vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 13:34:51 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 0.223 0.525 0.338- 31 1.11 32 1.12 7 1.89 8 1.89 2 0.273 0.396 0.288- 36 1.07 34 1.08 35 1.09 7 1.82 3 0.143 0.455 0.238- 37 1.11 38 1.11 39 1.11 8 1.89 4 0.624 0.664 0.479- 52 1.26 13 1.70 12 2.01 5 0.529 0.590 0.466- 27 1.56 12 2.04 6 0.588 0.779 0.477- 58 1.06 60 1.06 59 1.10 13 1.56 7 0.277 0.487 0.298- 17 1.64 18 1.76 2 1.82 1 1.89 8 0.175 0.534 0.257- 19 1.69 20 1.69 3 1.89 1 1.89 9 0.377 0.548 0.375- 43 1.39 25 1.69 18 1.74 10 0.468 0.483 0.380- 45 1.29 27 1.72 25 1.82 11 0.381 0.421 0.500- 46 1.60 47 1.61 26 1.78 25 2.04 12 0.596 0.577 0.439- 22 1.58 4 2.01 21 2.03 5 2.04 13 0.625 0.740 0.428- 6 1.56 4 1.70 24 1.71 23 1.75 14 0.627 0.416 0.424- 64 1.52 63 1.53 28 1.72 22 1.82 15 0.565 0.322 0.355- 65 1.43 66 1.51 28 1.63 30 1.68 16 0.559 0.371 0.548- 67 1.44 68 1.49 29 1.70 28 1.76 17 0.288 0.523 0.202- 33 0.96 7 1.64 18 0.328 0.504 0.350- 9 1.74 7 1.76 19 0.199 0.559 0.160- 40 0.95 8 1.69 20 0.138 0.595 0.281- 41 0.95 8 1.69 21 0.607 0.580 0.305- 54 0.99 12 2.03 22 0.606 0.500 0.439- 12 1.58 14 1.82 23 0.633 0.709 0.320- 61 0.98 13 1.75 24 0.680 0.748 0.453- 62 1.15 13 1.71 25 0.411 0.488 0.418- 9 1.69 10 1.82 11 2.04 26 0.351 0.466 0.584- 49 1.06 48 1.13 11 1.78 27 0.487 0.548 0.445- 51 0.80 5 1.56 10 1.72 28 0.580 0.368 0.439- 15 1.63 14 1.72 16 1.76 29 0.593 0.387 0.636- 70 0.97 69 1.06 16 1.70 30 0.600 0.261 0.319- 72 1.00 71 1.01 15 1.68 31 0.209 0.497 0.396- 1 1.11 32 0.228 0.577 0.362- 1 1.12 33 0.264 0.542 0.169- 17 0.96 34 0.269 0.373 0.353- 2 1.08 35 0.305 0.378 0.262- 2 1.09 36 0.248 0.378 0.245- 2 1.07 37 0.116 0.459 0.187- 3 1.11 38 0.128 0.436 0.300- 3 1.11 39 0.166 0.416 0.214- 3 1.11 40 0.182 0.583 0.118- 19 0.95 41 0.111 0.585 0.308- 20 0.95 42 0.399 0.586 0.281- 43 0.366 0.599 0.434- 9 1.39 44 0.477 0.402 0.435- 45 0.466 0.494 0.295- 10 1.29 46 0.349 0.371 0.445- 11 1.60 47 0.426 0.385 0.534- 11 1.61 48 0.316 0.473 0.562- 26 1.13 49 0.375 0.489 0.627- 26 1.06 50 0.513 0.541 0.334- 56 0.71 51 0.504 0.534 0.481- 27 0.80 52 0.616 0.635 0.552- 4 1.26 53 0.656 0.593 0.432- 54 0.614 0.628 0.296- 21 0.99 55 0.513 0.551 0.534- 56 0.520 0.555 0.375- 50 0.71 57 0.529 0.662 0.458- 58 0.590 0.826 0.446- 6 1.06 59 0.591 0.782 0.550- 6 1.10 60 0.559 0.750 0.461- 6 1.06 61 0.641 0.752 0.293- 23 0.98 62 0.683 0.799 0.489- 24 1.15 63 0.641 0.422 0.326- 14 1.53 64 0.669 0.404 0.480- 14 1.52 65 0.525 0.294 0.388- 15 1.43 66 0.556 0.366 0.275- 15 1.51 67 0.521 0.416 0.545- 16 1.44 68 0.543 0.301 0.559- 16 1.49 69 0.601 0.437 0.652- 29 1.06 70 0.619 0.358 0.644- 29 0.97 71 0.624 0.272 0.273- 30 1.01 72 0.608 0.223 0.359- 30 1.00 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) 0.222966650 0.524630410 0.338291010 0.273384260 0.396221110 0.288383070 0.142752000 0.454677520 0.237755420 0.623583090 0.663561260 0.478977480 0.529359320 0.589842570 0.466213950 0.587556120 0.778548620 0.477126360 0.277116460 0.486801950 0.297726470 0.175299040 0.534067140 0.256548150 0.377179250 0.548002040 0.374731520 0.468464090 0.482570910 0.380045300 0.381347760 0.420586950 0.500478470 0.595558650 0.577481740 0.438976800 0.625174940 0.739564370 0.427757100 0.627167500 0.415837420 0.423742210 0.565370900 0.322095540 0.354580620 0.558800240 0.371281190 0.548090110 0.288034110 0.522648220 0.201830530 0.328402950 0.504250340 0.350427770 0.198907560 0.559357370 0.160342570 0.138400760 0.595483810 0.280873820 0.607171920 0.580202990 0.305459710 0.605719940 0.500118880 0.438734570 0.633119570 0.708610220 0.319666070 0.680308770 0.747991370 0.453134490 0.410813150 0.488368820 0.417969950 0.351375320 0.465525070 0.583805090 0.486880940 0.548070090 0.445054130 0.580422380 0.367601910 0.439420210 0.593171870 0.387272190 0.635929510 0.599788090 0.261438560 0.319106010 0.208773860 0.497085900 0.396090960 0.228186640 0.577349600 0.361599610 0.263687800 0.541651150 0.169133010 0.268712950 0.372574630 0.352761000 0.305004560 0.377772480 0.261751050 0.247629710 0.378436340 0.244658100 0.116123310 0.459445380 0.187243560 0.127720310 0.436077850 0.300376430 0.166213800 0.415606590 0.214449400 0.181622830 0.583089370 0.117502260 0.110955530 0.584716160 0.308454650 0.399271800 0.586306090 0.280936260 0.365549160 0.598585190 0.433803690 0.477190570 0.401604710 0.435414500 0.466138790 0.493920090 0.295327760 0.349485730 0.371331540 0.445317050 0.426497270 0.385373820 0.533855620 0.315722670 0.472514000 0.562238210 0.374840260 0.489281860 0.626593100 0.512614830 0.541429060 0.333695520 0.504234960 0.533657440 0.481155680 0.615656800 0.635134720 0.552372060 0.655623470 0.592725140 0.432058040 0.614391590 0.628045650 0.296412460 0.512750590 0.550752620 0.533648650 0.520099460 0.554931400 0.374703450 0.528804040 0.662498520 0.458032500 0.590172460 0.825872900 0.445899800 0.591356250 0.781787990 0.549661280 0.558897120 0.750225660 0.460513880 0.640655520 0.752168630 0.293185390 0.682940500 0.798852550 0.488581780 0.641445750 0.422015690 0.326486770 0.668563180 0.404045520 0.479652600 0.524665240 0.294151570 0.388107480 0.556329070 0.366209630 0.274626300 0.521260310 0.416178680 0.545109160 