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 2024.09.19 22:30:39 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 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 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 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 F 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 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 = 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 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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.849 0.308 0.063- 13 2.36 3 2.38 19 2.38 24 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.100 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.383 0.318- 9 2.33 23 2.35 2 2.35 3 2.36 5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38 6 0.106 0.538 0.306- 44 1.67 9 2.35 5 2.37 26 2.38 7 0.851 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.354 0.662 0.516- 76 1.63 43 1.70 80 1.71 74 1.74 78 1.76 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.39 16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39 17 0.102 0.543 0.823- 48 1.62 16 2.38 36 2.38 20 2.40 18 0.851 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.101 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.349 0.308 0.063- 33 2.36 3 2.38 39 2.38 24 2.38 23 0.349 0.386 0.445- 32 2.35 4 2.35 25 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36 26 0.358 0.542 0.435- 43 1.61 27 2.38 6 2.38 38 2.39 27 0.610 0.539 0.308- 52 1.67 30 2.36 26 2.38 5 2.38 28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37 31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 33 2.36 13 2.36 34 2.36 40 2.38 36 0.352 0.537 0.954- 47 1.67 28 2.34 37 2.38 17 2.38 37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.38 16 2.39 38 0.350 0.465 0.562- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.588 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.69 43 0.362 0.595 0.519- 26 1.61 11 1.70 44 0.112 0.590 0.209- 59 1.01 6 1.67 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.126 0.603 0.777- 63 0.98 17 1.62 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.870 0.591 0.536- 66 0.98 5 1.64 52 0.616 0.591 0.211- 67 1.01 27 1.67 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.01 16 1.67 56 0.594 0.596 0.746- 37 1.63 42 1.66 57 0.835 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.011 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.091 0.624 0.704- 48 0.98 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.942 0.623 0.521- 51 0.98 67 0.514 0.595 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.761 0.595 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.432 0.754 0.661- 79 0.99 74 0.436 0.688 0.653- 42 1.69 11 1.74 75 0.783 0.680 0.716- 42 1.60 76 0.275 0.682 0.385- 11 1.63 77 0.552 0.678 0.889- 42 1.60 78 0.140 0.662 0.574- 11 1.76 79 0.436 0.793 0.659- 73 0.99 80 0.561 0.675 0.464- 11 1.71 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 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 : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.849461000 0.307641790 0.062900930 0.849814470 0.385190310 0.444611550 0.099523280 0.307433330 0.192958200 0.099910680 0.383489020 0.318411340 0.860043660 0.541746120 0.438760590 0.105542670 0.538378030 0.306296680 0.851273030 0.458640280 0.065737570 0.845569090 0.229720520 0.442259630 0.100695950 0.458859740 0.194476390 0.095473630 0.228970410 0.313822950 0.354116050 0.662071350 0.516305360 0.849703530 0.307962930 0.564988080 0.850324540 0.384169680 0.938533130 0.099902900 0.309237320 0.694128610 0.100424940 0.387825480 0.811960820 0.850601750 0.537457000 0.951096830 0.102286460 0.542972170 0.823452830 0.850871290 0.464112200 0.561694530 0.845649270 0.228982840 0.942658080 0.100542300 0.466815630 0.691930530 0.095880180 0.230193270 0.814775040 0.349180680 0.307553840 0.062790480 0.349481390 0.386200840 0.444951540 0.599077960 0.307800260 0.192962990 0.599577260 0.383882390 0.318663750 0.357508700 0.542457480 0.434855020 0.610409710 0.539374080 0.307709620 0.352007410 0.458282850 0.067921360 0.345426740 0.229895720 0.442108970 0.603334650 0.459448030 0.195069880 0.595502060 0.229276770 0.313893660 0.349137370 0.308499310 0.564113530 0.349912340 0.384177970 0.939361090 0.598977620 0.308435590 0.693547250 0.599692120 0.386536930 0.812366070 0.351709620 0.536565460 0.953565770 0.598971910 0.540779990 0.821711880 0.350280580 0.465214110 0.561506050 0.345766360 0.228945370 0.942779610 0.600083940 0.464851670 0.691679960 0.595538340 0.229686870 0.814587470 0.588073760 0.661889110 0.748127080 0.362168350 0.595158990 0.518565060 0.111924900 0.589628290 0.208972110 0.334660750 0.178459480 0.540721390 0.084360190 0.177264570 0.215966510 0.364241510 0.588795290 0.047460090 0.126316540 0.603439280 0.776706710 0.334466530 0.177424030 0.041096320 0.084642620 0.179501240 0.714095330 0.870397180 0.591451820 0.535818490 0.616363010 0.590856890 0.210795400 0.834401690 0.178306360 0.540941180 0.584650230 0.177637760 0.215820180 0.860846870 0.589800880 0.044953590 0.594393060 0.596395020 0.746329220 0.834568340 0.177416160 0.040890250 0.584622680 0.178796730 0.714468870 0.011243620 0.593663470 0.149390840 0.933553120 0.175080390 0.601170390 0.183311080 0.173697510 0.155795990 0.263320960 0.594241620 0.106311730 0.091022170 0.623675970 0.703518330 0.933547280 0.173816080 0.101026120 