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 00:32:39 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 0.637 0.641 0.472- 53 1.10 52 1.10 12 1.84 13 1.85 5 0.546 0.586 0.482- 56 1.08 57 1.08 55 1.11 12 1.83 6 0.587 0.778 0.472- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.278 0.488 0.298- 17 1.65 18 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 0.537 0.374- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.456 0.470 0.372- 45 1.46 44 1.49 25 1.71 27 1.80 11 0.383 0.420 0.499- 46 1.49 47 1.49 26 1.72 25 1.75 12 0.600 0.578 0.426- 22 1.63 21 1.66 5 1.83 4 1.84 13 0.634 0.727 0.428- 24 1.67 23 1.68 4 1.85 6 1.87 14 0.627 0.424 0.421- 64 1.49 63 1.50 22 1.65 28 1.73 15 0.562 0.323 0.351- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.557 0.369 0.546- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.290 0.521 0.200- 33 0.98 7 1.65 18 0.318 0.509 0.369- 9 1.65 7 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 0.316- 54 0.99 12 1.66 22 0.617 0.502 0.449- 12 1.63 14 1.65 23 0.630 0.716 0.317- 61 0.97 13 1.68 24 0.682 0.769 0.443- 62 0.97 13 1.67 25 0.403 0.474 0.417- 10 1.71 11 1.75 9 1.75 26 0.354 0.458 0.584- 48 1.02 49 1.02 11 1.72 27 0.472 0.556 0.368- 51 0.99 50 1.00 10 1.80 28 0.582 0.372 0.439- 14 1.73 15 1.76 16 1.76 29 0.593 0.387 0.632- 69 1.02 70 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 0.542 0.170- 17 0.98 34 0.271 0.372 0.357- 2 1.10 35 0.307 0.376 0.264- 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 0.583 0.312- 20 0.97 42 0.385 0.557 0.284- 9 1.49 43 0.368 0.596 0.435- 9 1.49 44 0.482 0.422 0.427- 10 1.49 45 0.460 0.454 0.277- 10 1.46 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 0.500 0.567 0.336- 27 1.00 51 0.476 0.576 0.428- 27 0.99 52 0.632 0.642 0.545- 4 1.10 53 0.671 0.622 0.460- 4 1.10 54 0.607 0.627 0.293- 21 0.99 55 0.542 0.574 0.554- 5 1.11 56 0.530 0.543 0.452- 5 1.08 57 0.527 0.631 0.465- 5 1.08 58 0.586 0.828 0.443- 6 1.10 59 0.589 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 1.50 64 0.666 0.404 0.476- 14 1.49 65 0.521 0.291 0.384- 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 0.558- 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 0.355- 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) 0.223731890 0.525301320 0.340033930 0.275723640 0.395134290 0.291214390 0.145504780 0.454054240 0.241297960 0.637255930 0.640909470 0.472459230 0.545763640 0.586481200 0.481996960 0.586518780 0.777616360 0.472478340 0.277695530 0.488343550 0.298274170 0.177050830 0.533772000 0.259041050 0.369137210 0.537498240 0.374112060 0.455643930 0.469666480 0.371584120 0.383358520 0.420315520 0.499079510 0.599642730 0.577532960 0.425666210 0.634185120 0.727134070 0.427757560 0.627271060 0.423941830 0.421120850 0.562484380 0.322512390 0.350780790 0.557315050 0.368510520 0.545788950 0.290269430 0.521374930 0.200425590 0.317650080 0.508732980 0.369266330 0.201560530 0.559715490 0.164839140 0.141700800 0.594850470 0.285985660 0.594014160 0.585064460 0.316288350 0.616639380 0.501976070 0.448729070 0.629816320 0.716322850 0.317227840 0.681665210 0.768616290 0.443408120 0.403229600 0.474297970 0.416696840 0.354405570 0.458208310 0.584010280 0.471646520 0.556178430 0.367950480 0.581980880 0.371893300 0.439315290 0.592554330 0.387286210 0.632383520 0.597424920 0.259940560 0.313343510 0.212141210 0.496669520 0.398520690 0.231594160 0.576120680 0.364225960 0.264737520 0.541507980 0.169673890 0.270565650 0.372136050 0.357042600 0.307437260 0.376078310 0.264467100 0.248941760 0.378013820 0.246531250 0.118987480 0.460255800 0.191245710 0.129978840 0.436316360 0.303506470 0.167918930 0.414255010 0.217700670 0.183042500 0.582723310 0.121554510 0.113312450 0.582523120 0.312092890 0.385404410 0.557447880 0.284425840 0.368034520 0.596257250 0.435305860 0.482139270 0.421850410 0.426736090 0.460471640 0.454472000 0.276829290 0.352015330 0.371181730 0.458582040 0.422995790 0.386118820 0.537953630 0.322761120 0.474641210 0.573210100 0.370352850 0.488569550 0.628152880 0.500114080 0.566566280 0.335863460 0.476004500 0.575680170 0.428090760 0.632269900 0.641962630 0.545277290 0.670978760 0.622013710 0.460144040 0.606799720 0.627119380 0.293499700 0.541563870 0.573531530 0.553600700 0.530266160 0.543332620 0.452361330 0.527319230 0.631206350 0.464701430 0.585751440 0.828086030 0.443061890 0.588557580 0.783153030 0.545419160 0.554433300 0.753508560 0.457313020 0.637806280 0.753808660 0.279323710 0.682047410 0.803617090 0.488048510 0.638800970 0.419030320 0.324303340 0.666456590 0.403747840 0.475912230 0.520635290 0.290654670 0.383566390 0.554211320 0.365554260 0.271232680 0.520321090 0.417943160 0.552855820 0.540040410 0.299105710 0.557503580 0.599053220 0.435951880 0.647714690 0.619641500 0.358156720 0.645975290 0.622007840 0.271050910 0.269151130 0.606923970 0.222199900 0.354574410 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) 0.22373189 0.52530132 0.34003393 0.27572364 0.39513429 0.29121439 0.14550478 0.45405424 0.24129796 0.63725593 0.64090947 0.47245923 0.54576364 0.58648120 0.48199696 0.58651878 0.77761636 0.47247834 0.27769553 0.48834355 0.29827417 0.17705083 0.53377200 0.25904105 0.36913721 0.53749824 0.37411206 0.45564393 0.46966648 0.37158412 0.38335852 0.42031552 0.49907951 0.59964273 0.57753296 0.42566621 0.63418512 0.72713407 0.42775756 0.62727106 