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 19:37:37 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 2.37 3 2.37 24 2.37 19 2.39 2 0.850 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.37 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39 4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.856 0.541 0.437- 51 1.68 6 2.35 27 2.35 18 2.38 6 0.103 0.538 0.307- 44 1.69 26 2.35 5 2.35 9 2.36 7 0.850 0.459 0.066- 13 2.34 9 2.35 30 2.35 16 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.100 0.459 0.192- 4 2.34 28 2.35 7 2.35 6 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39 11 0.318 0.656 0.521- 76 1.59 43 1.61 78 1.61 74 1.77 12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.37 14 0.099 0.309 0.694- 12 2.37 32 2.37 15 2.37 21 2.40 15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.40 16 0.850 0.538 0.948- 55 1.69 17 2.35 37 2.35 7 2.37 17 0.104 0.542 0.826- 48 1.67 36 2.33 16 2.35 20 2.41 18 0.851 0.464 0.563- 20 2.36 40 2.36 2 2.37 5 2.38 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39 20 0.100 0.466 0.692- 18 2.36 38 2.36 15 2.40 17 2.41 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40 22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.37 39 2.39 23 0.349 0.386 0.444- 4 2.35 25 2.35 32 2.36 38 2.38 24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.355 0.538 0.430- 43 1.69 27 2.34 6 2.35 38 2.37 27 0.608 0.539 0.309- 52 1.69 26 2.34 5 2.35 30 2.37 28 0.352 0.458 0.069- 36 2.34 33 2.34 9 2.35 30 2.35 29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.602 0.459 0.194- 25 2.34 28 2.35 7 2.35 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.36 32 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38 36 0.350 0.536 0.952- 47 1.69 17 2.33 28 2.34 37 2.34 37 0.597 0.539 0.825- 56 1.69 36 2.34 16 2.35 40 2.38 38 0.350 0.464 0.564- 40 2.36 20 2.36 26 2.37 23 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39 40 0.600 0.464 0.691- 38 2.36 18 2.36 35 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.602 0.659 0.739- 77 1.59 75 1.60 56 1.60 74 1.79 43 0.355 0.593 0.519- 11 1.61 26 1.69 44 0.111 0.590 0.212- 59 1.01 6 1.69 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 0.046- 62 1.01 36 1.69 48 0.141 0.602 0.768- 63 0.97 17 1.67 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.858 0.592 0.533- 66 0.97 5 1.68 52 0.614 0.591 0.213- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.69 56 0.594 0.596 0.743- 42 1.60 37 1.69 57 0.835 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.052 0.620 0.720- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.940 0.621 0.520- 51 0.97 67 0.514 0.594 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 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 0.656- 79 0.94 74 0.471 0.687 0.619- 80 1.51 11 1.77 42 1.79 75 0.796 0.680 0.717- 42 1.60 76 0.313 0.680 0.386- 11 1.59 77 0.539 0.683 0.867- 42 1.59 78 0.127 0.669 0.573- 11 1.61 79 0.430 0.791 0.666- 73 0.94 80 0.602 0.701 0.520- 74 1.51 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) 0.849124680 0.307637000 0.063379150 0.849810710 0.385185860 0.444010370 0.099079590 0.307460760 0.192249470 0.099127050 0.383569360 0.318260610 0.856409760 0.540571610 0.436916330 0.102678750 0.537549090 0.307221970 0.849846330 0.458929210 0.065876060 0.845336310 0.229717940 0.442004170 0.099757890 0.458639640 0.191974960 0.095176030 0.228977620 0.314051860 0.318455080 0.655525380 0.520763090 0.849415410 0.307995460 0.565423220 0.849545130 0.384187680 0.938394510 0.099365740 0.308990270 0.693584260 0.100102480 0.387428960 0.813303580 0.850461660 0.537763120 0.948114240 0.103902820 0.542283920 0.825910070 0.850994880 0.463803530 0.563343460 0.845333810 0.228964660 0.942436080 0.099831270 0.466489910 0.691919220 0.095532600 0.229997310 0.815131970 0.349115050 0.307645730 0.063423440 0.349099120 0.385585080 0.443616580 0.599090970 0.307745460 0.192280810 0.599894790 0.383831230 0.318761830 0.354629990 0.538032390 0.430111960 0.607983300 0.538933320 0.309083000 0.351622460 0.458460840 0.068595800 0.345226360 0.229597970 0.441811960 0.601940420 0.459488930 0.194053270 0.595337230 0.229283720 0.314144180 0.348888100 0.308097220 0.564969690 0.350041740 0.384330940 0.939179350 0.599002270 0.308378470 0.692966810 0.599442760 0.386294400 0.813122020 0.349984020 0.536345630 0.952039490 0.597430780 0.538930180 0.825053790 0.349655760 0.464035940 0.563990370 0.345502990 0.228943170 0.942581840 0.600468750 0.464410800 0.690592190 0.595322900 0.229668740 0.814900870 0.602009680 0.658778470 0.739036280 0.354950260 0.592953730 0.518837350 0.111300300 0.590144000 0.211549150 0.334614340 0.178078090 0.540621730 0.084254800 0.177144000 0.216130040 0.364414270 0.589186500 0.046466340 0.141322110 0.602336680 0.768239720 0.334392890 0.177282140 0.040934970 0.084607510 0.179187110 0.714368920 0.857758940 0.592439760 0.533156980 