0.184132640 0.175734150 0.654293620 0.941654360 0.623128020 0.521427780 0.513945780 0.595046850 0.152670790 0.433832860 0.174788380 0.600745800 0.683649410 0.174069080 0.155677840 0.761130260 0.594720900 0.105467790 0.433489910 0.173923070 0.101232760 0.683930160 0.175295000 0.654411750 0.431617730 0.753780780 0.661227980 0.435515490 0.688226580 0.653363920 0.782641920 0.680341450 0.716416370 0.274980500 0.681536790 0.384538290 0.552364960 0.678099110 0.888625840 0.139885540 0.662316130 0.573882260 0.436169620 0.792661570 0.658940580 0.560817730 0.674634570 0.464481210 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 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.039484802 0.046137123 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204 number of dos NEDOS = 301 number of ions NIONS = 80 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 272160 max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525 dimension x,y,z NGX = 40 NGY = 126 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108 support grid NGXF= 80 NGYF= 252 NGZF= 108 ions per type = 42 16 15 1 6 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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. 12.50 41.30 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 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= -0.134E-26a.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 = 28.09 16.00 1.00 14.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 326.0000 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 = 0.12E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 26.29 177.42 Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331 Thomas-Fermi vector in A = 1.999610 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 41 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 : 2103.27 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.84946100 0.30764179 0.06290093 0.84981447 0.38519031 0.44461155 0.09952328 0.30743333 0.19295820 0.09991068 0.38348902 0.31841134 0.86004366 0.54174612 0.43876059 0.10554267 0.53837803 0.30629668 0.85127303 0.45864028 0.06573757 0.84556909 0.22972052 0.44225963 0.10069595 0.45885974 0.19447639 0.09547363 0.22897041 0.31382295 0.35411605 0.66207135 0.51630536 0.84970353 0.30796293 0.56498808 0.85032454 0.38416968 0.93853313 0.09990290 0.30923732 0.69412861 0.10042494 0.38782548 0.81196082 0.85060175 0.53745700 0.95109683 0.10228646 0.54297217 0.82345283 0.85087129 0.46411220 0.56169453 0.84564927 0.22898284 0.94265808 0.10054230 0.46681563 0.69193053 0.09588018 0.23019327 0.81477504 0.34918068 0.30755384 0.06279048 0.34948139 0.38620084 0.44495154 0.59907796 0.30780026 0.19296299 0.59957726 0.38388239 0.31866375 0.35750870 0.54245748 0.43485502 0.61040971 0.53937408 0.30770962 0.35200741 0.45828285 0.06792136 0.34542674 0.22989572 0.44210897 0.60333465 0.45944803 0.19506988 0.59550206 0.22927677 0.31389366 0.34913737 0.30849931 0.56411353 0.34991234 0.38417797 0.93936109 0.59897762 0.30843559 0.69354725 0.59969212 0.38653693 0.81236607 0.35170962 0.53656546 0.95356577 0.59897191 0.54077999 0.82171188 0.35028058 0.46521411 0.56150605 0.34576636 0.22894537 0.94277961 0.60008394 0.46485167 0.69167996 0.59553834 0.22968687 0.81458747 0.58807376 0.66188911 0.74812708 0.36216835 0.59515899 0.51856506 0.11192490 0.58962829 0.20897211 0.33466075 0.17845948 0.54072139 0.08436019 0.17726457 0.21596651 0.36424151 0.58879529 0.04746009 0.12631654 0.60343928 0.77670671 0.33446653 0.17742403 0.04109632 0.08464262 0.17950124 0.71409533 0.87039718 0.59145182 0.53581849 0.61636301 0.59085689 0.21079540 0.83440169 0.17830636 0.54094118 0.58465023 0.17763776 0.21582018 0.86084687 0.58980088 0.04495359 0.59439306 0.59639502 0.74632922 0.83456834 0.17741616 0.04089025 0.58462268 0.17879673 0.71446887 0.01124362 0.59366347 0.14939084 0.93355312 0.17508039 0.60117039 0.18331108 0.17369751 0.15579599 0.26332096 0.59424162 0.10631173 0.09102217 0.62367597 0.70351833 0.93354728 0.17381608 0.10102612 0.18413264 0.17573415 0.65429362 0.94165436 0.62312802 0.52142778 0.51394578 0.59504685 0.15267079 0.43383286 0.17478838 0.60074580 0.68364941 0.17406908 0.15567784 0.76113026 0.59472090 0.10546779 0.43348991 0.17392307 0.10123276 0.68393016 0.17529500 0.65441175 0.43161773 0.75378078 0.66122798 0.43551549 0.68822658 0.65336392 0.78264192 0.68034145 0.71641637 0.27498050 0.68153679 0.38453829 0.55236496 0.67809911 0.88862584 0.13988554 0.66231613 0.57388226 0.43616962 0.79266157 0.65894058 0.56081773 0.67463457 0.46448121 position of ions in cartesian coordinates (Angst): 6.50950459 7.79139750 0.68167373 6.51221327 9.75540683 4.81837097 0.76265685 7.78611800 2.09113818 0.76562553 9.71231962 3.45070648 6.59060057 13.72037058 4.75496259 0.80878403 13.63506966 3.31941676 6.52339036 11.61561546 0.71241514 6.47968049 5.81794783 4.79288260 0.77164313 11.62117355 2.10759120 0.73162397 5.79895040 3.40098090 2.71362670 16.76775142 5.59533543 6.51136312 7.79953076 6.12292272 6.51612198 9.72955815 10.17112755 0.76556591 7.83180621 7.52245222 0.76956636 9.82214567 8.79943052 6.51824627 13.61174347 10.30728363 0.78383137 13.75142177 8.92397242 6.52031178 11.75419840 6.08722966 6.48029492 5.79926520 10.21583070 0.77046570 11.82266601 7.49863106 0.73473941 5.82992079 8.82992895 2.67580647 7.78917006 0.68047676 2.67811084 9.78099971 4.82205553 4.59079432 7.79541094 2.09119009 4.59462050 