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 03:00:23 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 0.224 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.276 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.146 0.454 0.241- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.639 0.642 0.472- 53 1.10 52 1.10 12 1.85 13 1.85 5 0.546 0.585 0.485- 56 1.09 55 1.09 57 1.10 12 1.85 6 0.586 0.778 0.472- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.278 0.488 0.298- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.538 0.374- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.456 0.472 0.371- 45 1.50 44 1.51 27 1.72 25 1.74 11 0.383 0.420 0.500- 46 1.49 47 1.49 26 1.72 25 1.75 12 0.600 0.578 0.427- 22 1.64 21 1.66 4 1.85 5 1.85 13 0.634 0.728 0.427- 24 1.66 23 1.68 4 1.85 6 1.87 14 0.627 0.424 0.421- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.562 0.323 0.351- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.557 0.368 0.546- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.290 0.521 0.201- 33 0.98 7 1.65 18 0.318 0.509 0.370- 7 1.65 9 1.65 19 0.202 0.560 0.165- 40 0.97 8 1.68 20 0.142 0.595 0.286- 41 0.97 8 1.67 21 0.594 0.585 0.317- 54 0.98 12 1.66 22 0.617 0.502 0.448- 14 1.64 12 1.64 23 0.630 0.716 0.317- 61 0.97 13 1.68 24 0.682 0.769 0.443- 62 0.97 13 1.66 25 0.403 0.474 0.416- 10 1.74 9 1.75 11 1.75 26 0.354 0.458 0.585- 48 1.02 49 1.02 11 1.72 27 0.471 0.555 0.366- 50 1.01 51 1.02 10 1.72 28 0.582 0.372 0.439- 14 1.73 15 1.76 16 1.76 29 0.593 0.387 0.632- 70 1.02 69 1.02 16 1.72 30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73 31 0.212 0.497 0.399- 1 1.10 32 0.232 0.576 0.364- 1 1.10 33 0.265 0.541 0.170- 17 0.98 34 0.271 0.372 0.357- 2 1.10 35 0.308 0.376 0.265- 2 1.10 36 0.249 0.378 0.247- 2 1.10 37 0.119 0.460 0.191- 3 1.10 38 0.130 0.436 0.304- 3 1.10 39 0.168 0.414 0.218- 3 1.10 40 0.183 0.583 0.122- 19 0.97 41 0.113 0.582 0.312- 20 0.97 42 0.385 0.557 0.284- 9 1.48 43 0.368 0.596 0.436- 9 1.49 44 0.482 0.423 0.426- 10 1.51 45 0.460 0.452 0.274- 10 1.50 46 0.352 0.371 0.459- 11 1.49 47 0.423 0.386 0.538- 11 1.49 48 0.323 0.475 0.573- 26 1.02 49 0.370 0.489 0.628- 26 1.02 50 0.499 0.566 0.333- 27 1.01 51 0.473 0.577 0.427- 27 1.02 52 0.632 0.642 0.545- 4 1.10 53 0.672 0.623 0.460- 4 1.10 54 0.606 0.627 0.293- 21 0.98 55 0.543 0.575 0.556- 5 1.09 56 0.531 0.542 0.453- 5 1.09 57 0.528 0.631 0.466- 5 1.10 58 0.586 0.828 0.443- 6 1.10 59 0.588 0.783 0.545- 6 1.10 60 0.554 0.754 0.457- 6 1.10 61 0.638 0.754 0.279- 23 0.97 62 0.682 0.804 0.488- 24 0.97 63 0.639 0.419 0.324- 14 1.49 64 0.666 0.404 0.476- 14 1.49 65 0.521 0.291 0.383- 15 1.49 66 0.554 0.366 0.271- 15 1.49 67 0.520 0.418 0.553- 16 1.49 68 0.540 0.299 0.557- 16 1.49 69 0.599 0.436 0.648- 29 1.02 70 0.620 0.358 0.646- 29 1.02 71 0.622 0.271 0.269- 30 1.02 72 0.607 0.222 0.354- 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) 0.223847590 0.525275700 0.340204970 0.275842810 0.395109880 0.291432730 0.145626390 0.454032090 0.241476340 0.638615100 0.641833130 0.472439850 0.545807090 0.585429590 0.484632330 0.586424150 0.777548770 0.472264980 0.277802830 0.488336750 0.298457660 0.177191980 0.533744660 0.259259620 0.368977840 0.537740490 0.374062480 0.456001860 0.472034890 0.370591720 0.383223610 0.419734190 0.499667510 0.600145290 0.578147510 0.426846750 0.634211800 0.727651880 0.427293150 0.627281430 0.423629890 0.420806300 0.562309760 0.322602180 0.350518770 0.557275970 0.368423870 0.545767590 0.290358380 0.521281100 0.200542540 0.317500000 0.508802530 0.369508740 0.201673030 0.559764420 0.165036000 0.141798590 0.594815110 0.286219670 0.593773130 0.585371450 0.317374780 0.617096020 0.501655260 0.448464980 0.629748550 0.716313050 0.317007330 0.681666560 0.768938170 0.443093190 0.402623430 0.473701440 0.416399560 0.354395330 0.458263940 0.584640730 0.470540370 0.554900680 0.365630070 0.581824060 0.371914350 0.439165070 0.592656810 0.387286350 0.632332170 0.597287180 0.259934440 0.313106470 0.212259760 0.496656010 0.398695600 0.231719980 0.576101180 0.364387670 0.264857950 0.541484250 0.169844370 0.270678450 0.372091060 0.357258960 0.307555530 0.376042720 0.264673300 0.249066350 0.378012010 0.246735760 0.119106830 0.460241180 0.191435650 0.130095660 0.436317720 0.303686300 0.168027490 0.414213460 0.217890180 0.183143530 0.582721850 0.121752420 0.113425350 0.582444580 0.312327260 0.385301340 0.557295270 0.284363760 0.368207740 0.596276910 0.435604470 0.482133880 0.422756190 0.425991710 0.460159570 0.452240400 0.274453340 0.352008960 0.370841880 0.458943170 0.423117600 0.386076890 0.538128420 0.322804620 0.474620640 0.573407670 0.370485030 0.488605810 0.628483380 0.499069970 0.566104160 0.333247380 0.472824890 0.576662390 0.427149870 0.632329760 0.641893940 0.544828600 0.672288390 0.622650800 0.460220790 0.606373210 0.626961970 0.293347160 0.543218570 0.575443950 0.556139410 0.531051640 0.541758130 0.453243900 0.527628580 0.630990120 0.465567010 0.585668810 0.828000380 0.442871020 0.588448650 0.783174670 0.545199610 0.554311450 0.753541070 0.457120940 0.637660420 0.753772880 0.279096270 0.681936880 0.803772350 0.487898450 0.638681490 0.419038880 0.324114480 0.666401960 0.403733750 0.475776600 0.520549030 0.290661230 0.383389420 0.554102850 0.365548070 0.271152120 0.520314380 0.417980960 0.553179260 0.539929980 0.299092120 0.557302770 0.598918180 0.435868350 0.647547790 0.619561330 0.358213430 0.645883450 0.621912200 0.271063230 0.268873130 0.606812670 0.222118400 0.354351260 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) 0.22384759 0.52527570 0.34020497 0.27584281 0.39510988 0.29143273 0.14562639 