0.42394183 0.42112085 0.56248438 0.32251239 0.35078079 0.55731505 0.36851052 0.54578895 0.29026943 0.52137493 0.20042559 0.31765008 0.50873298 0.36926633 0.20156053 0.55971549 0.16483914 0.14170080 0.59485047 0.28598566 0.59401416 0.58506446 0.31628835 0.61663938 0.50197607 0.44872907 0.62981632 0.71632285 0.31722784 0.68166521 0.76861629 0.44340812 0.40322960 0.47429797 0.41669684 0.35440557 0.45820831 0.58401028 0.47164652 0.55617843 0.36795048 0.58198088 0.37189330 0.43931529 0.59255433 0.38728621 0.63238352 0.59742492 0.25994056 0.31334351 0.21214121 0.49666952 0.39852069 0.23159416 0.57612068 0.36422596 0.26473752 0.54150798 0.16967389 0.27056565 0.37213605 0.35704260 0.30743726 0.37607831 0.26446710 0.24894176 0.37801382 0.24653125 0.11898748 0.46025580 0.19124571 0.12997884 0.43631636 0.30350647 0.16791893 0.41425501 0.21770067 0.18304250 0.58272331 0.12155451 0.11331245 0.58252312 0.31209289 0.38540441 0.55744788 0.28442584 0.36803452 0.59625725 0.43530586 0.48213927 0.42185041 0.42673609 0.46047164 0.45447200 0.27682929 0.35201533 0.37118173 0.45858204 0.42299579 0.38611882 0.53795363 0.32276112 0.47464121 0.57321010 0.37035285 0.48856955 0.62815288 0.50011408 0.56656628 0.33586346 0.47600450 0.57568017 0.42809076 0.63226990 0.64196263 0.54527729 0.67097876 0.62201371 0.46014404 0.60679972 0.62711938 0.29349970 0.54156387 0.57353153 0.55360070 0.53026616 0.54333262 0.45236133 0.52731923 0.63120635 0.46470143 0.58575144 0.82808603 0.44306189 0.58855758 0.78315303 0.54541916 0.55443330 0.75350856 0.45731302 0.63780628 0.75380866 0.27932371 0.68204741 0.80361709 0.48804851 0.63880097 0.41903032 0.32430334 0.66645659 0.40374784 0.47591223 0.52063529 0.29065467 0.38356639 0.55421132 0.36555426 0.27123268 0.52032109 0.41794316 0.55285582 0.54004041 0.29910571 0.55750358 0.59905322 0.43595188 0.64771469 0.61964150 0.35815672 0.64597529 0.62200784 0.27105091 0.26915113 0.60692397 0.22219990 0.35457441 position of ions in cartesian coordinates (Angst): 6.71195670 10.50602640 5.10050895 8.27170920 7.90268580 4.36821585 4.36514340 9.08108480 3.61946940 19.11767790 12.81818940 7.08688845 16.37290920 11.72962400 7.22995440 17.59556340 15.55232720 7.08717510 8.33086590 9.76687100 4.47411255 5.31152490 10.67544000 3.88561575 11.07411630 10.74996480 5.61168090 13.66931790 9.39332960 5.57376180 11.50075560 8.40631040 7.48619265 17.98928190 11.55065920 6.38499315 19.02555360 14.54268140 6.41636340 18.81813180 8.47883660 6.31681275 16.87453140 6.45024780 5.26171185 16.71945150 7.37021040 8.18683425 8.70808290 10.42749860 3.00638385 9.52950240 10.17465960 5.53899495 6.04681590 11.19430980 2.47258710 4.25102400 11.89700940 4.28978490 17.82042480 11.70128920 4.74432525 18.49918140 10.03952140 6.73093605 18.89448960 14.32645700 4.75841760 20.44995630 15.37232580 6.65112180 12.09688800 9.48595940 6.25045260 10.63216710 9.16416620 8.76015420 14.14939560 11.12356860 5.51925720 17.45942640 7.43786600 6.58972935 17.77662990 7.74572420 9.48575280 17.92274760 5.19881120 4.70015265 6.36423630 9.93339040 5.97781035 6.94782480 11.52241360 5.46338940 7.94212560 10.83015960 2.54510835 8.11696950 7.44272100 5.35563900 9.22311780 7.52156620 3.96700650 7.46825280 7.56027640 3.69796875 3.56962440 9.20511600 2.86868565 3.89936520 8.72632720 4.55259705 5.03756790 8.28510020 3.26551005 5.49127500 11.65446620 1.82331765 3.39937350 11.65046240 4.68139335 11.56213230 11.14895760 4.26638760 11.04103560 11.92514500 6.52958790 14.46417810 8.43700820 6.40104135 13.81414920 9.08944000 4.15243935 10.56045990 7.42363460 6.87873060 12.68987370 7.72237640 8.06930445 9.68283360 9.49282420 8.59815150 11.11058550 9.77139100 9.42229320 15.00342240 11.33132560 5.03795190 14.28013500 11.51360340 6.42136140 18.96809700 12.83925260 8.17915935 20.12936280 12.44027420 6.90216060 18.20399160 12.54238760 4.40249550 16.24691610 11.47063060 8.30401050 15.90798480 10.86665240 6.78541995 15.81957690 12.62412700 6.97052145 17.57254320 16.56172060 6.64592835 17.65672740 15.66306060 8.18128740 16.63299900 15.07017120 6.85969530 19.13418840 15.07617320 4.18985565 20.46142230 16.07234180 7.32072765 19.16402910 8.38060640 4.86455010 19.99369770 8.07495680 7.13868345 15.61905870 5.81309340 5.75349585 16.62633960 7.31108520 4.06849020 15.60963270 8.35886320 8.29283730 16.20121230 5.98211420 8.36255370 17.97159660 8.71903760 9.71572035 18.58924500 7.16313440 9.68962935 18.66023520 5.42101820 4.03726695 18.20771910 4.44399800 5.31861615 -------------------------------------------------------------------------------------------------------- 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 563035. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8003. 