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 21:10:34 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 2.37 24 2.38 19 2.38 2 0.850 0.385 0.444- 4 2.35 25 2.35 12 2.35 18 2.37 3 0.099 0.308 0.193- 4 2.36 22 2.37 1 2.37 10 2.38 4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.856 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.37 6 0.102 0.537 0.307- 44 1.69 9 2.35 26 2.35 5 2.35 7 0.851 0.459 0.065- 13 2.34 30 2.35 9 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 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.35 7 2.35 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.319 0.655 0.522- 76 1.59 43 1.60 78 1.61 74 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 0.938- 7 2.34 35 2.35 15 2.35 1 2.36 14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.812- 13 2.35 33 2.36 14 2.37 20 2.38 16 0.852 0.538 0.948- 55 1.69 17 2.35 37 2.36 7 2.37 17 0.106 0.542 0.828- 48 1.68 36 2.33 16 2.35 20 2.40 18 0.851 0.463 0.564- 20 2.37 2 2.37 40 2.37 5 2.37 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.467 0.693- 38 2.37 18 2.37 15 2.38 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 3 2.37 24 2.37 39 2.38 23 0.349 0.386 0.444- 4 2.35 25 2.35 32 2.35 38 2.36 24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.38 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 6 2.35 27 2.35 38 2.38 27 0.609 0.538 0.308- 52 1.69 5 2.35 26 2.35 30 2.36 28 0.352 0.458 0.069- 33 2.34 36 2.34 30 2.35 9 2.35 29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.603 0.459 0.193- 25 2.34 28 2.35 7 2.35 27 2.36 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 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.36 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 33 2.35 13 2.35 34 2.36 40 2.37 36 0.352 0.536 0.953- 47 1.69 17 2.33 28 2.34 37 2.35 37 0.598 0.539 0.824- 56 1.67 36 2.35 16 2.36 40 2.39 38 0.349 0.464 0.564- 23 2.36 40 2.36 20 2.37 26 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.691- 38 2.36 18 2.37 35 2.37 37 2.39 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.600 0.659 0.738- 77 1.58 75 1.59 56 1.61 74 1.78 43 0.350 0.593 0.517- 11 1.60 26 1.69 44 0.111 0.590 0.212- 59 1.01 6 1.69 45 0.335 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.365 0.589 0.047- 62 1.01 36 1.69 48 0.143 0.602 0.764- 63 0.97 17 1.68 49 0.335 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 0.534- 66 0.98 5 1.68 52 0.614 0.591 0.214- 67 1.01 27 1.69 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 0.860 0.591 0.044- 70 1.01 16 1.69 56 0.593 0.595 0.743- 42 1.61 37 1.67 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 0.151- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.046 0.619 0.724- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.935 0.622 0.516- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.01 69 0.684 0.174 0.156- 54 1.00 70 0.761 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 0.429 0.755 0.658- 79 0.99 74 0.476 0.687 0.615- 80 1.47 11 1.76 42 1.78 75 0.793 0.679 0.716- 42 1.59 76 0.317 0.682 0.389- 11 1.59 77 0.532 0.684 0.863- 42 1.58 78 0.128 0.669 0.574- 11 1.61 79 0.427 0.794 0.668- 73 0.99 80 0.612 0.697 0.522- 74 1.47 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) 0.849269460 0.307738590 0.063268020 0.849808090 0.385195340 0.444388520 0.099290390 0.307596600 0.192589390 0.099309780 0.383644700 0.318386770 0.856305330 0.539968420 0.437159610 0.101845240 0.537273190 0.307061080 0.850962210 0.459087240 0.064701930 0.845384960 0.229809610 0.442089430 0.099467880 0.458598600 0.192352960 0.095266920 0.229102600 0.314076590 0.319272190 0.655333950 0.521571860 0.849547370 0.308042570 0.565282150 0.850021270 0.384235460 0.938386310 0.099620680 0.309215870 0.693847100 0.100151980 0.387649590 0.812451280 0.851739940 0.538224810 0.947660130 0.106191730 0.541903590 0.827740630 0.851134640 0.463496400 0.563682650 0.845415600 0.229064000 0.942471140 0.099861990 0.466657430 0.693015400 0.095641700 0.230185250 0.814991010 0.349158980 0.307668070 0.063242330 0.349130380 0.385736520 0.444183530 0.599109980 0.307901270 0.192717210 0.599881800 0.384048990 0.318680360 0.354584840 0.537793900 0.429951470 0.609085680 0.538336230 0.308421340 0.351715890 0.458046260 0.068867770 0.345265990 0.229843170 0.441930920 0.603187040 0.459203710 0.192965960 0.595345420 0.229353090 0.314182930 0.348930100 0.308332930 0.564546650 0.349627570 0.384220770 