0.45403209 0.24147634 0.63861510 0.64183313 0.47243985 0.54580709 0.58542959 0.48463233 0.58642415 0.77754877 0.47226498 0.27780283 0.48833675 0.29845766 0.17719198 0.53374466 0.25925962 0.36897784 0.53774049 0.37406248 0.45600186 0.47203489 0.37059172 0.38322361 0.41973419 0.49966751 0.60014529 0.57814751 0.42684675 0.63421180 0.72765188 0.42729315 0.62728143 0.42362989 0.42080630 0.56230976 0.32260218 0.35051877 0.55727597 0.36842387 0.54576759 0.29035838 0.52128110 0.20054254 0.31750000 0.50880253 0.36950874 0.20167303 0.55976442 0.16503600 0.14179859 0.59481511 0.28621967 0.59377313 0.58537145 0.31737478 0.61709602 0.50165526 0.44846498 0.62974855 0.71631305 0.31700733 0.68166656 0.76893817 0.44309319 0.40262343 0.47370144 0.41639956 0.35439533 0.45826394 0.58464073 0.47054037 0.55490068 0.36563007 0.58182406 0.37191435 0.43916507 0.59265681 0.38728635 0.63233217 0.59728718 0.25993444 0.31310647 0.21225976 0.49665601 0.39869560 0.23171998 0.57610118 0.36438767 0.26485795 0.54148425 0.16984437 0.27067845 0.37209106 0.35725896 0.30755553 0.37604272 0.26467330 0.24906635 0.37801201 0.24673576 0.11910683 0.46024118 0.19143565 0.13009566 0.43631772 0.30368630 0.16802749 0.41421346 0.21789018 0.18314353 0.58272185 0.12175242 0.11342535 0.58244458 0.31232726 0.38530134 0.55729527 0.28436376 0.36820774 0.59627691 0.43560447 0.48213388 0.42275619 0.42599171 0.46015957 0.45224040 0.27445334 0.35200896 0.37084188 0.45894317 0.42311760 0.38607689 0.53812842 0.32280462 0.47462064 0.57340767 0.37048503 0.48860581 0.62848338 0.49906997 0.56610416 0.33324738 0.47282489 0.57666239 0.42714987 0.63232976 0.64189394 0.54482860 0.67228839 0.62265080 0.46022079 0.60637321 0.62696197 0.29334716 0.54321857 0.57544395 0.55613941 0.53105164 0.54175813 0.45324390 0.52762858 0.63099012 0.46556701 0.58566881 0.82800038 0.44287102 0.58844865 0.78317467 0.54519961 0.55431145 0.75354107 0.45712094 0.63766042 0.75377288 0.27909627 0.68193688 0.80377235 0.48789845 0.63868149 0.41903888 0.32411448 0.66640196 0.40373375 0.47577660 0.52054903 0.29066123 0.38338942 0.55410285 0.36554807 0.27115212 0.52031438 0.41798096 0.55317926 0.53992998 0.29909212 0.55730277 0.59891818 0.43586835 0.64754779 0.61956133 0.35821343 0.64588345 0.62191220 0.27106323 0.26887313 0.60681267 0.22211840 0.35435126 position of ions in cartesian coordinates (Angst): 6.71542770 10.50551400 5.10307455 8.27528430 7.90219760 4.37149095 4.36879170 9.08064180 3.62214510 19.15845300 12.83666260 7.08659775 16.37421270 11.70859180 7.26948495 17.59272450 15.55097540 7.08397470 8.33408490 9.76673500 4.47686490 5.31575940 10.67489320 3.88889430 11.06933520 10.75480980 5.61093720 13.68005580 9.44069780 5.55887580 11.49670830 8.39468380 7.49501265 18.00435870 11.56295020 6.40270125 19.02635400 14.55303760 6.40939725 18.81844290 8.47259780 6.31209450 16.86929280 6.45204360 5.25778155 16.71827910 7.36847740 8.18651385 8.71075140 10.42562200 3.00813810 9.52500000 10.17605060 5.54263110 6.05019090 11.19528840 2.47554000 4.25395770 11.89630220 4.29329505 17.81319390 11.70742900 4.76062170 18.51288060 10.03310520 6.72697470 18.89245650 14.32626100 4.75510995 20.44999680 15.37876340 6.64639785 12.07870290 9.47402880 6.24599340 10.63185990 9.16527880 8.76961095 14.11621110 11.09801360 5.48445105 17.45472180 7.43828700 6.58747605 17.77970430 7.74572700 9.48498255 17.91861540 5.19868880 4.69659705 6.36779280 9.93312020 5.98043400 6.95159940 11.52202360 5.46581505 7.94573850 10.82968500 2.54766555 8.12035350 7.44182120 5.35888440 9.22666590 7.52085440 3.97009950 7.47199050 7.56024020 3.70103640 3.57320490 9.20482360 2.87153475 3.90286980 8.72635440 4.55529450 5.04082470 8.28426920 3.26835270 5.49430590 11.65443700 1.82628630 3.40276050 11.64889160 4.68490890 11.55904020 11.14590540 4.26545640 11.04623220 11.92553820 6.53406705 14.46401640 8.45512380 6.38987565 13.80478710 9.04480800 4.11680010 10.56026880 7.41683760 6.88414755 12.69352800 7.72153780 8.07192630 9.68413860 9.49241280 8.60111505 11.11455090 9.77211620 9.42725070 14.97209910 11.32208320 4.99871070 14.18474670 11.53324780 6.40724805 18.96989280 12.83787880 8.17242900 20.16865170 12.45301600 6.90331185 18.19119630 12.53923940 4.40020740 16.29655710 11.50887900 8.34209115 15.93154920 10.83516260 6.79865850 15.82885740 12.61980240 6.98350515 17.57006430 16.56000760 6.64306530 17.65345950 15.66349340 8.17799415 16.62934350 15.07082140 6.85681410 19.12981260 15.07545760 4.18644405 20.45810640 16.07544700 7.31847675 19.16044470 8.38077760 4.86171720 19.99205880 8.07467500 7.13664900 15.61647090 5.81322460 5.75084130 16.62308550 7.31096140 4.06728180 15.60943140 8.35961920 8.29768890 16.19789940 5.98184240 8.35954155 17.96754540 8.71736700 9.71321685 18.58683990 7.16426860 9.68825175 18.65736600 5.42126460 4.03309695 18.20438010 4.44236800 5.31526890 -------------------------------------------------------------------------------------------------------- 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 563046. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8014. 