0.613711730 0.591331550 0.213156950 0.834357120 0.178261930 0.540949010 0.584615190 0.177528310 0.216028050 0.860974050 0.590271040 0.044107650 0.593637920 0.595550440 0.742797540 0.834509630 0.177305150 0.040780700 0.584503370 0.178674620 0.714680480 0.012223270 0.593203180 0.150348570 0.933402750 0.175240890 0.601316790 0.183084920 0.173834670 0.155809690 0.263850290 0.593666950 0.105506260 0.051800410 0.620426960 0.720321930 0.933319960 0.173958480 0.101110770 0.183923430 0.175737190 0.654331830 0.940156400 0.621162050 0.519790010 0.513675650 0.593755260 0.152362330 0.433581820 0.174851180 0.600959680 0.683427500 0.174181810 0.155710540 0.762036940 0.594034180 0.105017500 0.433234960 0.174028990 0.101257370 0.683667510 0.175450090 0.654447580 0.431696990 0.753974150 0.656471430 0.471193900 0.687155680 0.618785040 0.795987230 0.679606720 0.716863120 0.313206540 0.680093930 0.386139310 0.539065690 0.682680450 0.867208720 0.127124250 0.669416500 0.573137850 0.429917560 0.791017180 0.666252210 0.601562950 0.700795820 0.519713040 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) 0.84912468 0.30763700 0.06337915 0.84981071 0.38518586 0.44401037 0.09907959 0.30746076 0.19224947 0.09912705 0.38356936 0.31826061 0.85640976 0.54057161 0.43691633 0.10267875 0.53754909 0.30722197 0.84984633 0.45892921 0.06587606 0.84533631 0.22971794 0.44200417 0.09975789 0.45863964 0.19197496 0.09517603 0.22897762 0.31405186 0.31845508 0.65552538 0.52076309 0.84941541 0.30799546 0.56542322 0.84954513 0.38418768 0.93839451 0.09936574 0.30899027 0.69358426 0.10010248 0.38742896 0.81330358 0.85046166 0.53776312 0.94811424 0.10390282 0.54228392 0.82591007 0.85099488 0.46380353 0.56334346 0.84533381 0.22896466 0.94243608 0.09983127 0.46648991 0.69191922 0.09553260 0.22999731 0.81513197 0.34911505 0.30764573 0.06342344 0.34909912 0.38558508 0.44361658 0.59909097 0.30774546 0.19228081 0.59989479 0.38383123 0.31876183 0.35462999 0.53803239 0.43011196 0.60798330 0.53893332 0.30908300 0.35162246 0.45846084 0.06859580 0.34522636 0.22959797 0.44181196 0.60194042 0.45948893 0.19405327 0.59533723 0.22928372 0.31414418 0.34888810 0.30809722 0.56496969 0.35004174 0.38433094 0.93917935 0.59900227 0.30837847 0.69296681 0.59944276 0.38629440 0.81312202 0.34998402 0.53634563 0.95203949 0.59743078 0.53893018 0.82505379 0.34965576 0.46403594 0.56399037 0.34550299 0.22894317 0.94258184 0.60046875 0.46441080 0.69059219 0.59532290 0.22966874 0.81490087 0.60200968 0.65877847 0.73903628 0.35495026 0.59295373 0.51883735 0.11130030 0.59014400 0.21154915 0.33461434 0.17807809 0.54062173 0.08425480 0.17714400 0.21613004 0.36441427 0.58918650 0.04646634 0.14132211 0.60233668 0.76823972 0.33439289 0.17728214 0.04093497 0.08460751 0.17918711 0.71436892 0.85775894 0.59243976 0.53315698 0.61371173 0.59133155 0.21315695 0.83435712 0.17826193 0.54094901 0.58461519 0.17752831 0.21602805 0.86097405 0.59027104 0.04410765 0.59363792 0.59555044 0.74279754 0.83450963 0.17730515 0.04078070 0.58450337 0.17867462 0.71468048 0.01222327 0.59320318 0.15034857 0.93340275 0.17524089 0.60131679 0.18308492 0.17383467 0.15580969 0.26385029 0.59366695 0.10550626 0.05180041 0.62042696 0.72032193 0.93331996 0.17395848 0.10111077 0.18392343 0.17573719 0.65433183 0.94015640 0.62116205 0.51979001 0.51367565 0.59375526 0.15236233 0.43358182 0.17485118 0.60095968 0.68342750 0.17418181 0.15571054 0.76203694 0.59403418 0.10501750 0.43323496 0.17402899 0.10125737 0.68366751 0.17545009 0.65444758 0.43169699 0.75397415 0.65647143 0.47119390 0.68715568 0.61878504 0.79598723 0.67960672 0.71686312 0.31320654 0.68009393 0.38613931 0.53906569 0.68268045 0.86720872 0.12712425 0.66941650 0.57313785 0.42991756 0.79101718 0.66625221 0.60156295 0.70079582 0.51971304 position of ions in cartesian coordinates (Angst): 6.50692734 7.79127619 0.68685633 6.51218445 9.75529413 4.81185582 0.75925681 7.78681270 2.08345749 0.75962050 9.71435433 3.44907298 6.56275363 13.69062471 4.73497587 0.78683753 13.61407576 3.32944437 6.51245741 11.62293296 0.71391599 6.47789668 5.81788249 4.79011411 0.76445469 11.61559925 2.08048256 0.72934344 5.79913300 3.40346166 2.44035312 16.60196688 5.64364500 6.50915523 7.80035462 6.12763845 6.51014929 9.73001402 10.16962529 0.76144960 7.82554938 7.51655296 0.76709531 9.81210333 8.81398236 6.51717275 13.61949633 10.27496053 0.79621770 13.73399101 8.95060217 6.52125886 11.74638096 6.10509955 6.47787752 5.79880477 10.21342483 0.76501701 11.81441676 7.49850849 0.73207587 5.82495787 8.83379709 2.67530354 7.79149729 0.68733631 2.67518147 9.76540485 4.80758822 4.59089401 7.79402307 2.08379713 4.59705377 9.72098650 3.45450483 2.71756508 13.62631592 4.66123514 4.65903683 13.64913305 3.34961283 2.69451807 11.61107093 0.74339052 2.64550412 5.81484411 4.78803108 4.61272963 11.63710854 2.10300574 4.56212873 5.80688535 3.40446216 2.67356440 7.80293181 6.12272342 2.68240486 9.73364225 