0.542656240 0.301151800 0.558610120 0.601106630 0.437473110 0.651612040 0.618522320 0.357541400 0.644446960 0.623688570 0.271542700 0.273255280 0.608317780 0.223477180 0.359296260 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) 0.22296665 0.52463041 0.33829101 0.27338426 0.39622111 0.28838307 0.14275200 0.45467752 0.23775542 0.62358309 0.66356126 0.47897748 0.52935932 0.58984257 0.46621395 0.58755612 0.77854862 0.47712636 0.27711646 0.48680195 0.29772647 0.17529904 0.53406714 0.25654815 0.37717925 0.54800204 0.37473152 0.46846409 0.48257091 0.38004530 0.38134776 0.42058695 0.50047847 0.59555865 0.57748174 0.43897680 0.62517494 0.73956437 0.42775710 0.62716750 0.41583742 0.42374221 0.56537090 0.32209554 0.35458062 0.55880024 0.37128119 0.54809011 0.28803411 0.52264822 0.20183053 0.32840295 0.50425034 0.35042777 0.19890756 0.55935737 0.16034257 0.13840076 0.59548381 0.28087382 0.60717192 0.58020299 0.30545971 0.60571994 0.50011888 0.43873457 0.63311957 0.70861022 0.31966607 0.68030877 0.74799137 0.45313449 0.41081315 0.48836882 0.41796995 0.35137532 0.46552507 0.58380509 0.48688094 0.54807009 0.44505413 0.58042238 0.36760191 0.43942021 0.59317187 0.38727219 0.63592951 0.59978809 0.26143856 0.31910601 0.20877386 0.49708590 0.39609096 0.22818664 0.57734960 0.36159961 0.26368780 0.54165115 0.16913301 0.26871295 0.37257463 0.35276100 0.30500456 0.37777248 0.26175105 0.24762971 0.37843634 0.24465810 0.11612331 0.45944538 0.18724356 0.12772031 0.43607785 0.30037643 0.16621380 0.41560659 0.21444940 0.18162283 0.58308937 0.11750226 0.11095553 0.58471616 0.30845465 0.39927180 0.58630609 0.28093626 0.36554916 0.59858519 0.43380369 0.47719057 0.40160471 0.43541450 0.46613879 0.49392009 0.29532776 0.34948573 0.37133154 0.44531705 0.42649727 0.38537382 0.53385562 0.31572267 0.47251400 0.56223821 0.37484026 0.48928186 0.62659310 0.51261483 0.54142906 0.33369552 0.50423496 0.53365744 0.48115568 0.61565680 0.63513472 0.55237206 0.65562347 0.59272514 0.43205804 0.61439159 0.62804565 0.29641246 0.51275059 0.55075262 0.53364865 0.52009946 0.55493140 0.37470345 0.52880404 0.66249852 0.45803250 0.59017246 0.82587290 0.44589980 0.59135625 0.78178799 0.54966128 0.55889712 0.75022566 0.46051388 0.64065552 0.75216863 0.29318539 0.68294050 0.79885255 0.48858178 0.64144575 0.42201569 0.32648677 0.66856318 0.40404552 0.47965260 0.52466524 0.29415157 0.38810748 0.55632907 0.36620963 0.27462630 0.52126031 0.41617868 0.54510916 0.54265624 0.30115180 0.55861012 0.60110663 0.43747311 0.65161204 0.61852232 0.35754140 0.64444696 0.62368857 0.27154270 0.27325528 0.60831778 0.22347718 0.35929626 position of ions in cartesian coordinates (Angst): 6.68899950 10.49260820 5.07436515 8.20152780 7.92442220 4.32574605 4.28256000 9.09355040 3.56633130 18.70749270 13.27122520 7.18466220 15.88077960 11.79685140 6.99320925 17.62668360 15.57097240 7.15689540 8.31349380 9.73603900 4.46589705 5.25897120 10.68134280 3.84822225 11.31537750 10.96004080 5.62097280 14.05392270 9.65141820 5.70067950 11.44043280 8.41173900 7.50717705 17.86675950 11.54963480 6.58465200 18.75524820 14.79128740 6.41635650 18.81502500 8.31674840 6.35613315 16.96112700 6.44191080 5.31870930 16.76400720 7.42562380 8.22135165 8.64102330 10.45296440 3.02745795 9.85208850 10.08500680 5.25641655 5.96722680 11.18714740 2.40513855 4.15202280 11.90967620 4.21310730 18.21515760 11.60405980 4.58189565 18.17159820 10.00237760 6.58101855 18.99358710 14.17220440 4.79499105 20.40926310 14.95982740 6.79701735 12.32439450 9.76737640 6.26954925 10.54125960 9.31050140 8.75707635 14.60642820 10.96140180 6.67581195 17.41267140 7.35203820 6.59130315 17.79515610 7.74544380 9.53894265 17.99364270 5.22877120 4.78659015 6.26321580 9.94171800 5.94136440 6.84559920 11.54699200 5.42399415 7.91063400 10.83302300 2.53699515 8.06138850 7.45149260 5.29141500 9.15013680 7.55544960 3.92626575 7.42889130 7.56872680 3.66987150 3.48369930 9.18890760 2.80865340 3.83160930 8.72155700 4.50564645 4.98641400 8.31213180 3.21674100 5.44868490 11.66178740 1.76253390 3.32866590 11.69432320 4.62681975 11.97815400 11.72612180 4.21404390 10.96647480 11.97170380 6.50705535 14.31571710 8.03209420 6.53121750 13.98416370 9.87840180 4.42991640 10.48457190 7.42663080 6.67975575 12.79491810 7.70747640 8.00783430 9.47168010 9.45028000 8.43357315 11.24520780 9.78563720 9.39889650 15.37844490 10.82858120 5.00543280 15.12704880 10.67314880 7.21733520 18.46970400 12.70269440 8.28558090 19.66870410 11.85450280 6.48087060 18.43174770 12.56091300 4.44618690 15.38251770 11.01505240 8.00472975 15.60298380 11.09862800 5.62055175 15.86412120 13.24997040 6.87048750 17.70517380 16.51745800 6.68849700 17.74068750 15.63575980 8.24491920 16.76691360 15.00451320 6.90770820 19.21966560 15.04337260 4.39778085 20.48821500 15.97705100 7.32872670 19.24337250 8.44031380 4.89730155 20.05689540 8.08091040 7.19478900 15.73995720 5.88303140 5.82161220 16.68987210 7.32419260 4.11939450 15.63780930 8.32357360 8.17663740 16.27968720 6.02303600 8.37915180 18.03319890 8.74946220 9.77418060 18.55566960 7.15082800 9.66670440 18.71065710 5.43085400 4.09882920 18.24953340 4.46954360 5.38944390 -------------------------------------------------------------------------------------------------------- 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 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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 2384 Maximum index for augmentation-charges 1419 (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) : 0.1443199E+04 (-0.4417812E+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 = 15736.99401990 -Hartree energ DENC = -21270.50447315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.98566236 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.08007105 eigenvalues EBANDS = -1093.04652066 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1443.19856958 eV energy without entropy = 1443.27864063 energy(sigma->0) = 1443.22525993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1192515E+04 (-0.1122184E+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 = 15736.99401990 -Hartree energ DENC = -21270.50447315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.98566236 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01535155 eigenvalues EBANDS = -2285.62614741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 250.68366234 eV energy without entropy = 250.69901388 energy(sigma->0) = 250.68877952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5760701E+03 (-0.5686503E+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 = 15736.99401990 -Hartree energ DENC = -21270.50447315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.98566236 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159648 eigenvalues EBANDS = -2861.72323837 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -325.38648059 eV energy without entropy = -325.39807708 energy(sigma->0) = -325.39034609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7830103E+02 (-0.7764068E+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 = 15736.99401990 -Hartree energ DENC = -21270.50447315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.98566236 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01586386 eigenvalues EBANDS = -2940.02853628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.68751113 eV energy without entropy = -403.70337499 energy(sigma->0) = -403.69279909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2116600E+01 (-0.2103649E+01) number of electron 183.9999940 magnetization augmentation part 8.1092731 magnetization Broyden mixing: rms(total) = 0.42354E+01 rms(broyden)= 0.42327E+01 rms(prec ) = 0.43986E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -21270.50447315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.98566236 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01855782 eigenvalues EBANDS = -2942.14782975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.80411065 eV energy without entropy = -405.82266846 energy(sigma->0) = -405.81029659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4529914E+02 (-0.1461313E+02) number of electron 183.9999945 magnetization augmentation part 6.0924895 magnetization Broyden mixing: rms(total) = 0.20715E+01 rms(broyden)= 0.20706E+01 rms(prec ) = 0.21090E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1075 1.1075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -21698.20869644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.20638639 PAW double counting = 9912.92877040 -9767.21305999 entropy T*S EENTRO = 0.01215739 eigenvalues EBANDS = -2488.46625596 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.50497271 eV energy without entropy = -360.51713010 energy(sigma->0) = -360.50902517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3108700E+01 (-0.1341150E+01) number of electron 183.9999943 magnetization augmentation part 5.8645895 magnetization Broyden mixing: rms(total) = 0.10611E+01 rms(broyden)= 0.10608E+01 rms(prec ) = 0.10877E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2458 1.2458 1.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -21818.11307736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.70930379 PAW double counting = 14319.93548337 -14174.65115035 entropy T*S EENTRO = 0.01160095 eigenvalues EBANDS = -2371.52415892 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.39627302 eV energy without entropy = -357.40787397 energy(sigma->0) = -357.40014000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1517897E+01 (-0.2280990E+00) number of electron 183.9999944 magnetization augmentation part 5.9421049 magnetization Broyden mixing: rms(total) = 0.44403E+00 rms(broyden)= 0.44398E+00 rms(prec ) = 0.46431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4449 2.2209 1.0569 1.0569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -21892.72204693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.42135951 PAW double counting = 16483.88816319 -16338.82526844 entropy T*S EENTRO = 0.01161441 eigenvalues EBANDS = -2298.88792311 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.87837588 eV energy without entropy = -355.88999029 energy(sigma->0) = -355.88224735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5933975E+00 (-0.7124168E-01) number of electron 183.9999943 magnetization augmentation part 5.8982979 magnetization