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 2413 Maximum index for augmentation-charges 1420 (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) : 0.1453758E+04 (-0.4427020E+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 = 15578.74992464 -Hartree energ DENC = -21090.21376256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.80772242 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00014052 eigenvalues EBANDS = -1105.43603239 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1453.75794481 eV energy without entropy = 1453.75780429 energy(sigma->0) = 1453.75789797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222288E+04 (-0.1147830E+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 = 15578.74992464 -Hartree energ DENC = -21090.21376256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.80772242 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03800542 eigenvalues EBANDS = -2327.76141724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.47042486 eV energy without entropy = 231.43241945 energy(sigma->0) = 231.45775639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5935299E+03 (-0.5895587E+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 = 15578.74992464 -Hartree energ DENC = -21090.21376256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.80772242 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02799257 eigenvalues EBANDS = -2921.28134531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.05951606 eV energy without entropy = -362.08750863 energy(sigma->0) = -362.06884692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7065784E+02 (-0.7037173E+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 = 15578.74992464 -Hartree energ DENC = -21090.21376256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.80772242 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02975888 eigenvalues EBANDS = -2991.94095590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.71736034 eV energy without entropy = -432.74711922 energy(sigma->0) = -432.72727997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1579185E+01 (-0.1576340E+01) number of electron 183.9999925 magnetization augmentation part 8.2857398 magnetization Broyden mixing: rms(total) = 0.42751E+01 rms(broyden)= 0.42727E+01 rms(prec ) = 0.44347E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21090.21376256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.80772242 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03001902 eigenvalues EBANDS = -2993.52040117 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.29654547 eV energy without entropy = -434.32656449 energy(sigma->0) = -434.30655181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4586978E+02 (-0.1484508E+02) number of electron 183.9999944 magnetization augmentation part 6.3873180 magnetization Broyden mixing: rms(total) = 0.20881E+01 rms(broyden)= 0.20874E+01 rms(prec ) = 0.21261E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1528 1.1528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21518.42416028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.01229989 PAW double counting = 10159.46666352 -10013.98903613 entropy T*S EENTRO = 0.03429710 eigenvalues EBANDS = -2539.51845574 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.42676140 eV energy without entropy = -388.46105850 energy(sigma->0) = -388.43819377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3456116E+01 (-0.1287058E+01) number of electron 183.9999946 magnetization augmentation part 6.1002412 magnetization Broyden mixing: rms(total) = 0.10418E+01 rms(broyden)= 0.10416E+01 rms(prec ) = 0.10668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 1.2901 1.2901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21661.52492306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.15026694 PAW double counting = 15116.00388123 -14971.25617702 entropy T*S EENTRO = 0.01934486 eigenvalues EBANDS = -2400.35466826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.97064508 eV energy without entropy = -384.98998993 energy(sigma->0) = -384.97709336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1463993E+01 (-0.1835120E+00) number of electron 183.9999946 magnetization augmentation part 6.1918735 magnetization Broyden mixing: rms(total) = 0.42931E+00 rms(broyden)= 0.42925E+00 rms(prec ) = 0.44909E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4734 2.2689 1.0756 1.0756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21736.48996761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.13463478 PAW double counting = 17381.66408869 -17237.13695297 entropy T*S EENTRO = 0.04784494 eigenvalues EBANDS = -2327.71792979 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50665171 eV energy without entropy = -383.55449665 energy(sigma->0) = -383.52260002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5295590E+00 (-0.1473868E+00) number of electron 183.9999946 magnetization augmentation part 6.1686979 magnetization Broyden mixing: rms(total) = 0.11108E+00 rms(broyden)= 0.11092E+00 rms(prec ) = 0.13138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3217 2.3320 1.0680 1.0680 0.8189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21820.78860082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21245991 PAW double counting = 19049.92383808 -18905.69787145 entropy T*S EENTRO = 0.02745803 eigenvalues EBANDS = -2246.64600668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97709269 eV energy without entropy = -383.00455072 energy(sigma->0) = -382.98624536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6954535E-01 (-0.1617452E-01) number of electron 183.9999946 magnetization augmentation part 6.1578708 magnetization Broyden mixing: rms(total) = 0.86331E-01 rms(broyden)= 0.86286E-01 rms(prec ) = 0.10277E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2379 2.2906 1.2023 0.8724 0.9121 0.9121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21840.72606651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.78501748 PAW double counting = 19158.58321619 -19014.34259722 entropy T*S EENTRO = 0.03415527 eigenvalues EBANDS = -2227.23290280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90754734 eV energy without entropy = -382.94170261 energy(sigma->0) = -382.91893243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3224267E-01 (-0.7347609E-02) number of electron 183.9999946 magnetization augmentation part 6.1538838 magnetization Broyden mixing: rms(total) = 0.69821E-01 rms(broyden)= 0.69758E-01 rms(prec ) = 0.86724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2407 2.2246 1.4236 1.1590 1.1590 0.9179 0.5602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21852.72915331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96090865 PAW double counting = 19145.15873728 -19000.86864897 entropy T*S EENTRO = 0.04681390 eigenvalues EBANDS = -2215.43559246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87530467 eV energy without entropy = -382.92211857 energy(sigma->0) = -382.89090930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.1139758E-01 (-0.1515301E-01) number of electron 183.9999946 magnetization augmentation part 6.1537304 magnetization Broyden mixing: rms(total) = 0.10291E+00 rms(broyden)= 0.10268E+00 rms(prec ) = 0.11704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1759 2.0759 2.0759 1.0749 1.0749 0.7419 0.7419 0.4456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21867.82907950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19579241 PAW double counting = 19133.46299144 -18989.12291449 entropy T*S EENTRO = 0.04498983 eigenvalues EBANDS = -2200.60731703 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86390709 eV energy without entropy = -382.90889692 energy(sigma->0) = -382.87890370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2454335E-01 (-0.1855235E-01) number of electron 183.9999946 magnetization augmentation part 6.1556821 magnetization Broyden mixing: rms(total) = 0.42963E-01 rms(broyden)= 0.42669E-01 rms(prec ) = 0.55112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 2.2655 2.2655 1.0927 1.0927 0.7849 0.7849 0.4640 0.4640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21877.46368812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35685225 PAW double counting = 19130.64381215 -18986.28315555 entropy T*S EENTRO = 0.04811728 eigenvalues EBANDS = -2191.13293201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83936375 eV energy without entropy = -382.88748103 energy(sigma->0) = -382.85540284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5990960E-02 (-0.1285970E-02) number of electron 183.9999946 magnetization augmentation part 6.1506599 magnetization Broyden mixing: rms(total) = 0.37363E-01 rms(broyden)= 0.37292E-01 rms(prec ) = 0.47366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2172 2.5998 2.5998 1.1201 1.1201 0.9209 0.8637 0.8637 0.4334 0.4334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21888.77902344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54359331 PAW double counting = 19129.35014142 -18984.97045808 entropy T*S EENTRO = 0.04735059 eigenvalues EBANDS = -2180.01660683 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83337279 eV energy without entropy = -382.88072338 energy(sigma->0) = -382.84915632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2068573E-02 (-0.1651428E-02) number of electron 183.9999946 magnetization augmentation part 6.1484425 magnetization Broyden mixing: rms(total) = 0.23126E-01 rms(broyden)= 0.23067E-01 rms(prec ) = 0.30395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2120 2.7030 2.7030 1.1358 1.1358 1.0284 1.0284 0.8597 0.5424 0.4917 0.4917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21904.32344448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75485863 PAW double counting = 19110.72955552 -18966.32653189 entropy T*S EENTRO = 0.05068170 eigenvalues EBANDS = -2164.70805393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83130422 eV energy without entropy = -382.88198591 energy(sigma->0) = -382.84819812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4876506E-02 (-0.7513150E-03) number of electron 183.9999946 magnetization augmentation part 6.1485621 magnetization Broyden mixing: rms(total) = 0.15582E-01 rms(broyden)= 0.15543E-01 rms(prec ) = 0.21564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2697 3.1079 2.6540 1.3460 1.3460 1.0362 1.0362 1.0676 0.8719 0.5154 0.5154 0.4694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21911.27035764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81568108 PAW double counting = 19100.07370317 -18955.66274343 entropy T*S EENTRO = 0.05206783 eigenvalues EBANDS = -2157.83616196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83618072 eV energy without entropy = -382.88824855 energy(sigma->0) = -382.85353666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1088303E-01 (-0.3961373E-03) number of electron 183.9999946 magnetization augmentation part 6.1477002 magnetization Broyden mixing: rms(total) = 0.20102E-01 rms(broyden)= 0.20067E-01 rms(prec ) = 0.23331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2122 3.3803 2.5356 1.1725 1.1725 1.2067 1.2067 1.0439 0.6707 0.6707 0.5183 0.4846 0.4846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21920.67033380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88435443 PAW double counting = 19084.30350938 -18939.88429368 entropy T*S EENTRO = 0.05065173 eigenvalues EBANDS = -2148.52258205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84706375 eV energy without entropy = -382.89771549 energy(sigma->0) = -382.86394766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5834904E-03 (-0.2107581E-03) number of electron 183.9999946 magnetization augmentation part 6.1483725 magnetization Broyden mixing: rms(total) = 0.16514E-01 rms(broyden)= 0.16494E-01 rms(prec ) = 