9.72228219 3.45344191 2.73962492 13.73838663 4.71263691 4.67763065 13.66029582 3.33472916 2.69746798 11.60656312 0.73608144 2.64703965 5.82238498 4.79124986 4.62341376 11.63607270 2.11402301 4.56339184 5.80670933 3.40174721 2.67547458 7.81311522 6.11344499 2.68141325 9.72976810 10.18010037 4.59002540 7.81150144 7.51615187 4.59550068 9.78951160 8.80382232 2.69518599 13.58916415 10.33404018 4.58998164 13.69590218 8.90510529 2.68423511 11.78210559 6.08518706 2.64964219 5.79831623 10.21714776 4.59850324 11.77292636 7.49591556 4.56366985 5.81709561 8.82789621 4.50646803 16.76313598 8.10764768 2.77533228 15.07311561 5.61982438 0.85769170 14.93304400 2.26468509 2.56453879 4.51970048 5.85993829 0.64646057 4.48943795 2.34048522 2.79121912 14.91194727 0.51433733 0.96797628 15.28282389 8.41737256 2.56305047 4.49347647 0.44537150 0.64862486 4.54608430 7.73883676 6.66994063 14.97922708 5.80680429 4.72325138 14.96415977 2.28444456 6.39410359 4.51582253 5.86232021 4.48023318 4.49888944 2.33889940 6.59675565 14.93741505 0.48717374 4.55489346 15.10441956 8.08816380 6.39538065 4.49327715 0.44313827 4.48002206 4.52824174 7.74288491 0.08616098 15.03523977 1.61898737 7.15391091 4.43412097 6.51503982 1.40473114 4.39909788 1.68840165 2.01785485 15.04988212 1.15212786 0.69751199 15.79534235 7.62421106 7.15386616 4.40210081 1.09484633 1.41102683 4.45067823 7.09075008 7.21599153 15.78146486 5.65084842 3.93841791 15.07027553 1.65453305 3.32450459 4.42672547 6.51043843 5.23887379 4.40850833 1.68712123 5.83261730 15.06202046 1.14298186 3.32187653 4.40481046 1.09708574 5.24102521 4.43955623 7.09203028 3.30752983 19.09040279 7.16589954 3.33739875 17.43016401 7.08067468 5.99746330 17.23046363 7.76399047 2.10720307 17.26073705 4.16734143 4.23282792 17.17367368 9.63026927 1.07195688 16.77395077 6.21931126 3.34241142 20.07510545 7.14111039 4.29760235 17.08593005 5.03370364 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 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 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 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 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2355 Maximum index for augmentation-charges 4216 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2101793E+04 (-0.1160243E+05) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -37971.70902861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05075044 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01432198 eigenvalues EBANDS = -531.93825596 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.79328865 eV energy without entropy = 2101.77896667 energy(sigma->0) = 2101.78851466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2244148E+04 (-0.2153680E+04) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -37971.70902861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05075044 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01898481 eigenvalues EBANDS = -2776.09090337 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.35469593 eV energy without entropy = -142.37368074 energy(sigma->0) = -142.36102420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3239172E+03 (-0.3206395E+03) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -37971.70902861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05075044 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02310256 eigenvalues EBANDS = -3099.96602820 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.27190813 eV energy without entropy = -466.24880557 energy(sigma->0) = -466.26420727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1276291E+02 (-0.1271224E+02) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -37971.70902861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05075044 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02596749 eigenvalues EBANDS = -3112.72607396 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.03481882 eV energy without entropy = -479.00885133 energy(sigma->0) = -479.02616299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4614703E+00 (-0.4612522E+00) number of electron 326.0000306 magnetization augmentation part 12.2135721 magnetization Broyden mixing: rms(total) = 0.42697E+01 rms(broyden)= 0.42664E+01 rms(prec ) = 0.44560E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -37971.70902861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05075044 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02605689 eigenvalues EBANDS = -3113.18745490 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.49628916 eV energy without entropy = -479.47023227 energy(sigma->0) = -479.48760353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3202376E+02 (-0.1433763E+02) number of electron 326.0000274 magnetization augmentation part 9.4340331 magnetization Broyden mixing: rms(total) = 0.27086E+01 rms(broyden)= 0.27067E+01 rms(prec ) = 0.27680E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9062 0.9062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38377.91184665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.35725687 PAW double counting = 19885.32648974 -19216.36320624 entropy T*S EENTRO = 0.00988854 eigenvalues EBANDS = -2695.06113035 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.47252597 eV energy without entropy = -447.48241451 energy(sigma->0) = -447.47582215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1063237E+01 (-0.6364730E+01) number