0.939266910 0.598910240 0.308438330 0.693118000 0.599323040 0.386254190 0.812884600 0.352340250 0.536035090 0.953300820 0.598448210 0.539270590 0.824145340 0.349047110 0.463513100 0.564314230 0.345546070 0.229033100 0.942625350 0.600087140 0.464175810 0.691095770 0.595348870 0.229770320 0.814806160 0.600357920 0.658803610 0.738092560 0.350457590 0.593089640 0.517357440 0.110713510 0.590213450 0.212126480 0.334742340 0.178261740 0.540587570 0.084376250 0.177225870 0.216222750 0.365055690 0.589176240 0.047038010 0.143413540 0.601545700 0.764451440 0.334503430 0.177329020 0.040881890 0.084731460 0.179267640 0.714475590 0.857719310 0.591741190 0.533517530 0.613563490 0.591305200 0.213789940 0.834490540 0.178276300 0.540866200 0.584705260 0.177562830 0.216086790 0.860137150 0.590537290 0.044258330 0.592961660 0.595421390 0.742746100 0.834580850 0.177343650 0.040705460 0.584663930 0.178693600 0.714774160 0.011848550 0.593136270 0.150631030 0.933519920 0.175294330 0.601344230 0.183187230 0.173901530 0.155790130 0.263975270 0.593840750 0.105681550 0.046056740 0.618847300 0.723800130 0.933432860 0.174014680 0.101114040 0.184027490 0.175822270 0.654328160 0.935080780 0.621626640 0.516095810 0.513399250 0.593719620 0.152890780 0.433751780 0.174979360 0.600953650 0.683549020 0.174252780 0.155663480 0.761219380 0.594203090 0.105370510 0.433346130 0.174084890 0.101317970 0.683827810 0.175482000 0.654424820 0.429228560 0.754921890 0.657656940 0.476325400 0.686543080 0.614771130 0.793366250 0.679349280 0.715913130 0.316818250 0.681831480 0.389054470 0.532115890 0.683749670 0.863084100 0.127994330 0.669184150 0.573779570 0.427477370 0.793603960 0.668097250 0.611736560 0.697251650 0.522088580 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) 0.84926946 0.30773859 0.06326802 0.84980809 0.38519534 0.44438852 0.09929039 0.30759660 0.19258939 0.09930978 0.38364470 0.31838677 0.85630533 0.53996842 0.43715961 0.10184524 0.53727319 0.30706108 0.85096221 0.45908724 0.06470193 0.84538496 0.22980961 0.44208943 0.09946788 0.45859860 0.19235296 0.09526692 0.22910260 0.31407659 0.31927219 0.65533395 0.52157186 0.84954737 0.30804257 0.56528215 0.85002127 0.38423546 0.93838631 0.09962068 0.30921587 0.69384710 0.10015198 0.38764959 0.81245128 0.85173994 0.53822481 0.94766013 0.10619173 0.54190359 0.82774063 0.85113464 0.46349640 0.56368265 0.84541560 0.22906400 0.94247114 0.09986199 0.46665743 0.69301540 0.09564170 0.23018525 0.81499101 0.34915898 0.30766807 0.06324233 0.34913038 0.38573652 0.44418353 0.59910998 0.30790127 0.19271721 0.59988180 0.38404899 0.31868036 0.35458484 0.53779390 0.42995147 0.60908568 0.53833623 0.30842134 0.35171589 0.45804626 0.06886777 0.34526599 0.22984317 0.44193092 0.60318704 0.45920371 0.19296596 0.59534542 0.22935309 0.31418293 0.34893010 0.30833293 0.56454665 0.34962757 0.38422077 0.93926691 0.59891024 0.30843833 0.69311800 0.59932304 0.38625419 0.81288460 0.35234025 0.53603509 0.95330082 0.59844821 0.53927059 0.82414534 0.34904711 0.46351310 0.56431423 0.34554607 0.22903310 0.94262535 0.60008714 0.46417581 0.69109577 0.59534887 0.22977032 0.81480616 0.60035792 0.65880361 0.73809256 0.35045759 0.59308964 0.51735744 0.11071351 0.59021345 0.21212648 0.33474234 0.17826174 0.54058757 0.08437625 0.17722587 0.21622275 0.36505569 0.58917624 0.04703801 0.14341354 0.60154570 0.76445144 0.33450343 0.17732902 0.04088189 0.08473146 0.17926764 0.71447559 0.85771931 0.59174119 0.53351753 0.61356349 0.59130520 0.21378994 0.83449054 0.17827630 0.54086620 0.58470526 0.17756283 0.21608679 0.86013715 0.59053729 0.04425833 0.59296166 0.59542139 0.74274610 0.83458085 0.17734365 0.04070546 0.58466393 0.17869360 0.71477416 0.01184855 0.59313627 0.15063103 0.93351992 0.17529433 0.60134423 0.18318723 0.17390153 0.15579013 0.26397527 0.59384075 0.10568155 0.04605674 0.61884730 0.72380013 0.93343286 0.17401468 0.10111404 0.18402749 0.17582227 0.65432816 0.93508078 0.62162664 0.51609581 0.51339925 0.59371962 0.15289078 0.43375178 0.17497936 0.60095365 0.68354902 0.17425278 0.15566348 0.76121938 0.59420309 0.10537051 0.43334613 0.17408489 0.10131797 0.68382781 0.17548200 0.65442482 0.42922856 0.75492189 0.65765694 0.47632540 0.68654308 0.61477113 0.79336625 0.67934928 0.71591313 0.31681825 0.68183148 0.38905447 0.53211589 0.68374967 0.86308410 0.12799433 0.66918415 0.57377957 0.42747737 0.79360396 0.66809725 0.61173656 0.69725165 0.52208858 position of ions in