0.19798E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2339 3.7504 2.5084 1.4140 1.4140 1.1583 1.0733 0.9403 0.9403 0.7181 0.7181 0.4892 0.4892 0.4275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21922.11390093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89966541 PAW double counting = 19084.25148656 -18939.82998563 entropy T*S EENTRO = 0.05124207 eigenvalues EBANDS = -2147.09778496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84764724 eV energy without entropy = -382.89888932 energy(sigma->0) = -382.86472794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7924204E-02 (-0.2262423E-03) number of electron 183.9999946 magnetization augmentation part 6.1477871 magnetization Broyden mixing: rms(total) = 0.90040E-02 rms(broyden)= 0.89433E-02 rms(prec ) = 0.11104E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3355 4.8071 2.5351 2.2051 1.1261 1.1261 1.0867 1.0867 1.0053 0.8612 0.8612 0.5944 0.4914 0.4914 0.4187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21927.39035403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93668464 PAW double counting = 19083.94080865 -18939.51898585 entropy T*S EENTRO = 0.05204604 eigenvalues EBANDS = -2141.86740113 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85557145 eV energy without entropy = -382.90761748 energy(sigma->0) = -382.87292013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7312437E-02 (-0.1265521E-03) number of electron 183.9999946 magnetization augmentation part 6.1473292 magnetization Broyden mixing: rms(total) = 0.10784E-01 rms(broyden)= 0.10776E-01 rms(prec ) = 0.12045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3542 5.0926 2.4056 2.1691 1.5012 1.5012 1.1221 1.1221 0.9163 0.9163 0.8198 0.6728 0.6728 0.4842 0.4842 0.4323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21931.72587276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95552806 PAW double counting = 19080.27793144 -18935.85434125 entropy T*S EENTRO = 0.05155835 eigenvalues EBANDS = -2137.55931797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86288388 eV energy without entropy = -382.91444224 energy(sigma->0) = -382.88007000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5917129E-02 (-0.9946730E-04) number of electron 183.9999946 magnetization augmentation part 6.1475042 magnetization Broyden mixing: rms(total) = 0.36479E-02 rms(broyden)= 0.35988E-02 rms(prec ) = 0.45473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4019 5.6397 2.5009 2.5009 1.5246 1.5246 1.2826 1.0507 1.0507 0.9210 0.9210 0.8025 0.6559 0.6559 0.4826 0.4826 0.4345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21933.08539909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95394518 PAW double counting = 19083.33246525 -18938.90847487 entropy T*S EENTRO = 0.05200745 eigenvalues EBANDS = -2136.20497517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86880101 eV energy without entropy = -382.92080846 energy(sigma->0) = -382.88613683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4715233E-02 (-0.3208748E-04) number of electron 183.9999946 magnetization augmentation part 6.1475875 magnetization Broyden mixing: rms(total) = 0.36005E-02 rms(broyden)= 0.35972E-02 rms(prec ) = 0.41911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4755 6.5154 2.8839 2.4355 1.8175 1.8175 1.1777 1.1252 1.1252 0.9229 0.9229 0.8036 0.8036 0.6654 0.6654 0.4841 0.4841 0.4336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21934.30892337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95022295 PAW double counting = 19084.01575401 -18939.59137706 entropy T*S EENTRO = 0.05214299 eigenvalues EBANDS = -2134.98296600 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87351625 eV energy without entropy = -382.92565924 energy(sigma->0) = -382.89089724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3473661E-02 (-0.2122282E-04) number of electron 183.9999946 magnetization augmentation part 6.1476923 magnetization Broyden mixing: rms(total) = 0.19185E-02 rms(broyden)= 0.19167E-02 rms(prec ) = 0.23213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4896 7.0720 3.1872 2.3906 1.5848 1.5848 1.3525 1.2145 1.2145 0.9695 0.9695 0.8726 0.8726 0.7809 0.6732 0.6732 0.4838 0.4838 0.4337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21935.08346609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94446409 PAW double counting = 19083.93028686 -18939.50512305 entropy T*S EENTRO = 0.05203782 eigenvalues EBANDS = -2134.20681977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87698991 eV energy without entropy = -382.92902773 energy(sigma->0) = -382.89433585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1352742E-02 (-0.5239834E-05) number of electron 183.9999946 magnetization augmentation part 6.1475310 magnetization Broyden mixing: rms(total) = 0.15377E-02 rms(broyden)= 0.15364E-02 rms(prec ) = 0.18244E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 7.2645 3.5491 2.1679 2.1679 1.7011 1.7011 1.2453 1.2453 0.9097 0.9097 0.9447 0.9447 0.7581 0.7581 0.6716 0.6716 0.4839 0.4839 0.4336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21935.39395726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94395737 PAW double counting = 19084.97626519 -18940.55146385 entropy T*S EENTRO = 0.05203040 eigenvalues EBANDS = -2133.89680474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87834265 eV energy without entropy = -382.93037305 energy(sigma->0) = -382.89568612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1536368E-02 (-0.7232847E-05) number of electron 183.9999946 magnetization augmentation part 6.1473951 magnetization Broyden mixing: rms(total) = 0.11529E-02 rms(broyden)= 