of electron 326.0000277 magnetization augmentation part 9.1174131 magnetization Broyden mixing: rms(total) = 0.13677E+01 rms(broyden)= 0.13659E+01 rms(prec ) = 0.14371E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9942 1.1976 0.7907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38430.75513874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.34875080 PAW double counting = 26831.14662442 -26162.19285977 entropy T*S EENTRO = -0.01601320 eigenvalues EBANDS = -2647.23714847 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.53576284 eV energy without entropy = -448.51974964 energy(sigma->0) = -448.53042510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2488 total energy-change (2. order) : 0.1799371E+01 (-0.8509870E+00) number of electron 326.0000273 magnetization augmentation part 9.0163192 magnetization Broyden mixing: rms(total) = 0.99967E+00 rms(broyden)= 0.99717E+00 rms(prec ) = 0.10790E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0188 1.2806 1.2806 0.4954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38438.27584380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.94362269 PAW double counting = 30772.53507958 -30103.20170388 entropy T*S EENTRO = 0.01423215 eigenvalues EBANDS = -2640.92180051 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.73639166 eV energy without entropy = -446.75062381 energy(sigma->0) = -446.74113571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.1228477E+00 (-0.1674780E+01) number of electron 326.0000282 magnetization augmentation part 9.4170538 magnetization Broyden mixing: rms(total) = 0.55120E+00 rms(broyden)= 0.54694E+00 rms(prec ) = 0.63791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1366 2.2078 0.9618 0.9618 0.4152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38454.67316388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.24639033 PAW double counting = 32811.28310256 -32141.76762732 entropy T*S EENTRO = -0.01449178 eigenvalues EBANDS = -2625.85777598 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.61354395 eV energy without entropy = -446.59905217 energy(sigma->0) = -446.60871336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) : 0.6824800E+00 (-0.8249898E-01) number of electron 326.0000272 magnetization augmentation part 9.1385287 magnetization Broyden mixing: rms(total) = 0.47241E+00 rms(broyden)= 0.46888E+00 rms(prec ) = 0.52824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0906 2.2678 1.0441 1.0441 0.7335 0.3633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38484.69646425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27661615 PAW double counting = 34879.81750561 -34210.53096144 entropy T*S EENTRO = -0.02101138 eigenvalues EBANDS = -2597.94677075 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93106394 eV energy without entropy = -445.91005256 energy(sigma->0) = -445.92406015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.4510637E-01 (-0.2682143E+00) number of electron 326.0000281 magnetization augmentation part 9.3250630 magnetization Broyden mixing: rms(total) = 0.40587E+00 rms(broyden)= 0.40204E+00 rms(prec ) = 0.47015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0642 2.2958 1.3459 0.9540 0.9540 0.5154 0.3200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38489.74017520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62091108 PAW double counting = 34943.89393355 -34274.52365866 entropy T*S EENTRO = -0.02058643 eigenvalues EBANDS = -2593.28640404 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.88595757 eV energy without entropy = -445.86537114 energy(sigma->0) = -445.87909543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.7385319E-01 (-0.1607259E+00) number of electron 326.0000274 magnetization augmentation part 9.1437565 magnetization Broyden mixing: rms(total) = 0.25642E+00 rms(broyden)= 0.25317E+00 rms(prec ) = 0.28608E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0952 2.0454 2.0454 0.9050 0.9050 0.9535 0.5070 0.3050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38488.28075124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81030144 PAW double counting = 34935.43436580 -34266.04445455 entropy T*S EENTRO = -0.04909176 eigenvalues EBANDS = -2594.85249619 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81210438 eV energy without entropy = -445.76301262 energy(sigma->0) = -445.79574046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.2433556E-01 (-0.9882181E-01) number of electron 326.0000280 magnetization augmentation part 9.3008110 magnetization Broyden mixing: rms(total) = 0.29915E+00 rms(broyden)= 0.29723E+00 rms(prec ) = 0.34590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1335 2.3950 2.3950 0.9194 0.9194 0.8479 0.8479 0.4532 0.2904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38487.52117579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69582722 PAW double counting = 34723.76594385 -34054.26876359 entropy T*S EENTRO = -0.05361165 eigenvalues EBANDS = -2595.62468211 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.83643994 eV energy without entropy = -445.78282830 energy(sigma->0) = -445.81856939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5232427E-01 (-0.4000921E-01) number of electron 326.0000276 magnetization augmentation part 9.2043393 magnetization Broyden mixing: rms(total) = 0.62564E-01 rms(broyden)= 0.58437E-01 rms(prec ) = 0.66644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1754 2.5967 2.5840 1.1719 0.8520 0.8520 0.8953 0.8953 0.4433 0.