10.17813080 4.59021430 7.81005481 7.50986149 4.59358981 9.78336923 8.81201474 2.68196254 13.58359669 10.31749948 4.57817181 13.64905352 8.94132244 2.67944705 11.75226702 6.11211028 2.64762396 5.79826051 10.21500447 4.60145208 11.76176080 7.48412712 4.56201891 5.81663644 8.83129260 4.61326038 16.68435529 8.00912832 2.72001934 15.01726476 5.62277526 0.85290533 14.94610497 2.29261314 2.56418315 4.51004132 5.85885825 0.64565296 4.48638437 2.34225744 2.79254299 14.92185514 0.50356781 1.08296546 15.25489923 8.32561359 2.56248616 4.48988293 0.44362291 0.64835581 4.53812859 7.74180172 6.57309253 15.00424785 5.77796081 4.70293436 14.97618110 2.31003729 6.39376205 4.51469729 5.86240507 4.47996466 4.49611748 2.34115215 6.59773024 14.94932241 0.47800607 4.54910674 15.08302955 8.04989007 6.39493075 4.49046569 0.44195105 4.47910777 4.52514916 7.74517818 0.09366814 15.02358238 1.62936654 7.15275861 4.43818583 6.51662640 1.40299805 4.40257162 1.68855012 2.02191116 15.03532791 1.14339877 0.39695172 15.71305727 7.80631604 7.15212419 4.40570726 1.09576370 1.40942364 4.45075522 7.09116417 7.20451251 15.73167431 5.63309948 3.93634787 15.03756447 1.65119018 3.32258084 4.42831595 6.51275630 5.23717328 4.41136336 1.68747561 5.83956527 15.04462845 1.13810195 3.31992282 4.40749301 1.09735245 5.23901250 4.44348407 7.09241858 3.30813720 19.09530012 7.11435157 3.61080598 17.40304218 6.70593436 6.09972974 17.21185571 7.76883202 2.40013304 17.22419489 4.18469210 4.13091429 17.28970161 9.39816637 0.97416584 16.95377616 6.21124390 3.29450125 20.03345930 7.22034843 4.60983704 17.74849510 5.63226534 -------------------------------------------------------------------------------------------------------- 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 810243. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9228. 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 2373 Maximum index for augmentation-charges 4212 (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 : 1704 total energy-change (2. order) : 0.2093994E+04 (-0.1161145E+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 = 23417.64130925 -Hartree energ DENC = -37594.76834099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29875726 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01639797 eigenvalues EBANDS = -539.24915236 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2093.99352808 eV energy without entropy = 2094.00992605 energy(sigma->0) = 2093.99899407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2234336E+04 (-0.2146315E+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 = 23417.64130925 -Hartree energ DENC = -37594.76834099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29875726 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00674109 eigenvalues EBANDS = -2773.60797473 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.34215524 eV energy without entropy = -140.34889632 energy(sigma->0) = -140.34440227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3221355E+03 (-0.3189649E+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 = 23417.64130925 -Hartree energ DENC = -37594.76834099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29875726 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00333268 eigenvalues EBANDS = -3095.74006530 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.47765422 eV energy without entropy = -462.48098689 energy(sigma->0) = -462.47876511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1231340E+02 (-0.1225247E+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 = 23417.64130925 -Hartree energ DENC = -37594.76834099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29875726 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00352795 eigenvalues EBANDS = -3108.05365701 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.79105064 eV energy without entropy = -474.79457860 energy(sigma->0) = -474.79222663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4507523E+00 (-0.4503786E+00) number of electron 325.9999995 magnetization augmentation part 11.8150401 magnetization Broyden mixing: rms(total) = 0.42057E+01 rms(broyden)= 0.42016E+01 rms(prec ) = 0.43600E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -37594.76834099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29875726 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00353613 eigenvalues EBANDS = -3108.50441746 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.24180292 eV energy without entropy = -475.24533905 energy(sigma->0) = -475.24298163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2926770E+02 (-0.1256340E+02) number of electron 325.9999994 magnetization augmentation part 9.4799089 magnetization Broyden mixing: rms(total) = 0.24776E+01 rms(broyden)= 0.24767E+01 rms(prec ) = 0.25042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0699 1.0699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -37986.52798290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.14787852 PAW double counting = 19875.57006821 -19206.09829308 entropy T*S EENTRO = 0.00400877 eigenvalues EBANDS = -2706.59296109 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97409810 eV energy without entropy = -445.97810687 energy(sigma->0) = -445.97543436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1666145E+00 (-0.1591993E+01) number of electron 325.9999994 magnetization augmentation part 8.9179988 magnetization Broyden mixing: rms(total) = 0.10495E+01 rms(broyden)= 0.10493E+01 rms(prec ) = 0.10746E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1982 1.1982 1.