0.11520E-02 rms(prec ) = 0.13347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5358 7.5978 3.8120 2.1957 2.1957 1.7158 1.7158 1.2805 1.2805 0.9196 0.9196 0.9282 0.9282 0.8543 0.8543 0.7730 0.6717 0.6717 0.4839 0.4839 0.4336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21935.53087753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94101945 PAW double counting = 19085.97245822 -18941.54776717 entropy T*S EENTRO = 0.05198619 eigenvalues EBANDS = -2133.75832842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87987902 eV energy without entropy = -382.93186521 energy(sigma->0) = -382.89720775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6069927E-03 (-0.2044155E-05) number of electron 183.9999946 magnetization augmentation part 6.1473472 magnetization Broyden mixing: rms(total) = 0.74914E-03 rms(broyden)= 0.74741E-03 rms(prec ) = 0.86658E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5691 7.8927 4.0941 2.3254 2.3254 1.8253 1.8253 1.2001 1.2001 1.1511 1.1511 0.9325 0.9325 0.8747 0.8747 0.8006 0.8006 0.6722 0.6722 0.4839 0.4839 0.4336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21935.59512596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93996371 PAW double counting = 19086.48345510 -18942.05865078 entropy T*S EENTRO = 0.05192064 eigenvalues EBANDS = -2133.69367896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88048601 eV energy without entropy = -382.93240665 energy(sigma->0) = -382.89779289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.3894761E-03 (-0.2267836E-05) number of electron 183.9999946 magnetization augmentation part 6.1474653 magnetization Broyden mixing: rms(total) = 0.76953E-03 rms(broyden)= 0.76803E-03 rms(prec ) = 0.86310E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5951 8.0137 4.5878 2.3987 2.3987 2.0003 2.0003 1.0996 1.0996 1.2050 1.2050 0.9400 0.9400 0.9738 0.9738 0.9578 0.7745 0.7745 0.6734 0.6734 0.4839 0.4839 0.4336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21935.59909289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93827477 PAW double counting = 19086.32907175 -18941.90403750 entropy T*S EENTRO = 0.05190655 eigenvalues EBANDS = -2133.68862841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88087549 eV energy without entropy = -382.93278203 energy(sigma->0) = -382.89817767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2905277E-03 (-0.7370107E-06) number of electron 183.9999946 magnetization augmentation part 6.1474206 magnetization Broyden mixing: rms(total) = 0.49205E-03 rms(broyden)= 0.49185E-03 rms(prec ) = 0.56652E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6176 8.3043 4.9187 2.6098 2.6098 1.8217 1.8217 1.2112 1.2112 1.3613 1.3613 0.9335 0.9335 1.0048 1.0048 0.9686 0.6728 0.6728 0.7998 0.7998 0.7815 0.4839 0.4839 0.4336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21935.62501132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93848474 PAW double counting = 19086.60344881 -18942.17870364 entropy T*S EENTRO = 0.05190588 eigenvalues EBANDS = -2133.66292072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88116601 eV energy without entropy = -382.93307189 energy(sigma->0) = -382.89846797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1346045E-03 (-0.7360336E-06) number of electron 183.9999946 magnetization augmentation part 6.1473610 magnetization Broyden mixing: rms(total) = 0.35960E-03 rms(broyden)= 0.35912E-03 rms(prec ) = 0.40189E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6311 8.3086 5.4061 2.6645 2.6645 2.0246 2.0246 1.0350 1.0350 1.3118 1.3118 1.1908 1.1393 1.1393 0.9179 0.9179 0.8931 0.8931 0.6733 0.6733 0.7601 0.7601 0.4839 0.4839 0.4336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21935.64318663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93836900 PAW double counting = 19086.37145926 -18941.94674946 entropy T*S EENTRO = 0.05191489 eigenvalues EBANDS = -2133.64473792 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88130062 eV energy without entropy = -382.93321551 energy(sigma->0) = -382.89860558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8323438E-04 (-0.2729808E-06) number of electron 183.9999946 magnetization augmentation part 6.1473737 magnetization Broyden mixing: rms(total) = 0.21451E-03 rms(broyden)= 0.21345E-03 rms(prec ) = 0.24682E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6458 8.4715 5.6370 2.9733 2.5384 1.9469 1.9469 1.5104 1.3873 1.3873 1.1318 1.1318 1.1486 1.1486 0.9301 0.9301 0.8884 0.8884 0.6735 0.6735 0.8377 0.7815 0.7815 0.4839 0.4839 0.4336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21935.64788144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93823175 PAW double counting = 19086.26201668 -18941.83724185 entropy T*S EENTRO = 0.05194370 eigenvalues EBANDS = -2133.64008293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88138385 eV energy without entropy = -382.93332755 energy(sigma->0) = -382.89869842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3835358E-04 (-0.2550300E-06) number of electron 183.9999946 magnetization augmentation part 6.1474177 magnetization Broyden mixing: rms(total) = 0.18452E-03 rms(broyden)= 0.18440E-03 rms(prec ) = 0.20330E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6286 8.4720 5.7195 2.9695 2.5019 2.1702 2.1702 1.3936 1.3936 1.3921 1.0656 1.0656 1.1182 1.1182 0.9321 0.9321 0.9700 0.9700 0.8712 0.8712 0.6736 0.6736 0.7488 0.7488 0.4839 0.4839 0.4336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21935.65452943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93807641 PAW double counting = 19086.11896036 -18941.69409549 entropy T*S EENTRO = 0.05193864 