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 2403 Maximum index for augmentation-charges 1427 (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) : 0.1455279E+04 (-0.4428305E+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 = 15604.57945364 -Hartree energ DENC = -21113.83920735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.96662518 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00786481 eigenvalues EBANDS = -1106.26988167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1455.27907718 eV energy without entropy = 1455.28694198 energy(sigma->0) = 1455.28169878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1219145E+04 (-0.1143759E+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 = 15604.57945364 -Hartree energ DENC = -21113.83920735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.96662518 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06698506 eigenvalues EBANDS = -2325.48947877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 236.13432994 eV energy without entropy = 236.06734489 energy(sigma->0) = 236.11200159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5976961E+03 (-0.5943647E+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 = 15604.57945364 -Hartree energ DENC = -21113.83920735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.96662518 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02080993 eigenvalues EBANDS = -2923.13936777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.56173419 eV energy without entropy = -361.58254411 energy(sigma->0) = -361.56867083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7107479E+02 (-0.7078569E+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 = 15604.57945364 -Hartree energ DENC = -21113.83920735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.96662518 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03371366 eigenvalues EBANDS = -2994.22706116 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.63652384 eV energy without entropy = -432.67023751 energy(sigma->0) = -432.64776173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1581505E+01 (-0.1578626E+01) number of electron 183.9999894 magnetization augmentation part 8.2884966 magnetization Broyden mixing: rms(total) = 0.42822E+01 rms(broyden)= 0.42798E+01 rms(prec ) = 0.44420E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21113.83920735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.96662518 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03415482 eigenvalues EBANDS = -2995.80900762 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.21802915 eV energy without entropy = -434.25218396 energy(sigma->0) = -434.22941409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4602541E+02 (-0.1483664E+02) number of electron 183.9999923 magnetization augmentation part 6.3894975 magnetization Broyden mixing: rms(total) = 0.20937E+01 rms(broyden)= 0.20930E+01 rms(prec ) = 0.21319E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1533 1.1533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21542.75250860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.19592673 PAW double counting = 10168.56697828 -10023.09435151 entropy T*S EENTRO = 0.04247188 eigenvalues EBANDS = -2540.97229800 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.19262199 eV energy without entropy = -388.23509386 energy(sigma->0) = -388.20677928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3479358E+01 (-0.1316115E+01) number of electron 183.9999927 magnetization augmentation part 6.1019295 magnetization Broyden mixing: rms(total) = 0.10447E+01 rms(broyden)= 0.10445E+01 rms(prec ) = 0.10700E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 1.2888 1.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21686.47898388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.35522617 PAW double counting = 15143.51804027 -14998.77937663 entropy T*S EENTRO = 0.03144262 eigenvalues EBANDS = -2401.18077218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.71326440 eV energy without entropy = -384.74470701 energy(sigma->0) = -384.72374527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1443547E+01 (-0.2433274E+00) number of electron 183.9999925 magnetization augmentation part 6.1971183 magnetization Broyden mixing: rms(total) = 0.43402E+00 rms(broyden)= 0.43396E+00 rms(prec ) = 0.45263E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4736 2.2689 1.0759 1.0759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21761.71869336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.33529377 PAW double counting = 17415.45441428 -17270.94022286 entropy T*S EENTRO = 0.03044613 eigenvalues EBANDS = -2328.25211432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26971712 eV energy without entropy = -383.30016325 energy(sigma->0) = -383.27986583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5386284E+00 (-0.1118909E+00) number of electron 183.9999925 magnetization augmentation part 6.1689033 magnetization Broyden mixing: rms(total) = 0.11921E+00 rms(broyden)= 0.11909E+00 rms(prec ) = 0.13836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 2.2877 1.1283 0.9609 0.9609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21845.05548667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45841309 PAW double counting = 19115.46572938 -18971.26425515 entropy T*S EENTRO = 0.01733761 eigenvalues EBANDS = -2248.17398618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.73108869 eV energy without entropy = -382.74842630 energy(sigma->0) = -382.73686789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.8413070E-01 (-0.1379220E-01) number of electron 183.9999926 magnetization augmentation part 6.1595021 magnetization Broyden mixing: rms(total) = 0.79278E-01 rms(broyden)= 0.79226E-01 rms(prec ) = 0.96785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3036 2.2172 1.4346 1.0564 1.0564 0.7533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21864.02850120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93413284 