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -38054.65369865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.00840150 PAW double counting = 28195.45426297 -27526.04115557 entropy T*S EENTRO = 0.00336538 eigenvalues EBANDS = -2644.43507167 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.14071258 eV energy without entropy = -446.14407796 energy(sigma->0) = -446.14183437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.5032366E+00 (-0.1872949E+00) number of electron 325.9999995 magnetization augmentation part 9.1449466 magnetization Broyden mixing: rms(total) = 0.44709E+00 rms(broyden)= 0.44704E+00 rms(prec ) = 0.46061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 1.0383 1.0383 2.3413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -38068.80218346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.90145145 PAW double counting = 31522.94837097 -30853.26877336 entropy T*S EENTRO = 0.00321321 eigenvalues EBANDS = -2631.94273829 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.63747601 eV energy without entropy = -445.64068922 energy(sigma->0) = -445.63854708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5203066E-01 (-0.5250135E-01) number of electron 325.9999995 magnetization augmentation part 9.2014728 magnetization Broyden mixing: rms(total) = 0.85743E-01 rms(broyden)= 0.85706E-01 rms(prec ) = 0.91036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4333 2.5034 1.0922 1.0922 1.0454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -38115.92573773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06406800 PAW double counting = 34575.74886314 -33906.28204970 entropy T*S EENTRO = 0.00323943 eigenvalues EBANDS = -2588.71701195 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58544535 eV energy without entropy = -445.58868478 energy(sigma->0) = -445.58652516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.8673040E-02 (-0.1308703E-01) number of electron 325.9999995 magnetization augmentation part 9.1562867 magnetization Broyden mixing: rms(total) = 0.51379E-01 rms(broyden)= 0.51339E-01 rms(prec ) = 0.54967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4587 2.4034 1.7669 0.9865 1.0683 1.0683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -38126.92786305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82652047 PAW double counting = 34959.01919884 -34289.51277083 entropy T*S EENTRO = 0.00323115 eigenvalues EBANDS = -2578.52561842 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59411839 eV energy without entropy = -445.59734954 energy(sigma->0) = -445.59519544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.4291728E-02 (-0.2116742E-02) number of electron 325.9999995 magnetization augmentation part 9.1700866 magnetization Broyden mixing: rms(total) = 0.19501E-01 rms(broyden)= 0.19485E-01 rms(prec ) = 0.23033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4455 2.5479 1.9279 1.1147 0.9954 1.0434 1.0434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -38125.94623658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69728484 PAW double counting = 34798.66041938 -34129.02743372 entropy T*S EENTRO = 0.00321629 eigenvalues EBANDS = -2579.50884378 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59841012 eV energy without entropy = -445.60162641 energy(sigma->0) = -445.59948221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2352226E-02 (-0.5586516E-03) number of electron 325.9999995 magnetization augmentation part 9.1727868 magnetization Broyden mixing: rms(total) = 0.11172E-01 rms(broyden)= 0.11167E-01 rms(prec ) = 0.14389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5063 2.7990 2.4632 0.9519 1.1166 1.1166 1.0484 1.0484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -38128.67616734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86630223 PAW double counting = 34796.09452399 -34126.46494822 entropy T*S EENTRO = 0.00321534 eigenvalues EBANDS = -2576.94687180 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60076234 eV energy without entropy = -445.60397768 energy(sigma->0) = -445.60183412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2568722E-02 (-0.3196045E-03) number of electron 325.9999995 magnetization