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38486.81611400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79617649 PAW double counting = 34636.99997603 -33967.48491340 entropy T*S EENTRO = -0.07610405 eigenvalues EBANDS = -2596.37315885 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78411567 eV energy without entropy = -445.70801162 energy(sigma->0) = -445.75874765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.8028277E-02 (-0.1403668E-02) number of electron 326.0000276 magnetization augmentation part 9.2142779 magnetization Broyden mixing: rms(total) = 0.47116E-01 rms(broyden)= 0.46991E-01 rms(prec ) = 0.53683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1427 2.7181 2.4931 1.2618 0.9359 0.9359 0.7891 0.7891 0.7658 0.4495 0.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38486.39878501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82015493 PAW double counting = 34584.38111848 -33914.83634598 entropy T*S EENTRO = -0.07714940 eigenvalues EBANDS = -2596.85115909 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79214395 eV energy without entropy = -445.71499454 energy(sigma->0) = -445.76642748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.3255303E-05 (-0.3493277E-03) number of electron 326.0000276 magnetization augmentation part 9.2204696 magnetization Broyden mixing: rms(total) = 0.24912E-01 rms(broyden)= 0.24890E-01 rms(prec ) = 0.28946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1332 2.9119 2.3961 1.4308 0.9967 0.9967 0.8838 0.7382 0.7382 0.6397 0.4439 0.2889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38486.78729627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85331215 PAW double counting = 34579.89480455 -33910.35389453 entropy T*S EENTRO = -0.07851436 eigenvalues EBANDS = -2596.49057435 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79214069 eV energy without entropy = -445.71362633 energy(sigma->0) = -445.76596924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1537072E-02 (-0.1863505E-03) number of electron 326.0000277 magnetization augmentation part 9.2242297 magnetization Broyden mixing: rms(total) = 0.86414E-02 rms(broyden)= 0.83144E-02 rms(prec ) = 0.11385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1739 2.9835 2.2372 2.2372 0.9287 0.9287 0.9310 0.9310 0.7982 0.7982 0.2889 0.4458 0.5781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38487.04750620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88259075 PAW double counting = 34578.96917124 -33909.43266145 entropy T*S EENTRO = -0.08008490 eigenvalues EBANDS = -2596.25520933 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79367776 eV energy without entropy = -445.71359287 energy(sigma->0) = -445.76698280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2534409E-02 (-0.3771588E-04) number of electron 326.0000277 magnetization augmentation part 9.2251440 magnetization Broyden mixing: rms(total) = 0.10515E-01 rms(broyden)= 0.10490E-01 rms(prec ) = 0.13010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2331 3.2554 2.5627 2.3228 0.9863 0.9863 1.1036 1.1036 0.7937 0.7937 0.7923 0.2889 0.4459 0.5945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38486.90039515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89131828 PAW double counting = 34581.68986095 -33912.15810217 entropy T*S EENTRO = -0.08033969 eigenvalues EBANDS = -2596.40857650 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79621217 eV energy without entropy = -445.71587248 energy(sigma->0) = -445.76943228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.2766050E-02 (-0.7623743E-04) number of electron 326.0000277 magnetization augmentation part 9.2302363 magnetization Broyden mixing: rms(total) = 0.24298E-01 rms(broyden)= 0.24265E-01 rms(prec ) = 0.28359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2410 3.4206 2.4927 2.4927 1.2149 1.2149 0.9779 0.9779 0.9371 0.8028 0.8028 0.2889 0.4459 0.6714 0.6337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38486.39665408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87892648 PAW double counting = 34568.47206156 -33898.94078736 entropy T*S EENTRO = -0.08069455 eigenvalues EBANDS = -2596.90185239 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79897822 eV energy without entropy = -445.71828368 energy(sigma->0) = -445.77208004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.1308390E-02 (-0.1095636E-03) number of electron 326.0000276 magnetization augmentation part 9.2170832 magnetization Broyden mixing: rms(total) = 0.23664E-01 rms(broyden)= 0.23390E-01 rms(prec ) = 0.26969E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3098 4.0496 2.6217 2.2142 2.2142 0.9967 0.9967 1.0361 1.0361 0.7901 0.7901 0.8458 0.2889 0.4457 0.7058 0.6149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38486.21682980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88805354 PAW double counting = 34576.60211924 -33907.07333960 entropy T*S EENTRO = -0.07846697 eigenvalues EBANDS = -2597.09184515 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80028661 eV energy without entropy = -445.72181965 energy(sigma->0) = -445.77413096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.7580085E-03 (-0.4399748E-04) number of electron 326.0000276 magnetization augmentation part 9.2249541 