PAW double counting = 19179.03867989 -19034.80673195 entropy T*S EENTRO = 0.04332107 eigenvalues EBANDS = -2229.64901787 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.64695799 eV energy without entropy = -382.69027905 energy(sigma->0) = -382.66139834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2323797E-01 (-0.9896663E-02) number of electron 183.9999925 magnetization augmentation part 6.1569524 magnetization Broyden mixing: rms(total) = 0.79942E-01 rms(broyden)= 0.79789E-01 rms(prec ) = 0.94551E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 2.2702 1.3385 1.0273 1.0273 0.8684 0.5087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21881.26153968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22583141 PAW double counting = 19172.34323476 -19028.04946406 entropy T*S EENTRO = 0.04024591 eigenvalues EBANDS = -2212.74318760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.62372002 eV energy without entropy = -382.66396593 energy(sigma->0) = -382.63713532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1608906E-01 (-0.8122989E-02) number of electron 183.9999926 magnetization augmentation part 6.1572873 magnetization Broyden mixing: rms(total) = 0.61748E-01 rms(broyden)= 0.61571E-01 rms(prec ) = 0.75534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1643 2.1572 1.7029 1.0365 1.0365 0.9240 0.9240 0.3688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21886.95037405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34945291 PAW double counting = 19188.37584224 -19044.07582509 entropy T*S EENTRO = 0.04699496 eigenvalues EBANDS = -2207.17488118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60763096 eV energy without entropy = -382.65462592 energy(sigma->0) = -382.62329595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2325397E-02 (-0.1949484E-01) number of electron 183.9999925 magnetization augmentation part 6.1512526 magnetization Broyden mixing: rms(total) = 0.87465E-01 rms(broyden)= 0.87241E-01 rms(prec ) = 0.10056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1995 2.4183 2.4183 1.1327 1.1327 0.8977 0.6225 0.6225 0.3514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21899.21593776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54643280 PAW double counting = 19171.14232389 -19026.81329983 entropy T*S EENTRO = 0.04539698 eigenvalues EBANDS = -2195.13138088 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60530557 eV energy without entropy = -382.65070254 energy(sigma->0) = -382.62043789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2270550E-01 (-0.6963629E-02) number of electron 183.9999926 magnetization augmentation part 6.1524986 magnetization Broyden mixing: rms(total) = 0.38245E-01 rms(broyden)= 0.38040E-01 rms(prec ) = 0.47292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2005 2.6634 2.6634 1.0771 1.0771 0.9526 0.9526 0.6346 0.3917 0.3917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21918.00055180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82683214 PAW double counting = 19158.57138897 -19014.19508661 entropy T*S EENTRO = 0.04533375 eigenvalues EBANDS = -2176.65167575 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58260006 eV energy without entropy = -382.62793381 energy(sigma->0) = -382.59771131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4688207E-04 (-0.1287752E-02) number of electron 183.9999926 magnetization augmentation part 6.1516277 magnetization Broyden mixing: rms(total) = 0.24333E-01 rms(broyden)= 0.24286E-01 rms(prec ) = 0.31418E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1984 2.9609 2.6082 1.0103 1.0103 1.0198 1.0198 0.7963 0.7963 0.3811 0.3811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21928.31716709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96459653 PAW double counting = 19147.45448362 -19003.06273595 entropy T*S EENTRO = 0.04665754 eigenvalues EBANDS = -2166.48964084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58264695 eV energy without entropy = -382.62930449 energy(sigma->0) = -382.59819946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6357208E-02 (-0.5569306E-03) number of electron 183.9999926 magnetization augmentation part 6.1505054 magnetization Broyden mixing: rms(total) = 0.15774E-01 rms(broyden)= 0.15686E-01 rms(prec ) = 0.21541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 3.5701 2.5048 1.4255 1.4255 0.9916 0.9916 0.9171 0.7896 0.7896 0.3798 0.3798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21936.71520916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.04508014 PAW double counting = 19132.31265888 -18987.91454564 entropy T*S EENTRO = 0.04919419 eigenvalues EBANDS = -2158.18734180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58900415 eV energy without entropy = -382.63819834 energy(sigma->0) = -382.60540222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1164391E-01 (-0.4726232E-03) number of electron 183.9999926 magnetization augmentation part 6.1493605 magnetization Broyden mixing: rms(total) = 0.13389E-01 rms(broyden)= 0.13345E-01 rms(prec ) = 0.16504E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3801 4.3266 2.4519 2.4519 1.0320 1.0320 1.1009 1.1009 0.9659 0.6703 0.6703 0.3793 0.3793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21947.63423203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.12531219 PAW double