augmentation part 9.1673360 magnetization Broyden mixing: rms(total) = 0.68559E-02 rms(broyden)= 0.68498E-02 rms(prec ) = 0.91417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4097 2.6894 2.3153 1.0476 1.0476 1.0899 1.0899 0.9989 0.9989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -38130.55203680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95958302 PAW double counting = 34765.06664780 -34095.42933613 entropy T*S EENTRO = 0.00321076 eigenvalues EBANDS = -2575.17458318 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60333106 eV energy without entropy = -445.60654183 energy(sigma->0) = -445.60440132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.7173884E-03 (-0.5411225E-04) number of electron 325.9999995 magnetization augmentation part 9.1702616 magnetization Broyden mixing: rms(total) = 0.47768E-02 rms(broyden)= 0.47744E-02 rms(prec ) = 0.72675E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 2.7732 2.2496 1.4697 1.0509 1.0509 1.1174 1.1174 0.9762 0.7110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -38130.36352906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94942192 PAW double counting = 34762.00578331 -34092.36998114 entropy T*S EENTRO = 0.00321089 eigenvalues EBANDS = -2575.35213783 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60404845 eV energy without entropy = -445.60725934 energy(sigma->0) = -445.60511875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1827176E-02 (-0.4922776E-04) number of electron 325.9999995 magnetization augmentation part 9.1703857 magnetization Broyden mixing: rms(total) = 0.31769E-02 rms(broyden)= 0.31742E-02 rms(prec ) = 0.51332E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4855 3.3434 2.4250 2.2409 0.9973 0.9973 1.0559 1.0559 1.0885 0.8824 0.7681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -38130.79589925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97438449 PAW double counting = 34754.43510304 -34084.80810767 entropy T*S EENTRO = 0.00321074 eigenvalues EBANDS = -2574.93775044 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60587563 eV energy without entropy = -445.60908637 energy(sigma->0) = -445.60694588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2480847E-02 (-0.4129906E-04) number of electron 325.9999995 magnetization augmentation part 9.1707549 magnetization Broyden mixing: rms(total) = 0.30520E-02 rms(broyden)= 0.30509E-02 rms(prec ) = 0.37813E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5228 3.8346 2.5604 2.3772 1.0066 1.0066 1.0484 1.0484 1.0323 1.0323 0.9356 0.8688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -38131.03319075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98623235 PAW double counting = 34743.73315535 -34074.10894123 entropy T*S EENTRO = 0.00320943 eigenvalues EBANDS = -2574.71200508 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60835648 eV energy without entropy = -445.61156591 energy(sigma->0) = -445.60942629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1075591E-02 (-0.2922299E-04) number of electron 325.9999995 magnetization augmentation part 9.1718573 magnetization Broyden mixing: rms(total) = 0.18775E-02 rms(broyden)= 0.18756E-02 rms(prec ) = 0.23142E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5191 4.0946 2.5781 2.4437 1.0938 1.0938 1.1147 1.1147 1.0473 0.9909 0.9909 0.8336 0.8336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -38130.91727420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98500382 PAW double counting = 34748.16364606 -34078.53863736 entropy T*S EENTRO = 0.00320923 eigenvalues EBANDS = -2574.82856307 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60943207 eV energy without entropy = -445.61264129 energy(sigma->0) = -445.61050181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.5711430E-03 (-0.1522115E-04) number of electron 325.9999995 magnetization augmentation part 9.1717886 magnetization Broyden mixing: rms(total) = 0.21413E-02 rms(broyden)= 0.21395E-02 rms(prec ) = 0.23664E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5958 5.0272 2.7379 2.2976 1.8547 0.9900 0.9900 1.0007 1.0007 1.0690 1.0690 1.0450 0.8318 0.8318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -38130.73179421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98387572 PAW double counting = 34757.21868477 -34087.59352001 entropy T*S EENTRO = 0.00320936 eigenvalues EBANDS = -2575.01364229 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61000321 eV energy without entropy = -445.61321257 energy(sigma->0) = -445.61107300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) :-0.2686924E-03 (-0.4169200E-05) number of electron 325.9999995 magnetization augmentation part 9.1713396 magnetization Broyden mixing: rms(total) = 0.16899E-02 rms(broyden)= 0.16896E-02 rms(prec ) = 0.18327E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6951 6.3004 2.9864 2.3655 2.3655 1.0489 1.0489 0.9102 