cartesian coordinates (Angst): 6.50803680 7.79384908 0.68565198 6.51216437 9.75553422 4.81595393 0.76087219 7.79025301 2.08714129 0.76102078 9.71626240 3.45044021 6.56195337 13.67534820 4.73761236 0.78045026 13.60708826 3.32770076 6.52100851 11.62693526 0.70119164 6.47826949 5.82020414 4.79103810 0.76223231 11.61455986 2.08457904 0.73003993 5.80229827 3.40372967 2.44661472 16.59711868 5.65240986 6.51016645 7.80154774 6.12610963 6.51379799 9.73122411 10.16953642 0.76340323 7.83126297 7.51940142 0.76747464 9.81769105 8.80474576 6.52696833 13.63118918 10.27003922 0.81375785 13.72435870 8.97044042 6.52232986 11.73860253 6.10877544 6.47850428 5.80132068 10.21380479 0.76525242 11.81865940 7.51038807 0.73291191 5.82971768 8.83226947 2.67564018 7.79206307 0.68537357 2.67542101 9.76924025 4.81373240 4.59103969 7.79796914 2.08852651 4.59695422 9.72650153 3.45362192 2.71721909 13.62027587 4.65949587 4.66748447 13.63401103 3.34244225 2.69523404 11.60057119 0.74633793 2.64580781 5.82105409 4.78932028 4.62228261 11.62988500 2.09122228 4.56219149 5.80864223 3.40488210 2.67388625 7.80890145 6.11813883 2.67923103 9.73085207 10.17907971 4.58950906 7.81157083 7.51149998 4.59267239 9.78235087 8.80944176 2.70001857 13.57573190 10.33116884 4.58596848 13.65767482 8.93147733 2.67478291 11.73902547 6.11562003 2.64795409 5.80053810 10.21547600 4.59852776 11.75580940 7.48958454 4.56221793 5.81920908 8.83026621 4.60060278 16.68499199 7.99890098 2.68559156 15.02070684 5.60673709 0.84840870 14.94786388 2.29886982 2.56516403 4.51469248 5.85848805 0.64658364 4.48845783 2.34326216 2.79745826 14.92159529 0.50976314 1.09899230 15.23486671 8.28455901 2.56333323 4.49107023 0.44304767 0.64930565 4.54016810 7.74295773 6.57278884 14.98655573 5.78186819 4.70179838 14.97551376 2.31689717 6.39478446 4.51506123 5.86150763 4.48065488 4.49699175 2.34178873 6.59131699 14.95606551 0.47963903 4.54392450 15.07976121 8.04933260 6.39547651 4.49144075 0.44113565 4.48033816 4.52562985 7.74619341 0.09079662 15.02188780 1.63242764 7.15365650 4.43953926 6.51692377 1.40378206 4.40426493 1.68833814 2.02286889 15.03972960 1.14529843 0.35293740 15.67305049 7.84401020 7.15298935 4.40713059 1.09579914 1.41022106 4.45290997 7.09112440 7.16561753 15.74344061 5.59306448 3.93422979 15.03666184 1.65691713 3.32388327 4.43156227 6.51269095 5.23810450 4.41316076 1.68696561 5.83330023 15.04890630 1.14192761 3.32077473 4.40890874 1.09800918 5.24024089 4.44429223 7.09217192 3.28922138 19.11930277 7.12719925 3.65012917 17.38752735 6.66243458 6.07964491 17.20533574 7.75853673 2.42780993 17.26820043 4.21628445 4.07765728 17.31678089 9.35346679 0.98083335 16.94789162 6.21819838 3.27580183 20.09897261 7.24034360 4.68779843 17.65873474 5.65800968 -------------------------------------------------------------------------------------------------------- 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 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. 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 2353 Maximum index for augmentation-charges 4214 (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) : 0.2101276E+04 (-0.1160401E+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 = 23460.74894837 -Hartree energ DENC = -37637.36948267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38156350 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02148726 eigenvalues EBANDS = -532.55072070 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.27617413 eV energy without entropy = 2101.29766138 energy(sigma->0) = 2101.28333654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2239528E+04 (-0.2151519E+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 = 23460.74894837 -Hartree energ DENC = -37637.36948267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38156350 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00563356 eigenvalues EBANDS = -2772.10559842 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.25158278 eV energy without entropy = -138.25721634 energy(sigma->0) = -138.25346063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3241493E+03 (-0.3209444E+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 = 23460.74894837 -Hartree energ DENC = -37637.36948267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38156350 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00327506 eigenvalues EBANDS = -3096.25254008 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.40088294 