counting = 19116.93003150 -18972.52562260 entropy T*S EENTRO = 0.05047383 eigenvalues EBANDS = -2147.36777018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60064806 eV energy without entropy = -382.65112189 energy(sigma->0) = -382.61747267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8603832E-02 (-0.4991791E-03) number of electron 183.9999926 magnetization augmentation part 6.1490746 magnetization Broyden mixing: rms(total) = 0.19900E-01 rms(broyden)= 0.19869E-01 rms(prec ) = 0.22248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3027 4.4491 2.4542 2.4542 1.0227 1.0227 1.0496 1.0496 1.0623 0.6503 0.6503 0.3758 0.3758 0.3187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21953.39675412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.15663512 PAW double counting = 19112.23365353 -18967.82903583 entropy T*S EENTRO = 0.05044695 eigenvalues EBANDS = -2141.64535678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60925189 eV energy without entropy = -382.65969885 energy(sigma->0) = -382.62606754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7500354E-03 (-0.1152889E-03) number of electron 183.9999926 magnetization augmentation part 6.1499062 magnetization Broyden mixing: rms(total) = 0.12878E-01 rms(broyden)= 0.12868E-01 rms(prec ) = 0.14493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 4.6842 2.4435 2.4435 1.0434 1.0434 1.0797 1.0797 1.0027 0.7015 0.7015 0.3792 0.3792 0.4491 0.4491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21954.00557796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.15764904 PAW double counting = 19112.19911031 -18967.79356623 entropy T*S EENTRO = 0.05086641 eigenvalues EBANDS = -2141.03964273 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61000193 eV energy without entropy = -382.66086833 energy(sigma->0) = -382.62695740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3088576E-02 (-0.5006685E-04) number of electron 183.9999926 magnetization augmentation part 6.1499521 magnetization Broyden mixing: rms(total) = 0.10699E-01 rms(broyden)= 0.10684E-01 rms(prec ) = 0.12055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3447 5.2836 2.4408 2.4408 1.3559 1.3559 0.9992 0.9992 1.1213 0.9826 0.6299 0.6299 0.5862 0.5862 0.3795 0.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21955.19730214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.16227386 PAW double counting = 19114.94441637 -18970.53833033 entropy T*S EENTRO = 0.05114895 eigenvalues EBANDS = -2139.85645645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61309050 eV energy without entropy = -382.66423946 energy(sigma->0) = -382.63014016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7492136E-02 (-0.5336009E-04) number of electron 183.9999926 magnetization augmentation part 6.1497215 magnetization Broyden mixing: rms(total) = 0.47667E-02 rms(broyden)= 0.47350E-02 rms(prec ) = 0.56583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4035 6.0299 2.6393 2.1388 2.1388 1.2091 1.2091 1.0452 1.0452 0.8433 0.8433 0.7213 0.7213 0.5564 0.5564 0.3795 0.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21957.28588123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.16039696 PAW double counting = 19119.41833914 -18975.01116393 entropy T*S EENTRO = 0.05064933 eigenvalues EBANDS = -2137.77408215 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.62058264 eV energy without entropy = -382.67123197 energy(sigma->0) = -382.63746575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5321274E-02 (-0.4238943E-04) number of electron 183.9999926 magnetization augmentation part 6.1494550 magnetization Broyden mixing: rms(total) = 0.50377E-02 rms(broyden)= 0.50209E-02 rms(prec ) = 0.56315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 6.3566 2.8178 2.1502 2.1502 1.2770 1.2770 1.1222 1.1222 0.9560 0.9560 0.6785 0.6801 0.6801 0.3795 0.3795 0.5623 0.5623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21958.46473060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.15651213 PAW double counting = 19121.15592502 -18976.74787022 entropy T*S EENTRO = 0.05042066 eigenvalues EBANDS = -2136.59732014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.62590391 eV energy without entropy = -382.67632457 energy(sigma->0) = -382.64271080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2744834E-02 (-0.1725375E-04) number of electron 183.9999926 magnetization augmentation part 6.1493634 magnetization Broyden mixing: rms(total) = 0.33727E-02 rms(broyden)= 0.33677E-02 rms(prec ) = 0.37631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 6.8343 3.3787 2.2088 2.2088 1.2705 1.2705 1.1532 1.1099 1.1099 0.9685 0.8405 0.8405 0.6669 0.6669 0.3795 0.3795 0.5571 0.5571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21958.90957376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.15372467 PAW double counting = 19122.82455475 -18978.41695942 entropy T*S EENTRO = 0.05061292 eigenvalues EBANDS = -2136.15216713 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.62864875 eV energy without entropy = -382.67926167 energy(sigma->0) = -382.64551972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2078242E-02 (-0.1285902E-04) number of electron 183.9999926 magnetization augmentation part 6.1495020 magnetization Broyden mixing: rms(total) = 0.20441E-02 rms(broyden)= 0.20356E-02 rms(prec ) = 