0.9102 0.9887 0.9887 0.9378 0.9378 0.9714 0.9714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -38130.60409210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98256864 PAW double counting = 34760.02513238 -34090.39984623 entropy T*S EENTRO = 0.00320953 eigenvalues EBANDS = -2575.14042756 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61027190 eV energy without entropy = -445.61348143 energy(sigma->0) = -445.61134174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.1322899E-03 (-0.5239891E-05) number of electron 325.9999995 magnetization augmentation part 9.1714921 magnetization Broyden mixing: rms(total) = 0.59416E-03 rms(broyden)= 0.59257E-03 rms(prec ) = 0.68522E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6603 6.5488 3.0646 2.3980 2.2897 1.0409 1.0409 0.9811 0.9811 0.9575 0.9575 1.0033 1.0033 0.9739 0.9739 0.6906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -38130.41889784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97858857 PAW double counting = 34760.99240970 -34091.36553634 entropy T*S EENTRO = 0.00320974 eigenvalues EBANDS = -2575.32336147 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61040419 eV energy without entropy = -445.61361393 energy(sigma->0) = -445.61147410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.4186479E-04 (-0.8754462E-06) number of electron 325.9999995 magnetization augmentation part 9.1712894 magnetization Broyden mixing: rms(total) = 0.42069E-03 rms(broyden)= 0.42047E-03 rms(prec ) = 0.50054E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6527 6.7384 3.0705 2.4702 2.2472 1.0621 1.0621 1.2513 1.2513 0.9737 0.9737 0.9610 0.9610 0.8986 0.8986 0.8115 0.8115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -38130.36568386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97905732 PAW double counting = 34760.43817013 -34090.81180798 entropy T*S EENTRO = 0.00320973 eigenvalues EBANDS = -2575.37657486 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61044606 eV energy without entropy = -445.61365579 energy(sigma->0) = -445.61151597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.4220228E-04 (-0.3580949E-06) number of electron 325.9999995 magnetization augmentation part 9.1712320 magnetization Broyden mixing: rms(total) = 0.28941E-03 rms(broyden)= 0.28930E-03 rms(prec ) = 0.35442E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6931 7.2987 3.1350 2.4166 2.4166 1.7323 1.0347 1.0347 0.9877 0.9877 1.0563 1.0563 1.1064 1.1064 0.9049 0.9049 0.8524 0.7504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -38130.28655032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97878068 PAW double counting = 34759.28095680 -34089.65434015 entropy T*S EENTRO = 0.00320968 eigenvalues EBANDS = -2575.45572841 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61048826 eV energy without entropy = -445.61369794 energy(sigma->0) = -445.61155815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.3517529E-04 (-0.1966757E-06) number of electron 325.9999995 magnetization augmentation part 9.1712244 magnetization Broyden mixing: rms(total) = 0.20633E-03 rms(broyden)= 0.20626E-03 rms(prec ) = 0.24775E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7247 7.5152 3.4688 2.5010 2.3201 2.3201 1.0593 1.0593 1.2161 1.2161 0.9741 0.9741 0.9520 0.9520 0.9965 0.9965 0.8752 0.8752 0.7722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -38130.19551659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97820969 PAW double counting = 34757.88027289 -34088.25371204 entropy T*S EENTRO = 0.00320964 eigenvalues EBANDS = -2575.54617047 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61052343 eV energy without entropy = -445.61373307 energy(sigma->0) = -445.61159331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2144143E-04 (-0.2388629E-06) number of electron 325.9999995 magnetization augmentation part 9.1712522 magnetization Broyden mixing: rms(total) = 0.11809E-03 rms(broyden)= 0.11795E-03 rms(prec ) = 0.14059E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7426 7.7607 3.8669 2.8716 2.2887 2.2887 1.0494 1.0494 1.1963 1.1963 0.9857 0.9857 1.1331 1.1331 0.8945 0.8945 0.9319 0.9319 0.8253 0.8253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -38130.11494543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97739680 PAW double counting = 34757.26621876 -34087.63981988 entropy T*S EENTRO = 0.00320962 eigenvalues EBANDS = -2575.62578821 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61054488 eV energy without entropy = -445.61375450 energy(sigma->0) = -445.61161475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.9400796E-05 (-0.1394412E-06) number of electron 325.9999995 magnetization augmentation part 9.1712522 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23417.64130925 -Hartree energ DENC = -38130.07994178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97753480 PAW double