eV energy without entropy = -462.40415800 energy(sigma->0) = -462.40197463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1240668E+02 (-0.1234708E+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 = 23460.74894837 -Hartree energ DENC = -37637.36948267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38156350 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00342940 eigenvalues EBANDS = -3108.65937824 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.80756675 eV energy without entropy = -474.81099615 energy(sigma->0) = -474.80870989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.4608271E+00 (-0.4603893E+00) number of electron 326.0000119 magnetization augmentation part 11.8148588 magnetization Broyden mixing: rms(total) = 0.42152E+01 rms(broyden)= 0.42110E+01 rms(prec ) = 0.43691E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23460.74894837 -Hartree energ DENC = -37637.36948267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38156350 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00343654 eigenvalues EBANDS = -3109.12021249 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.26839386 eV energy without entropy = -475.27183040 energy(sigma->0) = -475.26953938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2924059E+02 (-0.1259806E+02) number of electron 326.0000105 magnetization augmentation part 9.4726006 magnetization Broyden mixing: rms(total) = 0.24848E+01 rms(broyden)= 0.24839E+01 rms(prec ) = 0.25114E+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 = 23460.74894837 -Hartree energ DENC = -38029.16028738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.23713320 PAW double counting = 19906.43999834 -19236.97780377 entropy T*S EENTRO = 0.00382349 eigenvalues EBANDS = -2707.20149233 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.02780587 eV energy without entropy = -446.03162936 energy(sigma->0) = -446.02908037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1568671E+00 (-0.1580536E+01) number of electron 326.0000104 magnetization augmentation part 8.9189039 magnetization Broyden mixing: rms(total) = 0.10511E+01 rms(broyden)= 0.10509E+01 rms(prec ) = 0.10760E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1972 1.1972 1.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23460.74894837 -Hartree energ DENC = -38096.91355388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.08038719 PAW double counting = 28269.84684249 -27600.42511688 entropy T*S EENTRO = 0.00328480 eigenvalues EBANDS = -2645.40733927 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.18467297 eV energy without entropy = -446.18795777 energy(sigma->0) = -446.18576790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5026383E+00 (-0.1836293E+00) number of electron 326.0000105 magnetization augmentation part 9.1425490 magnetization Broyden mixing: rms(total) = 0.44894E+00 rms(broyden)= 0.44889E+00 rms(prec ) = 0.46235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4737 1.0390 1.0390 2.3431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23460.74894837 -Hartree energ DENC = -38111.54705795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.01260112 PAW double counting = 31631.04211286 -30961.38427614 entropy T*S EENTRO = 0.00315792 eigenvalues EBANDS = -2632.43939504 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68203465 eV energy without entropy = -445.68519257 energy(sigma->0) = -445.68308729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5121923E-01 (-0.5149630E-01) number of electron 326.0000105 magnetization augmentation part 9.1986842 magnetization Broyden mixing: rms(total) = 0.84401E-01 rms(broyden)= 0.84368E-01 rms(prec ) = 0.89723E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4364 2.5014 1.0920 1.0920 1.0601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23460.74894837 -Hartree energ DENC = -38158.34902819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17059672 PAW double counting = 34692.11419723 -34022.67067586 entropy T*S EENTRO = 0.00318060 eigenvalues EBANDS = -2589.52990848 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.63081541 eV energy without entropy = -445.63399601 energy(sigma->0) = -445.63187561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.9200526E-02 (-0.1282168E-01) number of electron 326.0000104 magnetization augmentation part 9.1550903 magnetization Broyden mixing: rms(total) = 0.50273E-01 rms(broyden)= 0.50231E-01 