 14.52156 6.65487 0.031704 0.025989 0.005906 19.12920 8.44436 6.57083 0.116582 -0.018955 -0.153149 17.18310 6.41331 5.51337 -0.197176 0.096275 -0.264281 17.00960 7.33291 8.42060 0.312421 -0.106942 0.306092 8.39799 10.43295 2.74675 0.042782 -0.001271 0.015653 9.21514 10.21997 5.29274 -0.137038 -0.002068 0.009549 5.73679 11.23828 2.22402 -0.043646 0.053326 -0.105688 3.94883 11.91743 4.05884 -0.100578 0.068088 0.027089 18.07289 11.68633 5.03566 0.129893 0.104614 0.170787 18.84346 10.00617 6.98282 0.107429 -0.010988 0.054629 19.19985 14.29269 5.00029 0.034516 0.010837 0.043279 20.76487 15.35587 6.88593 -0.005599 -0.040161 -0.147044 11.77623 9.51286 5.98678 -0.134427 -0.119939 -0.003696 10.31758 9.19590 8.52487 0.121907 0.026214 0.030465 13.80035 11.15351 5.20762 1.425476 -0.143236 -0.264369 17.76564 7.40095 6.83410 0.026339 0.109380 0.116757 18.09163 7.71068 9.71983 -0.366400 0.071136 -0.215073 18.20943 5.15505 4.92961 0.031995 -0.142357 0.178470 6.06286 9.97320 5.72456 -0.006591 0.014846 0.019732 6.65245 11.56192 5.20654 -0.018082 -0.004172 0.000435 7.64747 10.86554 2.29080 -0.033086 -0.002623 -0.003365 7.80811 7.46797 5.10881 -0.018693 0.001586 0.045095 8.91512 7.54934 3.72661 0.005748 0.014415 -0.020441 7.16150 7.60008 3.45383 -0.003975 -0.010007 -0.013540 3.26827 9.24755 2.62235 0.005674 -0.021906 0.004533 3.59397 8.76723 4.30752 0.011901 0.005254 -0.024679 4.72934 8.31274 3.01935 -0.014876 -0.000928 -0.001656 5.17392 11.69752 1.57782 0.055253 -0.045650 0.065910 3.09498 11.66910 4.44527 0.039408 -0.008480 -0.017300 11.25153 11.18768 4.02838 -0.075151 0.000567 -0.069943 10.73676 11.96326 6.28964 0.007097 0.030607 0.058369 14.16637 8.51544 6.12780 -0.029664 0.126957 -0.132199 13.47363 9.04135 3.85946 -0.157846 -0.222605 -0.178422 10.25252 7.45170 6.63460 -0.006039 -0.019715 0.069856 12.38816 7.75813 7.81775 -0.021661 0.018555 0.022433 9.37477 9.53103 8.35017 -0.096301 0.013384 -0.019859 10.79711 9.81600 9.17532 -0.004528 -0.028567 -0.010359 14.72412 11.32685 4.73088 -1.021807 -0.078229 0.329891 13.88303 11.57623 6.13380 -0.027775 0.116624 0.094698 19.30128 12.80828 8.42097 0.171219 0.066813 0.031705 20.50081 12.44092 7.15172 0.179192 0.089799 0.055419 18.48847 12.49344 4.65491 -0.139998 -0.126708 0.122580 16.64905 11.50742 8.63500 0.193453 0.081026 -0.057736 16.20103 10.77974 7.08102 -0.553090 0.171888 0.177395 16.14307 12.57715 7.26560 -0.041683 -0.195669 0.092000 17.87753 16.52763 6.88938 0.018440 -0.009654 0.012757 17.96346 15.63241 8.42802 0.019219 0.002900 -0.023298 16.93961 15.03965 7.10702 0.023672 -0.023376 -0.007815 19.44050 15.03579 4.42551 0.000832 0.024389 -0.026860 20.77133 16.04336 7.56378 0.021675 0.156925 0.120081 19.46845 8.34897 5.11084 -0.015439 -0.024132 0.104089 20.30706 8.04358 7.39104 0.000173 -0.066667 -0.003437 15.92435 5.78414 6.00572 0.010232 -0.012574 0.021769 16.93117 7.27780 4.31872 0.019223 -0.048906 0.073496 15.89902 8.31502 8.55150 -0.044634 0.036677 -0.053310 16.51119 5.93536 8.61033 0.000123 0.074127 -0.034383 18.26539 8.68202 9.96206 0.029572 -0.001812 0.027538 18.88970 7.12754 9.93824 0.150980 -0.086857 0.020838 18.95216 5.38286 4.27565 0.065659 0.014732 -0.066366 18.49655 4.39509 5.54754 -0.031475 0.067614 -0.087554 ----------------------------------------------------------------------------------- total drift: 0.010509 -0.004721 0.010613 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2356885411 eV energy without entropy= -383.2854735207 energy(sigma->0) = -383.25228353 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.179 2 0.672 1.506 0.017 2.195 3 0.672 1.504 0.017 2.192 4 0.673 1.507 0.013 2.194 5 0.673 1.512 0.017 2.202 6 0.671 1.502 0.017 2.190 7 0.667 0.961 0.334 1.962 8 0.673 0.961 0.320 1.954 9 0.679 0.965 0.269 1.913 10 0.683 0.985 0.234 1.901 11 0.679 0.982 0.235 1.895 12 0.668 0.976 0.345 1.989 13 0.672 0.959 0.318 1.949 14 0.673 0.965 0.276 1.913 15 0.679 0.983 0.238 1.900 16 0.679 0.975 0.233 1.888 17 1.243 2.951 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.952 0.010 4.204 20 1.244 2.946 0.010 4.201 21 1.244 2.942 0.010 4.196 22 1.234 2.983 0.004 4.221 23 1.242 2.952 0.010 4.204 24 1.245 2.946 0.011 4.202 25 0.974 2.201 0.006 3.181 26 0.964 2.233 0.014 3.212 27 0.980 2.185 0.015 3.180 28 0.975 2.197 0.006 3.178 29 0.960 2.240 0.014 3.214 30 0.965 2.231 0.014 3.211 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 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.153 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.153 0.003 0.000 0.156 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.147 0.006 0.000 0.153 55 0.161 0.002 0.000 0.163 56 0.160 0.002 0.000 0.163 57 0.161 0.002 0.000 0.163 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.156 0.006 0.000 0.162 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.151 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.162 0.004 0.000 0.167 71 0.161 0.004 0.000 0.166 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.12 55.78 3.04 91.94 total amount of memory used by VASP MPI-rank0 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 691.745 User time (sec): 619.739 System time (sec): 72.006 Elapsed time (sec): 693.580 Maximum memory used (kb): 1302052. Average memory used (kb): N/A Minor page faults: 462359 Major page faults: 0 Voluntary context switches: 12708