Broyden mixing: rms(total) = 0.11042E+00 rms(broyden)= 0.11031E+00 rms(prec ) = 0.13110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3662 2.2605 0.9922 0.9922 1.2197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -21975.81502153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.24910283 PAW double counting = 18080.49847303 -17935.70102750 entropy T*S EENTRO = 0.01161628 eigenvalues EBANDS = -2218.76384699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.28497839 eV energy without entropy = -355.29659467 energy(sigma->0) = -355.28885048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.7003434E-01 (-0.1422953E-01) number of electron 183.9999944 magnetization augmentation part 5.8915889 magnetization Broyden mixing: rms(total) = 0.75461E-01 rms(broyden)= 0.75432E-01 rms(prec ) = 0.93607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3506 2.1815 1.5616 1.0636 1.0636 0.8827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -21998.68198255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.78082265 PAW double counting = 18169.27932371 -18024.42206226 entropy T*S EENTRO = 0.01160414 eigenvalues EBANDS = -2196.41837523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.21494405 eV energy without entropy = -355.22654819 energy(sigma->0) = -355.21881210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3922354E-01 (-0.3339457E-02) number of electron 183.9999944 magnetization augmentation part 5.8954658 magnetization Broyden mixing: rms(total) = 0.42395E-01 rms(broyden)= 0.42386E-01 rms(prec ) = 0.60774E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 2.2722 2.2722 0.9664 0.9664 1.0189 1.0189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -22016.86255577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.04424822 PAW double counting = 18153.39073008 -18008.46238043 entropy T*S EENTRO = 0.01160363 eigenvalues EBANDS = -2178.53309174 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.17572051 eV energy without entropy = -355.18732414 energy(sigma->0) = -355.17958839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2846784E-01 (-0.1905063E-02) number of electron 183.9999944 magnetization augmentation part 5.8890810 magnetization Broyden mixing: rms(total) = 0.23530E-01 rms(broyden)= 0.23520E-01 rms(prec ) = 0.38364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4931 2.7439 2.5687 1.1452 1.1452 0.9295 0.9596 0.9596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -22040.33438437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.43817449 PAW double counting = 18159.94874078 -18014.97113756 entropy T*S EENTRO = 0.01160548 eigenvalues EBANDS = -2155.47597698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.14725267 eV energy without entropy = -355.15885815 energy(sigma->0) = -355.15112116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2612541E-02 (-0.1855798E-02) number of electron 183.9999944 magnetization augmentation part 5.8874230 magnetization Broyden mixing: rms(total) = 0.16247E-01 rms(broyden)= 0.16239E-01 rms(prec ) = 0.25361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4804 2.9468 2.5423 1.2732 1.2732 0.9352 0.9352 0.9688 0.9688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -22059.28042203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.65107200 PAW double counting = 18134.29864507 -17989.27956909 entropy T*S EENTRO = 0.01160445 eigenvalues EBANDS = -2136.78169603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.14464013 eV energy without entropy = -355.15624458 energy(sigma->0) = -355.14850828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1372721E-01 (-0.9370166E-03) number of electron 183.9999944 magnetization augmentation part 5.8851943 magnetization Broyden mixing: rms(total) = 0.11647E-01 rms(broyden)= 0.11635E-01 rms(prec ) = 0.17298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5435 3.6177 2.4559 1.6311 1.0383 1.0383 1.1172 1.0150 0.9891 0.9891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -22071.07319953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.74249895 PAW double counting = 18118.50036365 -17973.47205733 entropy T*S EENTRO = 0.01160372 eigenvalues EBANDS = -2125.10330230 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.15836734 eV energy without entropy = -355.16997107 energy(sigma->0) = -355.16223525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1118982E-01 (-0.3504993E-03) number of electron 183.9999944 magnetization augmentation part 5.8851447 magnetization Broyden mixing: rms(total) = 0.67171E-02 rms(broyden)= 0.67126E-02 rms(prec ) = 0.10304E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6905 4.9832 2.6106 2.2687 1.0179 1.0179 1.1180 1.1180 0.9517 0.9095 0.9095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -22080.47319943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.80611380 PAW double counting = 18111.06001011 -17966.02080226 entropy T*S EENTRO = 0.01160300 eigenvalues EBANDS = -2115.78900788 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.16955717 eV energy without entropy = -355.18116016 energy(sigma->0) = -355.17342483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9470587E-02 (-0.2035031E-03) number of electron 183.9999944 magnetization augmentation part 5.8846026 magnetization Broyden mixing: rms(total) = 0.47682E-02 rms(broyden)= 0.47665E-02 rms(prec ) = 0.66553E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7130 5.5472 2.5721 2.3020 1.1701 1.1701 1.1916 1.0588 1.0588 0.9075 0.9323 0.9323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -22086.85815417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.83761035 PAW double counting = 18105.84949611 -17960.80790784 entropy T*S EENTRO = 0.01160259 eigenvalues EBANDS = -2109.44740028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.17902775 eV energy without entropy = -355.19063034 energy(sigma->0) = -355.18289528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9095625E-02 (-0.9757664E-04) number of electron 183.9999944 magnetization augmentation part 5.8846764 magnetization Broyden mixing: rms(total) = 0.43183E-02 rms(broyden)= 0.43161E-02 rms(prec ) = 0.54343E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7421 5.8857 2.7328 2.4955 1.7033 1.2165 1.2165 0.9448 0.9448 0.9900 0.9900 0.8926 0.8926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -22089.04090256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.83889672 PAW double counting = 18109.45152630 -17964.41009759 entropy T*S EENTRO = 0.01160277 eigenvalues EBANDS = -2107.27487452 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.18812338 eV energy without entropy = -355.19972615 energy(sigma->0) = -355.19199097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9309066E-02 (-0.6379304E-04) number of electron 183.9999944 magnetization augmentation part 5.8842992 magnetization Broyden mixing: rms(total) = 0.22431E-02 rms(broyden)= 0.22423E-02 rms(prec ) = 0.29300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8215 6.7328 3.2606 2.5279 2.2002 1.0292 1.0292 1.1609 1.1609 0.9315 0.9493 0.9493 0.8741 0.8741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -22090.55569313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.83274676 PAW double counting = 18117.68476091 -17972.64585532 entropy T*S EENTRO = 0.01160296 eigenvalues EBANDS = -2105.76072012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.19743244 eV energy without entropy = -355.20903540 energy(sigma->0) = -355.20130010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3955507E-02 (-0.2808397E-04) number of electron 183.9999944 magnetization augmentation part 5.8847253 magnetization Broyden mixing: rms(total) = 0.20020E-02 rms(broyden)= 0.20010E-02 rms(prec ) = 0.23569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8449 7.2213 3.7219 2.4061 2.1723 1.3060 1.1992 1.1992 0.9573 1.0024 1.0024 0.9022 0.9022 0.9180 0.9180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -22091.18049737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.82438583 PAW double counting = 18118.98954217 -17973.94949821 entropy T*S EENTRO = 0.01160293 eigenvalues EBANDS = -2105.13264880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.20138795 eV energy without entropy = -355.21299088 energy(sigma->0) = -355.20525559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2102589E-02 (-0.1012235E-04) number of electron 183.9999944 magnetization augmentation part 5.8847012 magnetization Broyden mixing: rms(total) = 0.13072E-02 rms(broyden)= 0.13067E-02 rms(prec ) = 0.15502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8286 7.3892 3.8986 2.3433 2.3433 1.4776 0.9554 0.9554 1.2125 1.0149 1.0149 1.0768 1.0768 0.8834 0.8932 0.8932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -22091.38224937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.82019674 PAW double counting = 18118.97688725 -17973.93665138 entropy T*S EENTRO = 0.01160282 eigenvalues EBANDS = -2104.92900210 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.20349054 eV energy without entropy = -355.21509336 energy(sigma->0) = -355.20735815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1036431E-02 (-0.3558038E-05) number of electron 183.9999944 magnetization augmentation part 5.8846034 magnetization Broyden mixing: rms(total) = 0.67862E-03 rms(broyden)= 0.67830E-03 rms(prec ) = 0.90197E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8968 7.7517 4.4864 2.5046 2.5046 1.8889 1.2325 1.2325 1.0625 1.0625 1.0098 1.0098 0.9238 0.8977 0.8977 0.9417 0.9417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -22091.48752253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.81896069 PAW double counting = 18118.44870911 -17973.40821392 entropy T*S EENTRO = 0.01160288 eigenvalues EBANDS = -2104.82378870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.20452697 eV energy without entropy = -355.21612985 energy(sigma->0) = -355.20839460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1079654E-02 (-0.5955043E-05) number of electron 183.9999944 magnetization augmentation part 5.8845045 magnetization Broyden mixing: rms(total) = 0.60716E-03 rms(broyden)= 0.60678E-03 rms(prec ) = 0.70593E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8669 7.8014 4.7307 2.5830 2.5830 1.6418 1.6418 0.9729 0.9729 1.0275 1.0275 1.0939 1.0300 1.0300 0.9160 0.9160 0.8843 