rms(prec ) = 0.53975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4582 2.3957 1.7553 0.9906 1.0747 1.0747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23460.74894837 -Hartree energ DENC = -38169.05131555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91944306 PAW double counting = 35075.06802564 -34405.57957556 entropy T*S EENTRO = 0.00317269 eigenvalues EBANDS = -2579.63058879 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64001594 eV energy without entropy = -445.64318863 energy(sigma->0) = -445.64107350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.4211918E-02 (-0.2033193E-02) number of electron 326.0000104 magnetization augmentation part 9.1699032 magnetization Broyden mixing: rms(total) = 0.18499E-01 rms(broyden)= 0.18483E-01 rms(prec ) = 0.22277E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4476 2.5329 1.9685 1.1096 0.9831 1.0457 1.0457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23460.74894837 -Hartree energ DENC = -38167.82522876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78286406 PAW double counting = 34923.33255416 -34253.72178351 entropy T*S EENTRO = 0.00315966 eigenvalues EBANDS = -2580.84661605 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64422786 eV energy without entropy = -445.64738752 energy(sigma->0) = -445.64528108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2429959E-02 (-0.5758048E-03) number of electron 326.0000104 magnetization augmentation part 9.1725264 magnetization Broyden mixing: rms(total) = 0.11237E-01 rms(broyden)= 0.11233E-01 rms(prec ) = 0.14530E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5046 2.7999 2.4566 0.9512 1.1153 1.1153 1.0468 1.0468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23460.74894837 -Hartree energ DENC = -38170.48160999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95337427 PAW double counting = 34927.93267608 -34258.32193344 entropy T*S EENTRO = 0.00315852 eigenvalues EBANDS = -2578.36314583 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64665781 eV energy without entropy = -445.64981633 energy(sigma->0) = -445.64771065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2496390E-02 (-0.3402509E-03) number of electron 326.0000104 magnetization augmentation part 9.1661069 magnetization Broyden mixing: rms(total) = 0.68985E-02 rms(broyden)= 0.68912E-02 rms(prec ) = 0.92321E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 2.6836 2.2982 1.0634 1.0634 1.1048 1.1048 0.9951 0.9951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23460.74894837 -Hartree energ DENC = -38172.36568266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05734622 PAW double counting = 34911.05470756 -34241.43744704 entropy T*S EENTRO = 0.00315452 eigenvalues EBANDS = -2576.59205538 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64915420 eV energy without entropy = -445.65230873 energy(sigma->0) = -445.65020571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.8094896E-03 (-0.5199185E-04) number of electron 326.0000104 magnetization augmentation part 9.1688593 magnetization Broyden mixing: rms(total) = 0.47550E-02 rms(broyden)= 0.47526E-02 rms(prec ) = 0.72852E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4121 2.7900 2.1964 1.6581 1.1262 1.1262 1.0329 1.0329 0.9739 0.7722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23460.74894837 -Hartree energ DENC = -38172.14577765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04707179 PAW double counting = 34905.57782574 -34235.96269875 entropy T*S EENTRO = 0.00315473 eigenvalues EBANDS = -2576.80036213 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64996369 eV energy without entropy = -445.65311843 energy(sigma->0) = -445.65101527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.2111327E-02 (-0.5186664E-04) number of electron 326.0000104 magnetization augmentation part 9.1687731 magnetization Broyden mixing: rms(total) = 0.30637E-02 rms(broyden)= 0.30610E-02 rms(prec ) = 0.49057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5052 3.4271 2.4041 2.3005 1.0002 1.0002 1.0670 1.0670 1.1300 0.8870 0.7690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23460.74894837 -Hartree energ DENC = -38172.57453233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07687691 PAW double counting = 34896.08682663 -34226.48232500 entropy T*S EENTRO = 0.00315445 eigenvalues EBANDS = -2576.39289826 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65207502 