magnetization Broyden mixing: rms(total) = 0.32802E-02 rms(broyden)= 0.29990E-02 rms(prec ) = 0.35357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3209 4.3498 2.8886 2.3640 1.9836 1.0324 1.0324 1.0947 1.0947 0.8022 0.8022 0.8671 0.8671 0.2889 0.4457 0.6109 0.6109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38485.89724766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87439188 PAW double counting = 34572.97185973 -33903.43740872 entropy T*S EENTRO = -0.07981619 eigenvalues EBANDS = -2597.40284579 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80104462 eV energy without entropy = -445.72122843 energy(sigma->0) = -445.77443923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.4101646E-03 (-0.1187760E-04) number of electron 326.0000276 magnetization augmentation part 9.2242499 magnetization Broyden mixing: rms(total) = 0.12436E-02 rms(broyden)= 0.12410E-02 rms(prec ) = 0.14419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 5.6032 3.0095 2.5009 1.7734 1.7734 0.9594 0.9594 0.9803 0.9803 0.9437 0.7786 0.7786 0.2889 0.4457 0.7010 0.6262 0.6006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38485.92584199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88093793 PAW double counting = 34578.89887929 -33909.36588702 entropy T*S EENTRO = -0.07974151 eigenvalues EBANDS = -2597.37982360 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80145479 eV energy without entropy = -445.72171328 energy(sigma->0) = -445.77487428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2709717E-03 (-0.8581738E-05) number of electron 326.0000276 magnetization augmentation part 9.2237553 magnetization Broyden mixing: rms(total) = 0.30402E-02 rms(broyden)= 0.30312E-02 rms(prec ) = 0.33730E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4077 6.2554 3.1576 2.4425 1.9068 1.4643 1.0603 1.0603 1.0446 0.9501 0.9501 0.2889 0.8089 0.8089 0.4457 0.7179 0.7179 0.6290 0.6290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38485.94545745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88553374 PAW double counting = 34582.42358417 -33912.89262824 entropy T*S EENTRO = -0.07989233 eigenvalues EBANDS = -2597.36288778 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80172576 eV energy without entropy = -445.72183343 energy(sigma->0) = -445.77509498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1544 total energy-change (2. order) :-0.1109858E-03 (-0.3755144E-05) number of electron 326.0000276 magnetization augmentation part 9.2230525 magnetization Broyden mixing: rms(total) = 0.21662E-02 rms(broyden)= 0.21410E-02 rms(prec ) = 0.25155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4270 6.7513 3.1463 2.3679 2.0446 1.7552 1.1050 1.1050 1.0215 1.0215 0.8969 0.8969 0.2889 0.7711 0.7711 0.7653 0.7653 0.4457 0.5967 0.5967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38485.81572297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87973722 PAW double counting = 34580.43401448 -33910.90173223 entropy T*S EENTRO = -0.07966956 eigenvalues EBANDS = -2597.48848582 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80183674 eV energy without entropy = -445.72216718 energy(sigma->0) = -445.77528022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1232 total energy-change (2. order) :-0.6482372E-04 (-0.2053820E-05) number of electron 326.0000276 magnetization augmentation part 9.2234180 magnetization Broyden mixing: rms(total) = 0.15893E-02 rms(broyden)= 0.15890E-02 rms(prec ) = 0.18300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4354 7.0144 2.8827 2.4630 2.4630 1.6681 1.2837 1.0234 1.0234 0.9382 0.9382 0.9974 0.9974 0.2889 0.7825 0.7825 0.4457 0.7820 0.7131 0.6098 0.6098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38485.78670031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87896719 PAW double counting = 34578.99702059 -33909.46486453 entropy T*S EENTRO = -0.07969813 eigenvalues EBANDS = -2597.51664851 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80190157 eV energy without entropy = -445.72220344 energy(sigma->0) = -445.77533552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.5467046E-04 (-0.4104176E-06) number of electron 326.0000276 magnetization augmentation part 9.2234564 magnetization Broyden mixing: rms(total) = 0.17005E-02 rms(broyden)= 0.17004E-02 rms(prec ) = 0.19606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4593 7.3759 3.1273 2.5795 2.5795 1.4347 1.4347 1.0361 1.0361 1.1473 0.9423 0.9423 1.0087 1.0087 0.2889 0.7788 0.7788 0.4457 0.7480 0.7480 0.6021 0.6021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38485.76349284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87900573 PAW double counting = 34578.64295897 -33909.11035593 entropy T*S EENTRO = -0.07968308 eigenvalues EBANDS = -2597.54041120 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80195624 eV energy without entropy = -445.72227315 energy(sigma->0) = -445.77539521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.3482065E-04 (-0.3746490E-06) number of electron 326.0000276 magnetization augmentation part 9.2239332 magnetization Broyden mixing: rms(total) = 0.25800E-03 rms(broyden)= 0.21786E-03 rms(prec ) = 0.24645E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4803 7.4871 2.9459 2.9459 2.4789 1.7945 1.7945 1.0786 1.0786 1.2356 0.9567 0.9567 0.2889 0.9377 0.9377 0.7791 0.7791 0.9079 0.4457 0.7664 0.7664 0.6022 