0.8843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -22091.61740170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.81855087 PAW double counting = 18117.92781559 -17972.88721759 entropy T*S EENTRO = 0.01160296 eigenvalues EBANDS = -2104.69468225 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.20560663 eV energy without entropy = -355.21720958 energy(sigma->0) = -355.20947428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2592866E-03 (-0.4800084E-06) number of electron 183.9999944 magnetization augmentation part 5.8845108 magnetization Broyden mixing: rms(total) = 0.38901E-03 rms(broyden)= 0.38898E-03 rms(prec ) = 0.47278E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9400 8.2422 5.1906 2.8949 2.5438 2.0127 2.0127 0.9902 0.9902 1.0401 1.0401 1.1239 1.1239 1.0094 1.0094 0.9640 0.9203 0.9060 0.9060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -22091.63813671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.81823759 PAW double counting = 18117.53730651 -17972.49664466 entropy T*S EENTRO = 0.01160294 eigenvalues EBANDS = -2104.67395708 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.20586591 eV energy without entropy = -355.21746885 energy(sigma->0) = -355.20973356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2892805E-03 (-0.1715045E-05) number of electron 183.9999944 magnetization augmentation part 5.8845974 magnetization Broyden mixing: rms(total) = 0.26456E-03 rms(broyden)= 0.26424E-03 rms(prec ) = 0.30855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9107 8.3667 5.4323 3.0500 2.4636 1.9850 1.9850 1.0338 1.0338 0.9626 0.9626 1.2003 1.2003 0.9599 0.9599 0.9904 0.9904 0.9613 0.8823 0.8823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -22091.68010754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.81802115 PAW double counting = 18117.08264064 -17972.04186484 entropy T*S EENTRO = 0.01160293 eigenvalues EBANDS = -2104.63217304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.20615519 eV energy without entropy = -355.21775813 energy(sigma->0) = -355.21002284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6829583E-04 (-0.1747146E-06) number of electron 183.9999944 magnetization augmentation part 5.8845552 magnetization Broyden mixing: rms(total) = 0.17281E-03 rms(broyden)= 0.17274E-03 rms(prec ) = 0.21068E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9271 8.4543 5.6630 3.3161 2.5060 2.2693 1.5027 1.5027 1.4869 1.1490 1.1490 0.9591 0.9591 1.0618 1.0618 0.9522 0.9522 0.9155 0.9155 0.8827 0.8827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -22091.69407039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.81832042 PAW double counting = 18117.16292558 -17972.12227866 entropy T*S EENTRO = 0.01160295 eigenvalues EBANDS = -2104.61844889 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.20622349 eV energy without entropy = -355.21782644 energy(sigma->0) = -355.21009114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8027027E-04 (-0.3425332E-06) number of electron 183.9999944 magnetization augmentation part 5.8845206 magnetization Broyden mixing: rms(total) = 0.16656E-03 rms(broyden)= 0.16642E-03 rms(prec ) = 0.18523E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9250 8.5230 5.9590 3.5436 2.4392 2.4392 1.8056 1.8056 1.0705 1.0705 0.9435 0.9435 1.1087 1.1087 1.0004 1.0004 0.9993 0.9553 0.9654 0.9654 0.8890 0.8890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -22091.70638508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.81830446 PAW double counting = 18117.17322292 -17972.13260781 entropy T*S EENTRO = 0.01160297 eigenvalues EBANDS = -2104.60616671 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.20630376 eV energy without entropy = -355.21790673 energy(sigma->0) = -355.21017141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2928434E-04 (-0.9888646E-07) number of electron 183.9999944 magnetization augmentation part 5.8845274 magnetization Broyden mixing: rms(total) = 0.12580E-03 rms(broyden)= 0.12578E-03 rms(prec ) = 0.13869E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9561 8.5099 6.3921 3.8730 2.5738 2.5738 1.9490 1.9490 1.1445 1.1445 1.2624 1.2624 0.9518 0.9518 1.0315 1.0315 0.9740 0.9740 0.9037 0.9037 0.9530 0.8629 0.8629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -22091.71005852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.81819199 PAW double counting = 18117.21542599 -17972.17477947 entropy T*S EENTRO = 0.01160296 eigenvalues EBANDS = -2104.60244150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.20633304 eV energy without entropy = -355.21793600 energy(sigma->0) = -355.21020070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2250576E-04 (-0.1145267E-06) number of electron 183.9999944 magnetization augmentation part 5.8845422 magnetization Broyden mixing: rms(total) = 0.57112E-04 rms(broyden)= 0.57005E-04 rms(prec ) = 0.66189E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9609 8.6349 6.6627 4.2882 2.7959 2.4105 2.0411 1.5303 1.5303 1.1020 1.1020 1.2443 1.2443 0.9573 0.9573 1.0702 1.0702 0.9625 0.9625 0.9048 0.9048 0.9174 0.9174 0.8908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -22091.71450878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.81816217 