0.23074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4901 7.1911 3.5428 2.2394 2.2394 1.5305 1.5305 0.9366 0.9366 0.9801 0.9801 1.0189 1.0189 0.9292 0.6813 0.6813 0.3795 0.3795 0.5579 0.5579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21959.26733505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.14876269 PAW double counting = 19122.91712778 -18978.50947030 entropy T*S EENTRO = 0.05068662 eigenvalues EBANDS = -2135.79165798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63072699 eV energy without entropy = -382.68141361 energy(sigma->0) = -382.64762253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1228682E-02 (-0.7229049E-05) number of electron 183.9999926 magnetization augmentation part 6.1495443 magnetization Broyden mixing: rms(total) = 0.17788E-02 rms(broyden)= 0.17757E-02 rms(prec ) = 0.20256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5008 7.4727 3.6991 2.3172 2.3172 1.4885 1.4885 1.0631 1.0631 1.1185 1.1185 0.9629 0.9629 0.8503 0.8503 0.6838 0.6838 0.3795 0.3795 0.5584 0.5584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21959.43321245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.14697091 PAW double counting = 19122.27109660 -18977.86315258 entropy T*S EENTRO = 0.05065563 eigenvalues EBANDS = -2135.62547302 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63195567 eV energy without entropy = -382.68261130 energy(sigma->0) = -382.64884088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7397233E-03 (-0.3726775E-05) number of electron 183.9999926 magnetization augmentation part 6.1494081 magnetization Broyden mixing: rms(total) = 0.11916E-02 rms(broyden)= 0.11836E-02 rms(prec ) = 0.13438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5393 7.7777 4.2646 2.4582 2.4582 1.5378 1.5378 1.2385 1.2385 0.9763 0.9763 1.0062 1.0062 0.8712 0.8712 0.8693 0.6804 0.6804 0.3795 0.3795 0.5584 0.5584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21959.52716486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.14601006 PAW double counting = 19122.03096802 -18977.62310076 entropy T*S EENTRO = 0.05055558 eigenvalues EBANDS = -2135.53112267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63269540 eV energy without entropy = -382.68325097 energy(sigma->0) = -382.64954725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5509254E-03 (-0.1892123E-05) number of electron 183.9999926 magnetization augmentation part 6.1494326 magnetization Broyden mixing: rms(total) = 0.52913E-03 rms(broyden)= 0.52735E-03 rms(prec ) = 0.61765E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5587 8.0630 4.4506 2.5438 2.5438 1.6028 1.6028 1.2747 1.2747 1.0008 1.0008 1.0686 1.0686 0.8956 0.8956 0.9184 0.8489 0.6808 0.6808 0.3795 0.3795 0.5583 0.5583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21959.57141887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.14463859 PAW double counting = 19121.97494137 -18977.56712080 entropy T*S EENTRO = 0.05062448 eigenvalues EBANDS = -2135.48607032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63324632 eV energy without entropy = -382.68387080 energy(sigma->0) = -382.65012115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2332295E-03 (-0.6796083E-06) number of electron 183.9999926 magnetization augmentation part 6.1494283 magnetization Broyden mixing: rms(total) = 0.48099E-03 rms(broyden)= 0.48053E-03 rms(prec ) = 0.55238E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6087 8.2664 5.0908 2.6146 2.6146 2.0326 1.6677 1.6677 0.9915 0.9915 1.1930 1.0890 1.0890 0.9818 0.9818 0.8727 0.8727 0.7530 0.6774 0.6774 0.3795 0.3795 0.5583 0.5583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21959.61703536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.14464927 PAW double counting = 19122.06434160 -18977.65649112 entropy T*S EENTRO = 0.05058920 eigenvalues EBANDS = -2135.44069237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63347955 eV energy without entropy = -382.68406875 energy(sigma->0) = -382.65034262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2138991E-03 (-0.9517420E-06) number of electron 183.9999926 magnetization augmentation part 6.1494315 magnetization Broyden mixing: rms(total) = 0.41859E-03 rms(broyden)= 0.41705E-03 rms(prec ) = 0.47079E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6250 8.3494 5.3560 2.7400 2.7400 1.9698 1.6471 1.6471 1.5828 1.0145 1.0145 1.1353 1.1353 0.9347 0.9347 1.0002 0.8855 0.8396 0.8396 0.6794 0.6794 0.3795 0.3795 0.5583 0.5583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21959.63343547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.14448497 PAW double counting = 19122.14427669 -18977.73651106 entropy T*S EENTRO = 0.05061921 eigenvalues EBANDS = -2135.42428703 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63369345 eV energy without entropy = -382.68431266 energy(sigma->0) = -382.65056652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8531263E-04 (-0.3218771E-06) number of electron 183.9999926 magnetization augmentation part 6.1494358 magnetization Broyden mixing: rms(total) = 0.14509E-03 rms(broyden)= 0.14388E-03 rms(prec ) = 0.17389E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6514 8.5885 5.7457 3.2260 2.5027 1.9601 1.9601 1.6491 1.6491 1.0095 1.0095 1.1443 1.1443 0.9802 0.9802 1.0438 0.9659 0.9659 0.3795 0.3795 0.5583 0.5583 0.7632 0.7632 0.6795 