eigenvalues EBANDS = -2133.63340293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88142221 eV energy without entropy = -382.93336084 energy(sigma->0) = -382.89873509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1874677E-04 (-0.7685340E-07) number of electron 183.9999946 magnetization augmentation part 6.1474161 magnetization Broyden mixing: rms(total) = 0.17059E-03 rms(broyden)= 0.17056E-03 rms(prec ) = 0.18752E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6634 8.5594 6.0850 3.3148 2.3434 2.2401 2.2401 1.5271 1.5271 1.4416 1.4416 1.0750 1.0750 1.1362 1.1362 0.9333 0.9333 0.4839 0.4839 0.4336 0.6735 0.6735 0.8809 0.8809 0.9366 0.9366 0.7594 0.7594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21935.66107621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93818357 PAW double counting = 19086.11053360 -18941.68569909 entropy T*S EENTRO = 0.05194084 eigenvalues EBANDS = -2133.62695390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88144095 eV energy without entropy = -382.93338180 energy(sigma->0) = -382.89875457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2673722E-04 (-0.1097937E-06) number of electron 183.9999946 magnetization augmentation part 6.1474018 magnetization Broyden mixing: rms(total) = 0.74017E-04 rms(broyden)= 0.73924E-04 rms(prec ) = 0.83995E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6861 8.7105 6.4460 3.7583 2.4797 2.3981 2.0054 2.0054 1.4606 1.4606 1.0852 1.0852 1.2444 1.2444 0.9335 0.9335 1.0060 1.0060 0.4839 0.4839 0.4336 0.6735 0.6735 0.8700 0.8700 0.9972 0.9476 0.7566 0.7566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21935.67279869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93836504 PAW double counting = 19086.05561734 -18941.63084415 entropy T*S EENTRO = 0.05193806 eigenvalues EBANDS = -2133.61537552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88146769 eV energy without entropy = -382.93340575 energy(sigma->0) = -382.89878038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7216551E-05 (-0.5711246E-07) number of electron 183.9999946 magnetization augmentation part 6.1474018 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.74992464 -Hartree energ DENC = -21935.67544124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93838301 PAW double counting = 19086.03726534 -18941.61250346 entropy T*S EENTRO = 0.05193605 eigenvalues EBANDS = -2133.61274485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88147491 eV energy without entropy = -382.93341095 energy(sigma->0) = -382.89878692 -------------------------------------------------------------------------------------------------------- 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 -57.5328 2 -57.3737 3 -57.9329 4 -57.6409 5 -57.4933 6 -58.0747 7 -92.9992 8 -93.4793 9 -92.9651 10 -92.7012 11 -92.7234 12 -93.1945 13 -93.6150 14 -93.1399 15 -92.7980 16 -92.7489 17 -79.3126 18 -79.6319 19 -80.3913 20 -80.2054 21 -79.7069 22 -79.8609 23 -80.5599 24 -80.3127 25 -71.9238 26 -72.2054 27 -72.1600 28 -71.9236 29 -72.1368 30 -72.2874 31 -41.6545 32 -41.5592 33 -43.3628 34 -41.1705 35 -41.1246 36 -41.2309 37 -41.7317 38 -41.7669 39 -41.6993 40 -44.7164 41 -44.6526 42 -39.6669 43 -39.7164 44 -39.7418 45 -39.6031 46 -39.7019 47 -39.7953 48 -42.9138 49 -42.9357 50 -42.9504 51 -42.8630 52 -41.8542 53 -41.7945 54 -43.6887 55 -41.5060 56 -41.6165 57 -41.5948 58 -41.8638 59 -41.8869 60 -41.8344 61 -44.8788 62 -44.7700 63 -39.9430 64 -39.8507 65 -39.8237 66 -39.8161 67 -39.6976 68 -39.7798 69 -42.9137 70 -42.9148 71 -43.0000 72 -43.0148 E-fermi : -5.1583 XC(G=0): -1.0155 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1216 2.00000 2 -24.9664 2.00000 3 -24.5665 2.00000 4 -24.4095 2.00000 5 -24.2835 2.00000 6 -24.0068 2.00000 7 -23.7497 2.00000 8 -23.4726 2.00000 9 -20.6884 2.00000 10 -20.4898 2.00000 11 -20.3552 2.00000 12 -20.3130 2.00000 13 -19.5377 2.00000 14 -19.4968 2.00000 15 -17.4061 2.00000 16 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0.031 -0.006 -3.068 1.327 -0.075 -0.160 0.036 -0.008 -0.018 0.004 0.099 -0.075 1.590 -0.000 -0.005 0.137 -0.003 0.005 0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.005 0.001 1.601 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 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 4739.30025 4848.14156 5991.29549 728.53208 -489.82822 1159.71524 Hartree 6691.82756 6969.97898 8273.86725 639.14275 -416.99345 1123.52412 E(xc) -724.31942 -724.86575 -724.63006 0.19132 -0.30761 -0.01643 Local -13419.59121-13806.78304-16236.85413 -1363.14143 885.75854 -2287.60451 n-local -66.23763 -61.30049 -63.72472 -0.67077 -0.04449 -2.00901 augment 10.84674 10.05304 10.00282 -0.30713 1.40570 0.01238 Kinetic 2751.26871 2743.11002 2727.13009 -1.13704 20.63197 8.85029 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.1422560 -8.9029234 -10.1505222 2.6097890 0.6224337 2.4720907 in kB -0.7374032 -1.5848958 -1.8069930 0.4645939 0.1108055 0.4400809 external PRESSURE = -1.3764306 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 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0.284E-13 -.426E-13 0.483E-12 -.348E+02 0.537E+02 0.329E+02 -.114E-02 0.543E-03 0.820E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.71543 10.50551 5.10307 -0.012239 0.002768 -0.002995 8.27528 7.90220 4.37149 0.001249 -0.003663 0.002217 4.36879 9.08064 3.62215 0.001017 0.004083 -0.002351 19.15845 12.83666 7.08660 0.111826 -0.106240 -0.044060 16.37421 11.70859 7.26948 0.223355 -0.135562 -0.131149 17.59272 15.55098 7.08397 -0.000730 -0.001990 0.002754 8.33408 9.76674 4.47686 -0.065285 -0.024450 -0.035441 5.31576 10.67489 3.88889 -0.015881 0.010131 -0.005259 