0.6022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38485.75538092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87910992 PAW double counting = 34579.03318287 -33909.50047174 entropy T*S EENTRO = -0.07976734 eigenvalues EBANDS = -2597.54868597 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80199106 eV energy without entropy = -445.72222371 energy(sigma->0) = -445.77540194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1882945E-04 (-0.1954054E-06) number of electron 326.0000276 magnetization augmentation part 9.2239868 magnetization Broyden mixing: rms(total) = 0.39315E-03 rms(broyden)= 0.38986E-03 rms(prec ) = 0.44457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4874 7.6809 3.4012 3.0276 2.3982 1.7393 1.7393 1.1100 1.1100 1.1071 1.1071 0.9295 0.9295 1.0222 1.0222 0.2889 0.7776 0.7776 0.4457 0.8365 0.8365 0.7191 0.6018 0.6018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38485.74962399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87948806 PAW double counting = 34579.02089951 -33909.48851083 entropy T*S EENTRO = -0.07978361 eigenvalues EBANDS = -2597.55450115 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80200989 eV energy without entropy = -445.72222628 energy(sigma->0) = -445.77541535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.1220281E-04 (-0.8988428E-07) number of electron 326.0000276 magnetization augmentation part 9.2238844 magnetization Broyden mixing: rms(total) = 0.16057E-03 rms(broyden)= 0.16031E-03 rms(prec ) = 0.18242E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5104 7.7237 3.7611 3.0903 2.3553 2.1866 1.5558 1.3440 1.3440 1.1027 1.1027 0.2889 0.9417 0.9417 0.9883 0.9883 0.7792 0.7792 0.9162 0.9162 0.4457 0.7475 0.7475 0.6012 0.6012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38485.73950857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87948666 PAW double counting = 34579.13532758 -33909.60312563 entropy T*S EENTRO = -0.07977233 eigenvalues EBANDS = -2597.56445192 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80202209 eV energy without entropy = -445.72224976 energy(sigma->0) = -445.77543131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5598005E-05 (-0.4073102E-07) number of electron 326.0000276 magnetization augmentation part 9.2238844 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23795.28814791 -Hartree energ DENC = -38485.73172503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87948026 PAW double counting = 34579.24574904 -33909.71350960 entropy T*S EENTRO = -0.07976146 eigenvalues EBANDS = -2597.57228302 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80202769 eV energy without entropy = -445.72226623 energy(sigma->0) = -445.77544053 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.9281 2 -89.9372 3 -89.9223 4 -89.9114 5 -90.0913 6 -90.1078 7 -89.7943 8 -90.2671 9 -89.7983 10 -90.2581 11 -89.8592 12 -89.8871 13 -89.9232 14 -89.9094 15 -89.9940 16 -90.1331 17 -90.1074 18 -89.9183 19 -90.2574 20 -89.9564 21 -90.2708 22 -89.9203 23 -89.9536 24 -89.9271 25 -89.9101 26 -90.0451 27 -90.1284 28 -89.7751 29 -90.2714 30 -89.8025 31 -90.2601 32 -89.8974 33 -89.9260 34 -89.8992 35 -89.9745 36 -90.0924 37 -90.2106 38 -89.9180 39 -90.2514 40 -89.9534 41 -90.2666 42 -90.1192 43 -76.1362 44 -76.8180 45 -77.0423 46 -77.0402 47 -76.7689 48 -76.3201 49 -77.0387 50 -77.0461 51 -76.4368 52 -76.8242 53 -77.0317 54 -77.0401 55 -76.8133 56 -76.5141 57 -77.0436 58 -77.0355 59 -39.9876 60 -40.3466 61 -40.3730 62 -39.9295 63 -39.7759 64 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-.818E+01 0.161E-02 0.153E-02 0.123E-02 0.116E+02 -.812E+03 -.243E+02 -.100E+02 0.858E+03 0.230E+02 -.163E+01 -.465E+02 0.136E+01 0.385E-04 -.219E-02 -.692E-04 -.243E+03 -.758E+03 0.236E+03 0.275E+03 0.767E+03 -.248E+03 -.322E+02 -.908E+01 0.122E+02 -.103E-02 0.112E-02 0.328E-02 ----------------------------------------------------------------------------------------------- -.591E+02 0.659E+02 0.339E+02 0.000E+00 0.227E-12 0.568E-13 0.591E+02 -.659E+02 -.338E+02 -.419E-03 0.207E-01 0.331E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50950 7.79140 0.68167 -0.002320 0.015795 0.007210 6.51221 9.75541 4.81837 0.000100 0.006640 -0.001053 0.76266 7.78612 2.09114 -0.008027 0.014864 0.003551 0.76563 9.71232 3.45071 -0.020297 -0.003749 0.010513 6.59060 13.72037 4.75496 -0.006325 0.065181 0.059279 0.80878 13.63507 3.31942 0.098189 0.013444 0.011300 6.52339 11.61562 0.71242 -0.000432 -0.005560 -0.023385 6.47968 5.81795 4.79288 0.000773 -0.009963 -0.004725 0.77164 11.62117 2.10759 0.010244 -0.035832 -0.043386 0.73162 5.79895 3.40098 -0.001298 0.001764 -0.001079 2.71363 16.76775 5.59534 -0.098427 0.034562 -0.024813 6.51136 7.79953 6.12292 -0.000299 0.006979 0.005561 6.51612 9.72956 10.17113 0.003755 0.000114 -0.011095 0.76557 7.83181 7.52245 -0.004758 -0.004733 -0.013588 0.76957 9.82215 8.79943 -0.002150 -0.013084 0.020342 6.51825 13.61174 10.30728 0.023525 0.030550 -0.022793 0.78383 13.75142 8.92397 0.032022 0.119594 -0.081191 6.52031 11.75420 6.08723 -0.004270 -0.009198 0.002547 6.48029 5.79927 10.21583 0.001557 0.003358 0.000423 0.77047 11.82267 7.49863 -0.014026 -0.000241 0.019845 0.73474 5.82992 8.82993 -0.001690 -0.003518 0.002675 2.67581 7.78917 0.68048 0.006167 0.004833 0.011040 2.67811 9.78100 4.82206 0.013969 -0.030119 -0.044285 4.59079 7.79541 2.09119 0.010719 0.012525 -0.000744 4.59462 9.72228 3.45344 0.027042 -0.006889 -0.005146 2.73962 13.73839 4.71264 0.021534 -0.091622 -0.005096 4.67763 13.66030 3.33473 -0.086230 0.065706 0.047391 2.69747 11.60656 0.73608 0.019602 -0.017178 0.018910 2.64704 5.82238 4.79125 0.001463 -0.008901 -0.007955 4.62341 11.63607 2.11402 -0.001857 0.001700 0.014127 4.56339 5.80671 3.40175 0.001799 0.004889 -0.004250 2.67547 7.81312 6.11344 0.004596 -0.025055 0.028190 2.68141 9.72977 10.18010 0.009862 0.009986 -0.016416 4.59003 7.81150 7.51615 0.008291 0.009486 0.000433 4.59550 9.78951 8.80382 0.014139 -0.004733 0.019074 2.69519 13.58916 10.33404 -0.001621 0.024150 0.010276 4.58998 13.69590 8.90511 -0.006816 0.053073 -0.021522 2.68424 11.78211 6.08519 0.014400 0.055237 -0.012358 2.64964 5.79832 10.21715 0.000945 -0.014211 -0.004581 4.59850 11.77293 7.49592 0.016004 0.020107 0.018047 4.56367 5.81710 8.82790 0.003565 -0.005264 -0.000094 4.50647 16.76314 8.10765 -0.000886 0.005894 -0.008184 2.77533 15.07312 5.61982 0.021077 -0.002796 -0.074860 0.85769 14.93304 2.26469 -0.032002 0.001995 -0.004961 2.56454 4.51970 5.85994 -0.005408 0.014456 0.006667 0.64646 4.48944 2.34049 0.003904 0.009053 0.007008 2.79122 14.91195 0.51434 0.000333 0.004919 0.031971 0.96798 15.28282 8.41737 0.017931 -0.278455 0.255159 2.56305 4.49348 0.44537 -0.000660 0.000261 -0.004296 0.64862 4.54608 7.73884 -0.000154 0.012344 0.003788 6.66994 14.97923 5.80680 -0.071500 -0.211417 -0.006192 4.72325 14.96416 2.28444 -0.005779 -0.017718 -0.001090 6.39410 4.51582 5.86232 0.000381 0.005032 -0.004406 4.48023 4.49889 2.33890 0.001462 0.008337 0.007483 6.59676 14.93742 0.48717 -0.001503 0.008492 0.006098 4.55489 15.10442 8.08816 -0.011590 0.043246 -0.002070 6.39538 4.49328 0.44314 0.004514 0.008423 -0.009722 4.48002 4.52824 7.74288 0.002190 0.007027 0.005108 0.08616 15.03524 1.61899 -0.003223 0.020513 -0.021423 7.15391 4.43412 6.51504 0.003147 -0.004297 0.001008 1.40473 4.39910 1.68840 0.002598 -0.001834 0.001063 2.01785 15.04988 1.15213 -0.007983 0.005346 0.004357 0.69751 15.79534 7.62421 0.107805 0.141341 -0.288696 7.15387 4.40210 1.09485 0.000321 -0.004177 -0.000993 1.41103 4.45068 7.09075 0.003269 0.005276 -0.000739 7.21599 15.78146 5.65085 0.081936 0.167606 0.002462 3.93842 15.07028 1.65453 0.028053 -0.003706 -0.009083 3.32450 4.42673 6.51044 0.004678 0.009677 0.000543 5.23887 4.40851 1.68712 -0.000866 -0.004482 0.001308 5.83262 15.06202 1.14298 0.011715 0.002775 0.004552 3.32188 4.40481 1.09709 0.000817 -0.004798 -0.000308 5.24103 4.43956 7.09203 0.002909 -0.004393 0.000571 3.30753 19.09040 7.16590 -0.015971 0.382212 -0.061753 3.33740 17.43016 7.08067 -0.037070 0.128734 0.074530 5.99746 17.23046 7.76399 -0.143882 0.008771 0.042307 2.10720 17.26074 4.16734 0.012844 0.029635 0.119008 4.23283 17.17367 9.63027 0.002220 -0.011564 -0.066327 1.07196 16.77395 6.21931 0.157681 -0.061604 0.022987 3.34241 20.07511 7.14111 -0.026147 -0.347568 0.060975 4.29760 17.08593 5.03370 -0.190577 -0.357243 -0.055030 ----------------------------------------------------------------------------------- total drift: 0.034194 0.017075 0.091318 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.8020276887 eV energy without entropy= -445.7222662262 energy(sigma->0) = -445.77544053 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.923 0.056 1.704 2 0.723 0.928 0.061 1.713 3 0.725 0.925 0.057 1.706 4 0.723 0.934 0.062 1.719 5 0.706 0.918 0.169 1.793 6 0.714 0.917 0.154 1.785 7 0.727 0.939 0.059 1.726 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.059 1.725 10 0.706 0.916 0.149 1.771 11 0.592 0.883 0.452 1.928 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.726 0.922 0.057 1.704 15 0.724 0.918 0.060 1.702 16 0.716 0.912 0.153 1.782 17 0.707 0.910 0.179 1.796 18 0.726 0.919 0.055 1.701 19 0.706 0.916 0.149 1.771 20 0.727 0.911 0.054 1.692 21 0.706 0.913 0.148 1.768 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.725 0.923 0.056 1.704 25 0.723 0.933 0.062 1.718 26 0.705 0.920 0.184 1.809 27 0.715 0.909 0.152 1.776 28 0.727 0.942 0.060 1.728 29 0.706 0.914 0.148 1.768 30 0.727 0.936 0.059 1.722 31 0.706 0.915 0.148 1.770 32 0.725 0.925 0.057 1.707 33 0.723 0.931 0.062 1.716 34 0.725 0.924 0.057 1.706 35 0.723 0.923 0.060 1.706 36 0.716 0.917 0.154 1.787 37 0.706 0.910 0.175 1.791 38 0.727 0.918 0.055 1.699 39 0.706 0.917 0.149 1.773 40 0.726 0.916 0.055 1.697 41 0.706 0.914 0.149 1.769 42 0.628 0.947 0.476 2.051 43 1.241 2.959 0.005 4.205 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.241 2.956 0.009 4.205 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.944 0.010 4.198 52 1.247 2.937 0.009 4.194 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.237 2.967 0.005 4.209 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.140 0.006 0.000 0.147 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.130 0.007 0.000 0.137 74 1.014 2.055 0.006 3.076 75 1.475 3.747 0.006 5.227 76 1.473 3.749 0.005 5.227 77 1.474 3.748 0.006 5.228 78 1.471 3.740 0.003 5.214 79 1.471 3.739 0.006 5.216 80 1.478 3.714 0.004 5.196 -------------------------------------------------- tot 61.80 110.31 5.02 177.14 total amount of memory used by VASP MPI-rank0 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 794.888 User time (sec): 793.012 System time (sec): 1.876 Elapsed time (sec): 794.980 Maximum memory used (kb): 1606784. Average memory used (kb): N/A Minor page faults: 178618 Major page faults: 0 Voluntary context switches: 8232