0.6795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21959.65022628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.14457789 PAW double counting = 19122.09601857 -18977.68821090 entropy T*S EENTRO = 0.05061322 eigenvalues EBANDS = -2135.40771050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63377876 eV energy without entropy = -382.68439198 energy(sigma->0) = -382.65064984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3744944E-04 (-0.1874534E-06) number of electron 183.9999926 magnetization augmentation part 6.1494306 magnetization Broyden mixing: rms(total) = 0.20245E-03 rms(broyden)= 0.20191E-03 rms(prec ) = 0.22427E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6439 8.5729 5.9382 3.2441 2.4287 1.9368 1.9368 1.6358 1.6358 1.0205 1.0205 1.2627 1.2627 1.1334 1.1334 0.9397 0.9397 1.0408 0.8110 0.8110 0.8046 0.3795 0.3795 0.5583 0.5583 0.6788 0.6788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21959.65725872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.14454158 PAW double counting = 19122.04082811 -18977.63300607 entropy T*S EENTRO = 0.05059946 eigenvalues EBANDS = -2135.40067981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63381621 eV energy without entropy = -382.68441567 energy(sigma->0) = -382.65068270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2068233E-04 (-0.7594244E-07) number of electron 183.9999926 magnetization augmentation part 6.1494256 magnetization Broyden mixing: rms(total) = 0.14236E-03 rms(broyden)= 0.14225E-03 rms(prec ) = 0.15947E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7141 8.7577 6.5155 4.0847 2.7568 2.3284 1.9954 1.9954 1.3865 1.3865 1.0222 1.0222 1.2159 1.0950 1.0950 0.9706 0.9706 1.0131 1.0131 0.3795 0.3795 0.5583 0.5583 0.8283 0.7973 0.7973 0.6792 0.6792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21959.65909804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.14457242 PAW double counting = 19122.09622098 -18977.68841358 entropy T*S EENTRO = 0.05060249 eigenvalues EBANDS = -2135.39888040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63383689 eV energy without entropy = -382.68443939 energy(sigma->0) = -382.65070439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1831947E-04 (-0.8898674E-07) number of electron 183.9999926 magnetization augmentation part 6.1494272 magnetization Broyden mixing: rms(total) = 0.64457E-04 rms(broyden)= 0.63847E-04 rms(prec ) = 0.69678E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6752 8.7753 6.5719 4.0326 2.6514 2.3487 1.9587 1.9587 1.1741 1.1741 1.0233 1.0233 1.2350 1.2350 1.1219 1.1219 1.1014 0.9416 0.9416 0.3795 0.3795 0.5583 0.5583 0.6792 0.6792 0.8414 0.8414 0.8429 0.7550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21959.66721309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.14461507 PAW double counting = 19122.07989678 -18977.67209443 entropy T*S EENTRO = 0.05061257 eigenvalues EBANDS = -2135.39083134 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63385521 eV energy without entropy = -382.68446778 energy(sigma->0) = -382.65072607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.1610339E-05 (-0.2164658E-07) number of electron 183.9999926 magnetization augmentation part 6.1494272 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.57945364 -Hartree energ DENC = -21959.66759883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.14460236 PAW double counting = 19122.07553350 -18977.66773512 entropy T*S EENTRO = 0.05061365 eigenvalues EBANDS = -2135.39043163 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63385682 eV energy without entropy = -382.68447048 energy(sigma->0) = -382.65072804 -------------------------------------------------------------------------------------------------------- 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 -57.5426 2 -57.3846 3 -57.9396 4 -57.6209 5 -57.4643 6 -58.0389 7 -93.0160 8 -93.4871 9 -92.9693 10 -92.7854 11 -92.7169 12 -93.1604 13 -93.6136 14 -93.1879 15 -92.8152 16 -92.7664 17 -79.3175 18 -79.6290 19 -80.3987 20 -80.2160 21 -79.7234 22 -79.9426 23 -80.5409 24 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-63.14036 -1.81575 -0.24676 -2.50909 augment 10.76216 10.13106 9.96870 -0.23894 1.42355 0.01919 Kinetic 2751.20069 2744.74111 2729.50188 -0.59127 22.02797 7.92424 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.3259980 -10.1663514 -7.4394159 1.7863875 1.5390158 2.0130198 in kB -0.4140735 -1.8098109 -1.3243626 0.3180122 0.2739751 0.3583572 external PRESSURE = -1.1827490 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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-.142E-12 0.156E-12 -.497E-12 -.322E+02 0.545E+02 0.328E+02 -.131E-02 0.252E-02 -.278E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.71196 10.50603 5.10051 -0.000285 -0.005776 -0.000338 8.27171 7.90269 4.36822 -0.004702 -0.004690 0.000400 4.36514 9.08108 3.61947 -0.000978 0.000814 -0.001217 19.11768 12.81819 7.08689 0.556156 0.253471 0.035239 16.37291 11.72962 7.22995 0.058779 -0.660540 0.964927 17.59556 15.55233 7.08718 0.018188 -0.021700 -0.010873 8.33087 9.76687 4.47411 0.024207 0.017266 0.021291 5.31152 10.67544 3.88562 0.014924 -0.006631 0.009717 11.07412 10.74996 5.61168 -0.064409 0.144681 -0.050340 13.66932 9.39333 5.57376 0.467488 1.530928 -0.068939 11.50076 8.40631 7.48619 -0.110662 -0.157504 0.083906 17.98928 11.55066 6.38499 -0.094323 