PAW double counting = 18117.25514153 -17972.21447069 entropy T*S EENTRO = 0.01160295 eigenvalues EBANDS = -2104.59800823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.20635555 eV energy without entropy = -355.21795850 energy(sigma->0) = -355.21022320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8675266E-05 (-0.4267336E-07) number of electron 183.9999944 magnetization augmentation part 5.8845422 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15736.99401990 -Hartree energ DENC = -22091.71853076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.81813369 PAW double counting = 18117.22643368 -17972.18576050 entropy T*S EENTRO = 0.01160295 eigenvalues EBANDS = -2104.59396878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.20636422 eV energy without entropy = -355.21796718 energy(sigma->0) = -355.21023187 -------------------------------------------------------------------------------------------------------- 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 -57.7834 2 -57.3735 3 -57.9302 4 -58.6077 5 -59.5745 6 -59.0055 7 -93.0119 8 -93.6448 9 -92.5773 10 -93.0532 11 -93.4370 12 -93.6326 13 -93.7559 14 -94.0076 15 -92.6470 16 -93.2001 17 -79.0308 18 -78.6417 19 -80.2582 20 -80.1478 21 -77.6731 22 -79.8759 23 -80.5257 24 -80.1083 25 -71.0988 26 -72.5668 27 -72.7200 28 -72.4999 29 -73.0234 30 -72.5622 31 -41.7011 32 -41.5473 33 -43.3720 34 -41.4162 35 -41.2042 36 -41.5563 37 -41.6606 38 -41.6868 39 -41.6000 40 -44.8225 41 -44.8865 42 -38.6475 43 -39.9373 44 -39.4406 45 -41.4364 46 -39.9040 47 -39.8169 48 -42.6875 49 -43.0173 50 -40.7189 51 -50.5604 52 -41.5904 53 -40.9303 54 -41.6635 55 -42.7153 56 -42.0916 57 -40.3810 58 -43.6840 59 -43.1958 60 -43.5250 61 -44.7124 62 -43.1231 63 -40.1793 64 -40.7795 65 -39.8811 66 -39.6320 67 -40.4980 68 -39.8989 69 -43.2844 70 -44.1973 71 -43.3390 72 -43.4979 E-fermi : -3.8812 XC(G=0): -1.0265 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9237 2.00000 2 -24.8883 2.00000 3 -24.5700 2.00000 4 -24.3798 2.00000 5 -23.7369 2.00000 6 -23.6399 2.00000 7 -23.6081 2.00000 8 -22.1395 2.00000 9 -21.3458 2.00000 10 -21.2942 2.00000 11 -20.9812 2.00000 12 -20.3876 2.00000 13 -19.8730 2.00000 14 -19.3766 2.00000 15 -18.3950 2.00000 16 -17.1744 2.00000 17 -16.7483 2.00000 18 -16.3441 2.00000 19 -16.1374 2.00000 20 -15.1196 2.00000 21 -14.2709 2.00000 22 -13.6350 2.00000 23 -13.5186 2.00000 24 -13.4454 2.00000 25 -12.7422 2.00000 26 -12.6164 2.00000 27 -12.3999 2.00000 28 -12.2539 2.00000 29 -12.1474 2.00000 30 -12.0377 2.00000 31 -11.9282 2.00000 32 -11.8841 2.00000 33 -11.8295 2.00000 34 -11.6428 2.00000 35 -11.5689 2.00000 36 -11.4430 2.00000 37 -11.0837 2.00000 38 -10.7927 2.00000 39 -10.7037 2.00000 40 -10.3634 2.00000 41 -10.2239 2.00000 42 -10.1351 2.00000 43 -10.0345 2.00000 44 -9.9740 2.00000 45 -9.7255 2.00000 46 -9.7069 2.00000 47 -9.6448 2.00000 48 -9.6046 2.00000 49 -9.3782 2.00000 50 -9.2828 2.00000 51 -9.1536 2.00000 52 -9.1290 2.00000 53 -8.9144 2.00000 54 -8.8353 2.00000 55 -8.7443 2.00000 56 -8.6539 2.00000 57 -8.6048 2.00000 58 -8.5348 2.00000 59 -8.4225 2.00000 60 -8.1600 2.00000 61 -8.0424 2.00000 62 -7.9920 2.00000 63 -7.9162 2.00000 64 -7.8257 2.00000 65 -7.7384 2.00000 66 -7.6952 2.00000 67 -7.6065 2.00000 68 -7.6037 2.00000 69 -7.3920 2.00000 70 -7.2729 2.00000 71 -7.1879 2.00000 72 -7.1421 2.00000 73 -7.0613 2.00000 74 -6.8977 2.00000 75 -6.7709 2.00000 76 -6.7241 2.00000 77 -6.6901 2.00000 78 -6.6311 2.00000 79 -6.5992 2.00000 80 -6.2481 2.00000 81 -6.1875 2.00000 82 -6.1044 2.00000 83 -6.0303 2.00000 84 -5.7537 2.00000 85 -5.6988 2.00000 86 -5.6932 2.00000 87 -5.5812 2.00000 88 -5.4123 2.00000 89 -5.1416 2.00000 90 -4.8043 2.00000 91 -4.5690 2.00001 92 -4.0496 1.99999 93 -2.2954 -0.00000 94 -1.7535 -0.00000 95 -1.1722 -0.00000 96 -0.9908 -0.00000 97 -0.9409 -0.00000 98 -0.7846 -0.00000 99 -0.7204 -0.00000 100 -0.5776 -0.00000 101 -0.4759 -0.00000 102 -0.3015 -0.00000 103 -0.1118 -0.00000 104 -0.0122 -0.00000 105 0.0276 -0.00000 106 0.0437 -0.00000 107 0.1071 -0.00000 108 0.1592 -0.00000 109 0.2243 -0.00000 110 0.3054 -0.00000 111 0.3408 -0.00000 112 0.3835 -0.00000 113 0.4370 -0.00000 114 0.4976 -0.00000 115 0.5497 -0.00000 116 0.5816 -0.00000 117 0.5989 -0.00000 118 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-2.914 0.101 0.202 -0.092 0.015 0.031 -0.015 -2.914 1.250 -0.084 -0.163 0.084 -0.009 -0.017 0.009 0.101 -0.084 1.565 0.007 -0.006 0.133 -0.003 0.004 0.202 -0.163 0.007 1.560 -0.027 -0.003 0.125 -0.005 -0.092 0.084 -0.006 -0.027 1.550 0.003 -0.005 0.121 0.015 -0.009 0.133 -0.003 0.003 0.012 -0.000 0.000 0.031 -0.017 -0.003 0.125 -0.005 -0.000 0.010 -0.001 -0.015 0.009 0.004 -0.005 0.121 0.000 -0.001 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 4838.15756 5047.13943 5851.68473 789.18075 -282.64612 1051.85205 Hartree 6748.28514 7080.57137 8262.86941 708.37245 -273.74215 970.43273 E(xc) -719.23317 -719.56997 -720.15009 1.12375 -0.33868 0.31256 Local -13568.56492-14095.72091-16103.17928 -1496.67752 531.70065 -2000.99601 n-local -51.76125 -45.48851 -54.92358 -6.45542 5.98951 -4.19454 augment 8.91922 7.24896 9.91327 0.68574 0.88356 -0.31321 Kinetic 2727.96704 