eV energy without entropy = -445.65522947 energy(sigma->0) = -445.65312651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2284442E-02 (-0.4055924E-04) number of electron 326.0000104 magnetization augmentation part 9.1694977 magnetization Broyden mixing: rms(total) = 0.28413E-02 rms(broyden)= 0.28401E-02 rms(prec ) = 0.35541E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5441 3.9427 2.5854 2.3613 1.0136 1.0136 1.0587 1.0587 1.0787 1.0787 0.9366 0.8565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23460.74894837 -Hartree energ DENC = -38172.61617622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08336581 PAW double counting = 34885.11985640 -34215.51615473 entropy T*S EENTRO = 0.00315329 eigenvalues EBANDS = -2576.35922659 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65435946 eV energy without entropy = -445.65751275 energy(sigma->0) = -445.65541056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1049315E-02 (-0.3017333E-04) number of electron 326.0000104 magnetization augmentation part 9.1709175 magnetization Broyden mixing: rms(total) = 0.19736E-02 rms(broyden)= 0.19716E-02 rms(prec ) = 0.23632E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5568 4.3066 2.5789 2.4071 1.2395 1.2395 1.0274 1.0274 1.0863 0.9770 0.9770 0.9072 0.9072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23460.74894837 -Hartree energ DENC = -38172.36917243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07864596 PAW double counting = 34889.94999956 -34220.34404942 entropy T*S EENTRO = 0.00315311 eigenvalues EBANDS = -2576.60480815 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65540878 eV energy without entropy = -445.65856189 energy(sigma->0) = -445.65645982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.5213703E-03 (-0.1249542E-04) number of electron 326.0000104 magnetization augmentation part 9.1704813 magnetization Broyden mixing: rms(total) = 0.19254E-02 rms(broyden)= 0.19238E-02 rms(prec ) = 0.21373E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6427 5.3181 2.7574 2.1925 2.1925 1.0017 1.0017 0.9959 0.9959 1.1063 1.0198 1.0198 0.8766 0.8766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23460.74894837 -Hartree energ DENC = -38172.16815318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07916880 PAW double counting = 34900.25178196 -34230.64564509 entropy T*S EENTRO = 0.00315320 eigenvalues EBANDS = -2576.80705843 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65593015 eV energy without entropy = -445.65908335 energy(sigma->0) = -445.65698122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1624 total energy-change (2. order) :-0.2358338E-03 (-0.4064807E-05) number of electron 326.0000104 magnetization augmentation part 9.1701004 magnetization Broyden mixing: rms(total) = 0.13734E-02 rms(broyden)= 0.13731E-02 rms(prec ) = 0.15052E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7111 6.3289 3.0161 2.3717 2.3717 1.0680 1.0680 0.9490 0.9490 0.9183 0.9183 1.0050 1.0050 0.9932 0.9932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23460.74894837 -Hartree energ DENC = -38171.99316218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07677919 PAW double counting = 34902.85161548 -34233.24570105 entropy T*S EENTRO = 0.00315337 eigenvalues EBANDS = -2576.97967339 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65616598 eV energy without entropy = -445.65931935 energy(sigma->0) = -445.65721711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1116531E-03 (-0.4716248E-05) number of electron 326.0000104 magnetization augmentation part 9.1702252 magnetization Broyden mixing: rms(total) = 0.61655E-03 rms(broyden)= 0.61514E-03 rms(prec ) = 0.70132E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6866 6.6485 3.0718 2.3578 2.3578 1.0539 1.0539 0.9939 0.9939 1.1029 1.1029 0.9805 0.9805 0.9376 0.9376 0.7252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23460.74894837 -Hartree energ DENC = -38171.80819139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07313356 PAW double counting = 34903.20885038 -34233.60192719 entropy T*S EENTRO = 0.00315354 eigenvalues EBANDS = -2577.16211912 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65627764 eV energy without entropy = -445.65943117 energy(sigma->0) = -445.65732882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.4239619E-04 (-0.6774242E-06) number of electron 326.0000104 magnetization augmentation