11.06934 10.75481 5.61094 -0.067927 -0.095315 0.022394 13.68006 9.44070 5.55888 -0.306333 -0.515290 -0.304616 11.49671 8.39468 7.49501 0.006961 0.044661 -0.048210 18.00436 11.56295 6.40270 -0.106326 -0.017093 0.304191 19.02635 14.55304 6.40940 0.096509 0.022624 0.016251 18.81844 8.47260 6.31209 0.020420 0.014877 0.031752 16.86929 6.45204 5.25778 -0.004429 -0.008917 0.029639 16.71828 7.36848 8.18651 0.021752 0.019115 0.047113 8.71075 10.42562 3.00814 -0.002192 -0.008489 -0.010545 9.52500 10.17605 5.54263 -0.070016 0.064885 0.037390 6.05019 11.19529 2.47554 -0.003732 0.010529 0.000488 4.25396 11.89630 4.29330 -0.007229 -0.006588 0.005983 17.81319 11.70743 4.76062 -0.021808 0.047847 0.129834 18.51288 10.03311 6.72697 0.151645 0.108533 -0.003422 18.89246 14.32626 4.75511 0.008284 0.017953 -0.017454 20.45000 15.37876 6.64640 0.059119 0.126114 -0.048510 12.07870 9.47403 6.24599 0.169878 -0.001417 -0.229695 10.63186 9.16528 8.76961 -0.010708 -0.051948 0.024855 14.11621 11.09801 5.48445 -0.256845 0.208933 0.520408 17.45472 7.43829 6.58748 0.000381 -0.010169 -0.013546 17.77970 7.74573 9.48498 -0.025697 -0.041298 -0.012020 17.91862 5.19869 4.69660 0.012755 -0.006485 0.003428 6.36779 9.93312 5.98043 -0.000742 0.001532 -0.002191 6.95160 11.52202 5.46582 0.000366 -0.003203 -0.005509 7.94574 10.82969 2.54767 -0.005225 0.001574 -0.006057 8.12035 7.44182 5.35888 -0.003055 -0.000927 0.001489 9.22667 7.52085 3.97010 -0.001706 0.000746 0.001431 7.47199 7.56024 3.70104 0.000592 0.002406 0.000702 3.57320 9.20482 2.87153 0.000106 0.001313 -0.001491 3.90287 8.72635 4.55529 -0.001373 0.003629 -0.001838 5.04082 8.28427 3.26835 -0.002996 -0.004383 -0.001722 5.49431 11.65444 1.82629 -0.003613 0.001454 0.004059 3.40276 11.64889 4.68491 0.003614 -0.008602 0.001975 11.55904 11.14591 4.26546 -0.071450 -0.007422 -0.047135 11.04623 11.92554 6.53407 0.009204 0.029876 0.005696 14.46402 8.45512 6.38988 -0.039427 0.240389 -0.152054 13.80479 9.04481 4.11680 -0.167773 -0.220037 0.094744 10.56027 7.41684 6.88415 -0.078452 -0.105998 0.031496 12.69353 7.72154 8.07193 -0.008040 -0.014349 0.013930 9.68414 9.49241 8.60112 -0.029236 0.023210 0.017873 11.11455 9.77212 9.42725 -0.005796 0.021128 0.018972 14.97210 11.32208 4.99871 0.349996 0.189596 -0.533098 14.18475 11.53325 6.40725 -0.194951 0.091892 -0.172961 18.96989 12.83788 8.17243 0.167549 0.042487 0.030631 20.16865 12.45302 6.90331 0.360013 0.157094 0.084908 18.19120 12.53924 4.40021 -0.074126 -0.016216 0.025313 16.29656 11.50888 8.34209 0.349553 0.242636 0.177974 15.93155 10.83516 6.79866 -0.625159 -0.197985 0.010402 15.82886 12.61980 6.98351 -0.035914 -0.092547 0.129409 17.57006 16.56001 6.64307 0.005466 -0.009999 -0.001718 17.65346 15.66349 8.17799 0.011476 -0.005470 -0.003706 16.62934 15.07082 6.85681 0.000355 -0.009780 -0.006136 19.12981 15.07546 4.18644 -0.004544 0.007809 -0.036154 20.45811 16.07545 7.31848 0.019556 0.060754 0.023205 19.16044 8.38078 4.86172 0.012379 -0.028296 -0.035163 19.99206 8.07468 7.13665 0.043417 -0.049501 0.009234 15.61647 5.81322 5.75084 -0.002158 -0.009196 0.000799 16.62309 7.31096 4.06728 -0.002495 0.014541 -0.019830 15.60943 8.35962 8.29769 0.038097 -0.014347 0.045882 16.19790 5.98184 8.35954 0.007603 -0.013892 -0.001836 17.96755 8.71737 9.71322 0.017742 0.029786 0.015508 18.58684 7.16427 9.68825 0.067208 -0.020437 0.028445 18.65737 5.42126 4.03310 -0.008905 -0.009112 0.006829 18.20438 4.44237 5.31527 -0.004929 0.009705 -0.021732 ----------------------------------------------------------------------------------- total drift: -0.009420 -0.027098 -0.027350 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.8814749070 eV energy without entropy= -382.9334109531 energy(sigma->0) = -382.89878692 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.177 2 0.672 1.504 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.674 1.511 0.014 2.198 5 0.675 1.526 0.018 2.219 6 0.671 1.504 0.017 2.193 7 0.667 0.961 0.335 1.964 8 0.672 0.958 0.317 1.948 9 0.679 0.962 0.267 1.907 10 0.683 0.992 0.240 1.915 11 0.680 0.986 0.238 1.904 12 0.667 0.975 0.346 1.988 13 0.673 0.964 0.322 1.958 14 0.674 0.968 0.276 1.918 15 0.679 0.981 0.236 1.896 16 0.680 0.981 0.237 1.898 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.214 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.945 0.010 4.199 22 1.233 2.981 0.004 4.219 23 1.242 2.953 0.010 4.205 24 1.245 2.946 0.011 4.202 25 0.974 2.197 0.006 3.177 26 0.963 2.237 0.014 3.214 27 0.980 2.228 0.016 3.224 28 0.975 2.195 0.006 3.176 29 0.961 2.243 0.014 3.218 30 0.964 2.233 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 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 0.164 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 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.150 45 0.151 0.001 0.000 0.151 46 0.153 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.163 0.004 0.000 0.168 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.160 0.002 0.000 0.162 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.165 0.003 0.000 0.168 57 0.162 0.002 0.000 0.165 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 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.166 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.14 55.86 3.06 92.06 total amount of memory used by VASP MPI-rank0 563046. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8014. 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): 716.505 User time (sec): 635.138 System time (sec): 81.368 Elapsed time (sec): 717.731 Maximum memory used (kb): 1305420. Average memory used (kb): N/A Minor page faults: 401527 Major page faults: 0 Voluntary context switches: 14363