0.238684 0.271675 19.02555 14.54268 6.41636 0.017686 0.127156 -0.049543 18.81813 8.47884 6.31681 0.024714 -0.041414 -0.016032 16.87453 6.45025 5.26171 -0.025256 0.035040 -0.028045 16.71945 7.37021 8.18683 0.025187 -0.045070 0.021669 8.70808 10.42750 3.00638 -0.022042 -0.004157 -0.020770 9.52950 10.17466 5.53899 -0.140662 -0.020867 -0.023080 6.04682 11.19431 2.47259 -0.011332 0.020703 -0.016280 4.25102 11.89701 4.28978 -0.026132 0.000863 0.012469 17.82042 11.70129 4.74433 0.061800 0.157868 0.039928 18.49918 10.03952 6.73094 0.246715 -0.298539 0.003348 18.89449 14.32646 4.75842 0.019701 0.000283 -0.009234 20.44996 15.37233 6.65112 0.039361 0.042926 -0.011500 12.09689 9.48596 6.25045 -0.299635 -0.175996 -0.051805 10.63217 9.16417 8.76015 -0.068050 0.075967 0.117182 14.14940 11.12357 5.51926 -1.060918 -1.736809 -0.553705 17.45943 7.43787 6.58973 -0.022280 0.009753 -0.002837 17.77663 7.74572 9.48575 0.224777 0.009714 0.126801 17.92275 5.19881 4.70015 -0.034502 0.004745 0.002354 6.36424 9.93339 5.97781 -0.000568 0.003540 -0.004164 6.94782 11.52241 5.46339 0.000095 0.001282 -0.004331 7.94213 10.83016 2.54511 0.012791 -0.006908 0.005218 8.11697 7.44272 5.35564 -0.002931 -0.004335 0.006169 9.22312 7.52157 3.96701 -0.000055 -0.001650 -0.000692 7.46825 7.56028 3.69797 0.004003 0.005835 0.002446 3.56962 9.20512 2.86869 0.000012 0.000256 -0.000141 3.89937 8.72633 4.55260 -0.000688 0.004974 -0.004409 5.03757 8.28510 3.26551 -0.003450 -0.004276 -0.001714 5.49127 11.65447 1.82332 0.005863 -0.004724 0.011621 3.39937 11.65046 4.68139 0.011382 -0.005691 -0.001692 11.56213 11.14896 4.26639 -0.051940 -0.034786 -0.034021 11.04104 11.92515 6.52959 0.017525 -0.003797 0.016372 14.46418 8.43701 6.40104 0.025750 0.058929 -0.067016 13.81415 9.08944 4.15244 -0.136521 -0.494738 -0.546797 10.56046 7.42363 6.87873 -0.024104 -0.050258 0.020525 12.68987 7.72238 8.06930 0.004929 0.000814 -0.011046 9.68283 9.49282 8.59815 0.006540 -0.016744 -0.003938 11.11059 9.77139 9.42229 -0.007405 -0.016735 -0.005871 15.00342 11.33133 5.03795 0.620633 0.147266 -0.890979 14.28014 11.51360 6.42136 -0.307546 0.616850 1.171694 18.96810 12.83925 8.17916 0.029543 -0.031608 -0.021938 20.12936 12.44027 6.90216 0.425641 0.123511 0.044404 18.20399 12.54239 4.40250 -0.130909 -0.118412 0.026775 16.24692 11.47063 8.30401 0.569868 0.529226 -0.195322 15.90798 10.86665 6.78542 -0.646244 -0.489451 -0.351051 15.81958 12.62413 6.97052 -0.199365 0.380674 -0.005436 17.57254 16.56172 6.64593 0.014406 -0.031635 0.005418 17.65673 15.66306 8.18129 0.002550 0.001764 0.000805 16.63300 15.07017 6.85970 -0.001875 0.001342 0.000686 19.13419 15.07617 4.18986 -0.012129 -0.027492 0.011184 20.46142 16.07234 7.32073 -0.000301 0.019611 0.004655 19.16403 8.38061 4.86455 -0.001172 0.007688 0.016410 19.99370 8.07496 7.13868 0.016760 0.004902 0.009690 15.61906 5.81309 5.75350 0.011865 -0.002103 0.001615 16.62634 7.31109 4.06849 0.004349 -0.017325 0.024614 15.60963 8.35886 8.29284 0.020161 0.007788 0.053804 16.20121 5.98211 8.36255 0.003401 0.003394 -0.012154 17.97160 8.71904 9.71572 -0.026971 -0.092035 -0.024039 18.58925 7.16313 9.68963 -0.112749 0.081183 -0.023672 18.66024 5.42102 4.03727 0.031017 0.002740 -0.031811 18.20772 4.44400 5.31862 0.014323 -0.040031 0.011763 ----------------------------------------------------------------------------------- total drift: -0.002279 -0.024457 -0.020170 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.6338568236 eV energy without entropy= -382.6844704767 energy(sigma->0) = -382.65072804 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.675 1.514 0.014 2.202 5 0.678 1.537 0.018 2.233 6 0.671 1.503 0.017 2.192 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.679 0.962 0.267 1.908 10 0.685 0.989 0.230 1.903 11 0.680 0.989 0.241 1.909 12 0.669 0.992 0.360 2.020 13 0.672 0.960 0.319 1.952 14 0.674 0.966 0.274 1.914 15 0.679 0.981 0.237 1.896 16 0.680 0.982 0.238 1.900 17 1.244 2.949 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.944 0.010 4.199 22 1.234 2.984 0.005 4.223 23 1.241 2.952 0.010 4.204 24 1.245 2.945 0.010 4.201 25 0.974 2.212 0.006 3.192 26 0.963 2.238 0.014 3.215 27 0.984 2.215 0.017 3.216 28 0.974 2.196 0.006 3.176 29 0.961 2.239 0.014 3.215 30 0.964 2.235 0.014 3.213 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 0.154 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 0.151 0.001 0.000 0.152 45 0.155 0.001 0.000 0.156 46 0.152 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 0.166 0.004 0.000 0.171 51 0.171 0.005 0.000 0.176 52 0.159 0.002 0.000 0.161 53 0.160 0.002 0.000 0.163 54 0.147 0.006 0.000 0.153 55 0.158 0.002 0.000 0.160 56 0.167 0.003 0.000 0.170 57 0.166 0.002 0.000 0.168 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 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 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.160 0.004 0.000 0.165 70 0.160 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.17 55.88 3.06 92.11 total amount of memory used by VASP MPI-rank0 563035. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8003. 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): 728.091 User time (sec): 651.249 System time (sec): 76.843 Elapsed time (sec): 728.300 Maximum memory used (kb): 1303044. Average memory used (kb): N/A Minor page faults: 411793 Major page faults: 0 Voluntary context switches: 12813