counting = 34757.47845682 -34087.85203486 entropy T*S EENTRO = 0.00320961 eigenvalues EBANDS = -2575.66096233 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61055428 eV energy without entropy = -445.61376389 energy(sigma->0) = -445.61162415 -------------------------------------------------------------------------------------------------------- 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 -89.2957 2 -89.3319 3 -89.2932 4 -89.3089 5 -89.6515 6 -89.6064 7 -89.2060 8 -89.6499 9 -89.2084 10 -89.6445 11 -91.6011 12 -89.2560 13 -89.3095 14 -89.2745 15 -89.3800 16 -89.5680 17 -89.5799 18 -89.3350 19 -89.6400 20 -89.3667 21 -89.6518 22 -89.2899 23 -89.3541 24 -89.2963 25 -89.3097 26 -89.8201 27 -89.5960 28 -89.1710 29 -89.6539 30 -89.2075 31 -89.6438 32 -89.2640 33 -89.3139 34 -89.2668 35 -89.3632 36 -89.4933 37 -89.8096 38 -89.3739 39 -89.6380 40 -89.3881 41 -89.6494 42 -91.3822 43 -76.9944 44 -76.4953 45 -76.4638 46 -76.4654 47 -76.4171 48 -76.4226 49 -76.4649 50 -76.4682 51 -76.4950 52 -76.4743 53 -76.4563 54 -76.4640 55 -76.4684 56 -76.8610 57 -76.4667 58 -76.4594 59 -39.6957 60 -39.7771 61 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2.00000 86 -5.9046 2.00000 87 -5.8434 2.00000 88 -5.7735 2.00000 89 -5.7022 2.00000 90 -5.5803 2.00000 91 -5.4500 2.00000 92 -5.3564 2.00000 93 -5.3231 2.00000 94 -5.2247 2.00000 95 -5.2032 2.00000 96 -5.1562 2.00000 97 -5.0803 2.00000 98 -5.0554 2.00000 99 -4.9160 2.00000 100 -4.8177 2.00000 101 -4.7804 2.00000 102 -4.7153 2.00000 103 -4.6098 2.00000 104 -4.5445 2.00000 105 -4.4999 2.00000 106 -4.4860 2.00000 107 -4.4725 2.00000 108 -4.3769 2.00000 109 -4.3162 2.00000 110 -4.2595 2.00000 111 -4.2213 2.00000 112 -4.1935 2.00000 113 -4.1661 2.00000 114 -4.1570 2.00000 115 -4.1437 2.00000 116 -4.0696 2.00000 117 -4.0478 2.00000 118 -4.0065 2.00000 119 -3.9715 2.00000 120 -3.8820 2.00000 121 -3.8649 2.00000 122 -3.7207 2.00000 123 -3.6813 2.00000 124 -3.5973 2.00000 125 -3.5813 2.00000 126 -3.3927 2.00000 127 -3.3123 2.00000 128 -3.2533 2.00000 129 -3.2434 2.00000 130 -3.2401 2.00000 131 -3.2270 2.00000 132 -3.2097 2.00000 133 -3.1204 2.00000 134 -3.0839 2.00000 135 -3.0417 2.00000 136 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-.160E+02 -.206E-03 -.601E-03 0.328E-03 0.383E+02 -.833E+03 -.554E+02 -.390E+02 0.886E+03 0.613E+02 0.669E+00 -.521E+02 -.576E+01 0.981E-04 -.957E-03 -.976E-04 -.225E+03 -.830E+03 0.307E+03 0.251E+03 0.842E+03 -.333E+03 -.264E+02 -.128E+02 0.268E+02 -.105E-03 -.100E-02 0.329E-03 ----------------------------------------------------------------------------------------------- -.634E+02 0.431E+02 0.291E+02 -.171E-12 -.148E-11 0.000E+00 0.634E+02 -.431E+02 -.291E+02 0.672E-03 -.305E-02 0.383E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50693 7.79128 0.68686 0.002697 0.011185 -0.016538 6.51218 9.75529 4.81186 -0.009801 0.001560 0.021969 0.75926 7.78681 2.08346 0.004889 0.007838 0.023325 0.75962 9.71435 3.44907 0.000633 0.000761 0.002683 6.56275 13.69062 4.73498 0.003685 -0.041138 -0.004598 0.78684 13.61408 3.32944 -0.024182 -0.048654 -0.006299 6.51246 11.62293 0.71392 0.002513 0.020222 -0.057674 6.47790 5.81788 4.79011 0.001872 0.012226 0.002221 0.76445 11.61560 2.08048 -0.024754 -0.015149 -0.004776 0.72934 5.79913 3.40346 0.003790 0.015803 0.004172 2.44035 16.60197 5.64365 0.030217 -0.089065 0.147687 6.50916 7.80035 6.12764 0.005339 0.000310 -0.016587 6.51015 9.73001 10.16963 0.016926 0.011737 0.009719 0.76145 7.82555 7.51655 0.005067 0.011932 0.023047 0.76710 9.81210 8.81398 -0.002964 0.002619 -0.049704 6.51717 13.61950 10.27496 0.055033 0.031870 -0.022451 0.79622 13.73399 8.95060 0.005810 -0.115152 0.089572 6.52126 11.74638 6.10510 0.002699 -0.023589 -0.021673 6.47788 5.79880 10.21342 0.004256 0.012365 -0.000158 0.76502 11.81442 7.49851 -0.003409 -0.030098 0.054517 0.73208 5.82496 8.83380 0.003334 0.026557 -0.008081 2.67530 7.79150 0.68734 0.000506 -0.005861 -0.016483 2.67518 9.76540 4.80759 0.012935 -0.034099 0.018658 4.59089 7.79402 2.08380 -0.000063 0.018615 0.033207 4.59705 9.72099 3.45450 0.004885 0.015987 -0.008744 2.71757 13.62632 4.66124 -0.018602 0.075416 0.039773 4.65904 13.64913 3.34961 0.011016 -0.048404 0.023619 2.69452 11.61107 0.74339 0.019908 -0.033038 0.003593 2.64550 5.81484 4.78803 -0.000302 0.023805 0.004237 4.61273 11.63711 2.10301 0.042218 -0.023760 -0.022561 4.56213 5.80689 3.40446 -0.000395 0.011789 0.002484 2.67356 7.80293 6.12272 -0.002476 -0.002054 -0.023690 2.68240 9.73364 10.17813 -0.013413 -0.012890 0.011347 4.59021 7.81005 7.50986 -0.005332 0.001348 0.014624 4.59359 9.78337 8.81201 0.001805 -0.001365 -0.026574 2.68196 13.58360 10.31750 0.078545 -0.007475 0.032263 4.57817 13.64905 8.94132 0.060171 0.128494 -0.083855 2.67945 11.75227 6.11211 -0.009426 -0.102974 -0.002656 2.64762 5.79826 10.21500 -0.000248 0.012439 0.001873 4.60145 11.76176 7.48413 -0.001155 -0.013345 0.049619 