2699.44765 2751.05782 -3.67708 21.27665 -12.24255 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.4676406 -13.6092229 10.0350168 -7.4473214 3.1234089 4.8510134 in kB -0.6173084 -2.4227098 1.7864307 -1.3257699 0.5560283 0.8635760 external PRESSURE = -0.4178625 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 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0.313998 -0.444808 8.06139 7.45149 5.29142 -0.083167 -0.291189 0.502596 9.15014 7.55545 3.92627 0.238511 -0.058817 -0.068397 7.42889 7.56873 3.66987 -0.728694 -0.105716 -0.523436 3.48370 9.18891 2.80865 0.156603 0.100408 0.132104 3.83161 8.72156 4.50565 0.026398 0.048723 -0.138695 4.98641 8.31213 3.21674 -0.185947 0.081118 0.044967 5.44868 11.66179 1.76253 -0.587355 0.439365 -0.518438 3.32867 11.69432 4.62682 -1.022191 -0.385131 0.555165 11.97815 11.72612 4.21404 -0.797420 -1.110159 1.847358 10.96647 11.97170 6.50706 -0.574016 1.626814 1.338784 14.31572 8.03209 6.53122 0.217735 2.356122 -1.638105 13.98416 9.87840 4.42992 -0.038782 0.217138 -5.234900 10.48457 7.42663 6.67976 0.882181 0.958535 0.931415 12.79492 7.70748 8.00783 -1.464055 0.532390 -0.233556 9.47168 9.45028 8.43357 3.380648 0.519709 1.839551 11.24521 9.78564 9.39890 -2.328036 0.057711 -0.760844 15.37844 10.82858 5.00543 1.212273 -0.396309 -4.711751 15.12705 10.67315 7.21734 8.645860 -12.288598 11.752466 18.46970 12.70269 8.28558 1.164766 2.388170 -1.990563 19.66870 11.85450 6.48087 -0.809099 2.298965 0.931152 18.43175 12.56091 4.44619 -0.081898 -0.595670 -0.226407 15.38252 11.01505 8.00473 3.349993 4.852280 3.749379 15.60298 11.09863 5.62055 2.594210 0.912447 -1.635974 15.86412 13.24997 6.87049 -0.562698 -3.970766 0.566878 17.70517 16.51746 6.68850 -1.144431 2.052300 -0.185029 17.74069 15.63576 8.24492 0.037641 0.086190 -0.145176 16.76691 15.00451 6.90771 -1.705230 -0.077883 -0.259550 19.21967 15.04337 4.39778 0.325671 -0.509437 -1.073934 20.48822 15.97705 7.32873 0.187469 -3.956791 -2.043488 19.24337 8.44031 4.89730 -0.175739 -0.472766 0.556769 20.05690 8.08091 7.19479 -0.593420 0.079624 0.018938 15.73996 5.88303 5.82161 -1.037052 -0.746730 0.116928 16.68987 7.32419 4.11939 0.159384 -0.234417 0.196689 15.63781 8.32357 8.17664 -0.472632 0.756927 0.363122 16.27969 6.02304 8.37915 -0.089971 -0.015628 0.227730 18.03320 8.74946 9.77418 -0.237325 -1.487140 -0.267930 18.55567 7.15083 9.66670 1.799246 -1.240804 0.523214 18.71066 5.43085 4.09883 0.084198 -0.095702 -0.110564 18.24953 4.46954 5.38944 0.233670 -0.552035 0.296698 ----------------------------------------------------------------------------------- total drift: -0.002101 0.000467 0.033967 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -355.2063642239 eV energy without entropy= -355.2179671764 energy(sigma->0) = -355.21023187 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.465 0.013 2.149 2 0.678 1.540 0.018 2.236 3 0.670 1.492 0.017 2.180 4 0.724 1.277 0.008 2.009 5 0.703 1.203 0.023 1.929 6 0.699 1.673 0.021 2.393 7 0.664 0.929 0.307 1.899 8 0.668 0.925 0.297 1.890 9 0.677 0.922 0.246 1.846 10 0.712 0.944 0.227 1.883 11 0.675 0.833 0.149 1.658 12 0.661 0.828 0.280 1.770 13 0.723 1.104 0.402 2.230 14 0.677 0.899 0.212 1.788 15 0.692 1.068 0.304 2.064 16 0.687 1.006 0.246 1.939 17 1.244 2.967 0.011 4.223 18 1.234 2.900 0.003 4.137 19 1.240 2.962 0.010 4.211 20 1.243 2.950 0.011 4.204 21 1.267 2.818 0.009 4.094 22 1.239 2.941 0.004 4.184 23 1.269 2.875 0.012 4.156 24 1.279 2.802 0.008 4.090 25 0.978 2.114 0.006 3.097 26 0.942 2.156 0.010 3.108 27 1.048 2.272 0.037 3.357 28 0.984 2.248 0.007 3.239 29 0.969 2.239 0.015 3.222 30 0.966 2.264 0.014 3.244 31 0.158 0.002 0.000 0.161 32 0.155 0.002 0.000 0.157 33 0.156 0.006 0.000 0.163 34 0.165 0.002 0.000 0.167 35 0.162 0.002 0.000 0.164 36 0.167 0.002 0.000 0.169 37 0.160 0.002 0.000 0.162 38 0.161 0.002 0.000 0.163 39 0.160 0.002 0.000 0.162 40 0.159 0.006 0.000 0.166 41 0.162 0.006 0.000 0.169 42 0.130 0.000 0.000 0.130 43 0.165 0.001 0.000 0.166 44 0.121 0.000 0.000 0.122 45 0.177 0.001 0.000 0.178 46 0.137 0.000 0.000 0.138 47 0.137 0.000 0.000 0.138 48 0.131 0.003 0.000 0.134 49 0.144 0.003 0.000 0.147 50 0.182 0.002 0.000 0.184 51 0.250 0.015 0.001 0.266 52 0.133 0.001 0.000 0.134 53 0.109 0.000 0.000 0.110 54 0.152 0.006 0.000 0.158 55 0.130 0.002 0.000 0.133 56 0.164 0.004 0.000 0.168 57 0.120 0.001 0.000 0.120 58 0.168 0.003 0.000 0.171 59 0.156 0.002 0.000 0.159 60 0.165 0.003 0.000 0.168 61 0.155 0.006 0.000 0.160 62 0.121 0.002 0.000 0.123 63 0.146 0.001 0.000 0.146 64 0.147 0.001 0.000 0.147 65 0.160 0.001 0.000 0.161 66 0.149 0.001 0.000 0.150 67 0.157 0.001 0.000 0.158 68 0.153 0.001 0.000 0.153 69 0.150 0.003 0.000 0.154 70 0.173 0.005 0.000 0.178 71 0.161 0.004 0.000 0.165 72 0.165 0.004 0.000 0.169 -------------------------------------------------- tot 33.36 54.73 2.93 91.02 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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): 650.635 User time (sec): 586.270 System time (sec): 64.365 Elapsed time (sec): 652.943 Maximum memory used (kb): 1292668. Average memory used (kb): N/A Minor page faults: 351754 Major page faults: 0 Voluntary context switches: 11837