4.56202 5.81664 8.83129 0.000865 0.012579 0.000452 4.61326 16.68436 8.00913 0.064948 0.100780 0.081763 2.72002 15.01726 5.62278 -0.220202 0.240861 -0.134380 0.85291 14.94610 2.29261 -0.000973 -0.008173 0.032979 2.56418 4.51004 5.85886 -0.005964 0.016756 -0.003123 0.64565 4.48638 2.34226 -0.005314 0.011447 0.006220 2.79254 14.92186 0.50357 0.033428 -0.006405 0.025700 1.08297 15.25490 8.32561 -0.088675 -0.090496 -0.162145 2.56249 4.48988 0.44362 -0.005216 0.005347 -0.004495 0.64836 4.53813 7.74180 -0.005064 0.010478 0.006998 6.57309 15.00425 5.77796 -0.032163 -0.093733 0.011746 4.70293 14.97618 2.31004 0.005918 -0.015818 0.017779 6.39376 4.51470 5.86241 -0.004379 0.003298 -0.004784 4.47996 4.49612 2.34115 -0.006047 0.003911 0.005394 6.59773 14.94932 0.47801 -0.009456 0.009912 -0.001691 4.54911 15.08303 8.04989 -0.039447 -0.101176 0.047360 6.39493 4.49047 0.44195 -0.007032 0.004633 -0.005480 4.47911 4.52515 7.74518 -0.005247 0.003852 0.006990 0.09367 15.02358 1.62937 -0.022290 0.018742 -0.001260 7.15276 4.43819 6.51663 0.009632 -0.000015 0.006523 1.40300 4.40257 1.68855 0.009510 0.002169 -0.004808 2.02191 15.03533 1.14340 -0.017253 0.017805 0.017133 0.39695 15.71306 7.80632 -0.091348 -0.004310 0.096949 7.15212 4.40571 1.09576 0.009542 0.001286 0.005439 1.40942 4.45076 7.09116 0.008982 0.004342 -0.003315 7.20451 15.73167 5.63310 -0.074156 0.094701 -0.094146 3.93635 15.03756 1.65119 -0.015401 0.017252 -0.010922 3.32258 4.42832 6.51276 0.010122 0.007427 0.005314 5.23717 4.41136 1.68748 0.010089 0.000606 -0.006964 5.83957 15.04463 1.13810 -0.016237 0.012201 0.008697 3.31992 4.40749 1.09735 0.010164 0.000644 0.006940 5.23901 4.44348 7.09242 0.011423 -0.000627 -0.005456 3.30814 19.09530 7.11435 -0.014626 -0.582364 -0.102522 3.61081 17.40304 6.70593 0.526040 -0.029119 -0.553655 6.09973 17.21186 7.76883 -0.109462 -0.098288 0.037796 2.40013 17.22419 4.18469 0.226008 0.039000 0.092319 4.13091 17.28970 9.39817 -0.153980 0.037016 -0.175792 0.97417 16.95378 6.21124 0.036595 -0.093397 0.005743 3.29450 20.03346 7.22035 -0.068101 0.766483 0.137961 4.60984 17.74850 5.63227 -0.219461 -0.126377 0.389636 ----------------------------------------------------------------------------------- total drift: 0.021879 0.021159 0.027280 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.6105542764 eV energy without entropy= -445.6137638897 energy(sigma->0) = -445.61162415 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.723 0.926 0.057 1.707 2 0.722 0.930 0.062 1.714 3 0.723 0.927 0.057 1.707 4 0.722 0.935 0.063 1.720 5 0.705 0.923 0.155 1.782 6 0.707 0.932 0.151 1.790 7 0.724 0.942 0.060 1.725 8 0.706 0.915 0.147 1.769 9 0.723 0.946 0.061 1.730 10 0.706 0.916 0.147 1.770 11 0.628 0.945 0.479 2.052 12 0.724 0.929 0.058 1.711 13 0.722 0.933 0.062 1.718 14 0.724 0.924 0.057 1.705 15 0.722 0.920 0.060 1.702 16 0.709 0.926 0.149 1.784 17 0.706 0.924 0.158 1.788 18 0.723 0.928 0.057 1.708 19 0.706 0.917 0.148 1.771 20 0.724 0.918 0.055 1.697 21 0.706 0.915 0.147 1.768 22 0.723 0.927 0.057 1.707 23 0.722 0.928 0.061 1.711 24 0.723 0.926 0.057 1.706 25 0.722 0.934 0.062 1.718 26 0.709 0.914 0.148 1.772 27 0.708 0.929 0.151 1.788 28 0.723 0.950 0.061 1.734 29 0.706 0.914 0.147 1.768 30 0.723 0.943 0.060 1.726 31 0.706 0.916 0.148 1.770 32 0.724 0.927 0.057 1.708 33 0.722 0.933 0.062 1.718 34 0.724 0.927 0.057 1.709 35 0.722 0.926 0.061 1.709 36 0.709 0.938 0.151 1.798 37 0.707 0.908 0.148 1.763 38 0.722 0.929 0.058 1.709 39 0.706 0.917 0.148 1.771 40 0.722 0.925 0.057 1.704 41 0.706 0.915 0.148 1.769 42 0.625 0.946 0.482 2.054 43 1.239 2.963 0.006 4.208 44 1.247 2.933 0.009 4.189 45 1.247 2.931 0.009 4.187 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.248 2.934 0.010 4.193 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.246 2.937 0.010 4.193 52 1.248 2.932 0.009 4.189 53 1.247 2.931 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.236 2.970 0.005 4.211 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.151 0.006 0.000 0.157 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.151 0.006 0.000 0.157 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 0.137 0.006 0.000 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.143 0.008 0.001 0.152 74 1.006 2.019 0.017 3.041 75 1.474 3.750 0.006 5.230 76 1.476 3.747 0.006 5.229 77 1.476 3.746 0.006 5.227 78 1.473 3.754 0.005 5.233 79 1.471 3.755 0.008 5.234 80 1.495 3.623 0.008 5.127 -------------------------------------------------- tot 61.82 110.42 4.97 177.21 total amount of memory used by VASP MPI-rank0 810243. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9228. 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): 711.225 User time (sec): 709.529 System time (sec): 1.696 Elapsed time (sec): 711.292 Maximum memory used (kb): 1596764. Average memory used (kb): N/A Minor page faults: 162450 Major page faults: 0 Voluntary context switches: 7717