part 9.1700514 magnetization Broyden mixing: rms(total) = 0.44038E-03 rms(broyden)= 0.44023E-03 rms(prec ) = 0.51278E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6886 6.9215 3.0983 2.4539 2.2955 1.0450 1.0450 1.3564 1.3564 0.9275 0.9275 1.0036 1.0036 0.9108 0.9108 0.8808 0.8808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23460.74894837 -Hartree energ DENC = -38171.74639220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07360380 PAW double counting = 34902.47297994 -34232.86632438 entropy T*S EENTRO = 0.00315353 eigenvalues EBANDS = -2577.22416330 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65632003 eV energy without entropy = -445.65947356 energy(sigma->0) = -445.65737121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.4042787E-04 (-0.3273670E-06) number of electron 326.0000104 magnetization augmentation part 9.1699966 magnetization Broyden mixing: rms(total) = 0.29466E-03 rms(broyden)= 0.29457E-03 rms(prec ) = 0.35226E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7324 7.4251 3.2187 2.4438 2.4438 1.8617 1.0425 1.0425 0.9843 0.9843 1.1735 1.1735 1.0200 1.0200 0.9744 0.9744 0.8667 0.8021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23460.74894837 -Hartree energ DENC = -38171.65790599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07328284 PAW double counting = 34901.18662728 -34231.57981891 entropy T*S EENTRO = 0.00315349 eigenvalues EBANDS = -2577.31252175 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65636046 eV energy without entropy = -445.65951395 energy(sigma->0) = -445.65741162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.3233356E-04 (-0.2076947E-06) number of electron 326.0000104 magnetization augmentation part 9.1699809 magnetization Broyden mixing: rms(total) = 0.16379E-03 rms(broyden)= 0.16371E-03 rms(prec ) = 0.20209E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7756 7.6769 3.6905 2.6707 2.3425 2.3425 1.0552 1.0552 1.2893 1.2893 0.9528 0.9528 1.0126 1.0126 1.0391 0.9591 0.9591 0.8307 0.8307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23460.74894837 -Hartree energ DENC = -38171.56248075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07288042 PAW double counting = 34899.99530171 -34230.38866112 entropy T*S EENTRO = 0.00315346 eigenvalues EBANDS = -2577.40740908 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65639279 eV energy without entropy = -445.65954625 energy(sigma->0) = -445.65744394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.1948641E-04 (-0.2921941E-06) number of electron 326.0000104 magnetization augmentation part 9.1699948 magnetization Broyden mixing: rms(total) = 0.14317E-03 rms(broyden)= 0.14297E-03 rms(prec ) = 0.15926E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7544 7.8200 3.9727 2.8404 2.3360 2.3360 1.0511 1.0511 1.2078 1.2078 0.9861 0.9861 1.0853 1.0853 0.9262 0.9262 0.9550 0.8781 0.8411 0.8411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23460.74894837 -Hartree energ DENC = -38171.48136580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07221522 PAW double counting = 34899.49387109 -34229.88742804 entropy T*S EENTRO = 0.00315343 eigenvalues EBANDS = -2577.48768076 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65641228 eV energy without entropy = -445.65956571 energy(sigma->0) = -445.65746342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.5129419E-05 (-0.8244726E-07) number of electron 326.0000104 magnetization augmentation part 9.1699948 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23460.74894837 -Hartree energ DENC = -38171.45935243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07226142 PAW double counting = 34899.57174060 -34229.96515106 entropy T*S EENTRO = 0.00315343 eigenvalues EBANDS = -2577.50989196 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65641741 eV energy without entropy = -445.65957084 energy(sigma->0) = -445.65746855 -------------------------------------------------------------------------------------------------------- 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 -89.3049 2 -89.3406 3 -89.3002 4 -89.3227 5 -89.6441 6 -89.5996 7 -89.2226 8 -89.6568 9 -89.2176 10 -89.6502 11 -91.4647 12 -89.2622 13 -89.3124 14 -89.2822 15 -89.3734 16 -89.6027 17 -89.5909 18 -89.3467 19 -89.6520 20 -89.3702 21 -89.6624 22 -89.2969 23 -89.3671 24 -89.3067 25 -89.3267 26 -89.8292 27 -89.5997 28 -89.1843 29 -89.6598 30 -89.2186 31 -89.6517 32 -89.2738 33 -89.3199 34 -89.2756 35 -89.3667 36 -89.5202 37 -89.8344 38 -89.3798 39 -89.6456 40 -89.3951 41 -89.6592 42 -91.3644 43 -76.9970 44 -76.5038 45 -76.4701 46 -76.4711 47 -76.4550 48 -76.3854 49 -76.4703 50 -76.4755 51 -76.4950 52 -76.4701 53 -76.4625 54 -76.4712 55 -76.4937 56 -76.9310 57 -76.4765 58 -76.4664 59 -39.7036 60 -39.7773 61 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2.00000 86 -5.9050 2.00000 87 -5.8738 2.00000 88 -5.7714 2.00000 89 -5.6771 2.00000 90 -5.6180 2.00000 91 -5.4647 2.00000 92 -5.3724 2.00000 93 -5.3405 2.00000 94 -5.2271 2.00000 95 -5.2074 2.00000 96 -5.1520 2.00000 97 -5.1033 2.00000 98 -5.0617 2.00000 99 -4.9571 2.00000 100 -4.8399 2.00000 101 -4.7952 2.00000 102 -4.7346 2.00000 103 -4.6123 2.00000 104 -4.5308 2.00000 105 -4.5024 2.00000 106 -4.4918 2.00000 107 -4.4739 2.00000 108 -4.3695 2.00000 109 -4.3174 2.00000 110 -4.2734 2.00000 111 -4.2342 2.00000 112 -4.2032 2.00000 113 -4.1648 2.00000 114 -4.1622 2.00000 115 -4.1514 2.00000 116 -4.0805 2.00000 117 -4.0542 2.00000 118 -4.0307 2.00000 119 -3.9764 2.00000 120 -3.8938 2.00000 121 -3.8744 2.00000 122 -3.7336 2.00000 123 -3.6728 2.00000 124 -3.6176 2.00000 125 -3.5959 2.00000 126 -3.3962 2.00000 127 -3.3269 2.00000 128 -3.2602 2.00000 129 -3.2555 2.00000 130 -3.2210 2.00000 131 -3.1445 2.00000 132 -3.1361 2.00000 133 -3.1266 2.00000 134 -3.0998 2.00000 135 -3.0436 2.00000 136 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-.161E+02 -.269E-03 -.554E-03 0.413E-03 0.359E+02 -.810E+03 -.507E+02 -.365E+02 0.858E+03 0.561E+02 0.573E+00 -.491E+02 -.552E+01 0.873E-04 -.663E-03 -.712E-04 -.230E+03 -.824E+03 0.314E+03 0.260E+03 0.836E+03 -.342E+03 -.299E+02 -.115E+02 0.278E+02 0.141E-03 -.988E-03 0.170E-03 ----------------------------------------------------------------------------------------------- -.597E+02 0.433E+02 0.242E+02 0.000E+00 0.261E-11 0.568E-13 0.597E+02 -.432E+02 -.242E+02 0.236E-03 -.138E-02 0.871E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50804 7.79385 0.68565 -0.001159 0.011377 0.044409 6.51216 9.75553 4.81595 -0.001617 -0.023020 -0.051573 0.76087 7.79025 2.08714 -0.002793 -0.011742 -0.030284 0.76102 9.71626 3.45044 -0.016282 -0.009737 0.054624 6.56195 13.67535 4.73761 0.008540 -0.023021 -0.047043 0.78045 13.60709 3.32770 0.075614 0.012200 0.043161 6.52101 11.62694 0.70119 -0.001428 0.027161 -0.014300 6.47827 5.82020 4.79104 0.003712 -0.010490 -0.014442 0.76223 11.61456 2.08458 -0.001680 -0.024565 -0.093799 0.73004 5.80230 3.40373 -0.000141 0.002537 0.011884 2.44661 16.59712 5.65241 -0.317712 0.281256 -0.063030 6.51017 7.80155 6.12611 0.007464 -0.013515 0.046162 6.51380 9.73122 10.16954 0.001476 -0.013414 -0.077509 0.76340 7.83126 7.51940 0.002269 -0.018868 -0.058030 0.76747 9.81769 8.80475 -0.008464 -0.055509 0.082987 6.52697 13.63119 10.27004 -0.051151 0.000368 0.024690 0.81376 13.72436 8.97044 0.096421 0.160546 -0.130150 6.52233 11.73860 6.10878 -0.016060 0.015961 0.065030 6.47850 5.80132 10.21380 0.004386 0.004232 -0.009629 0.76525 11.81866 7.51039 -0.017125 -0.072581 -0.032597 0.73291 5.82972 8.83227 0.004002 -0.001991 0.015767 2.67564 7.79206 0.68537 0.006122 -0.012224 0.050613 2.67542 9.76924 4.81373 0.014393 -0.077252 -0.109995 4.59104 7.79797 2.08853 0.004664 -0.003970 -0.030487 4.59695 9.72650 3.45362 0.024182 -0.005607 0.054628 2.71722 13.62028 4.65950 -0.041314 0.043608 0.020697 4.66748 13.63401 3.34244 -0.104931 0.053409 0.093331 2.69523 11.60057 0.74634 0.020372 -0.000408 0.055235 2.64581 5.82105 4.78932 -0.001111 -0.010825 -0.019712 4.62228 11.62989 2.09122 0.009684 0.005422 -0.023061 4.56219 5.80864 3.40488 0.001093 0.004610 0.006042 2.67389 7.80890 6.11814 0.000010 -0.047212 0.061920 2.67923 9.73085 10.17908 0.004869 -0.011792 -0.078676 4.58951 7.81157 7.51150 0.002477 -0.010538 -0.053599 4.59267 9.78235 8.80944 0.016978 -0.017609 0.088316 2.70002 13.57573 10.33117 0.082927 0.041640 -0.019322 4.58597 13.65767 8.93148 0.056538 -0.157626 0.130807 2.67478 11.73903 6.11562 0.015126 0.100350 0.049770 2.64795 5.80054 10.21548 0.001162 -0.010338 -0.013133 4.59853 11.75581 7.48958 0.012120 0.041381 -0.020689 4.56222 5.81921 8.83027 0.000900 -0.013166 0.017449 4.60060 16.68499 7.99890 -0.144483 -0.076046 -0.029621 2.68559 15.02071 5.60674 -0.024578 -0.258296 -0.193286 0.84841 14.94786 2.29887 -0.031393 -0.049426 -0.001226 2.56516 4.51469 5.85849 0.005569 0.023136 0.019003 0.64658 4.48846 2.34326 0.011992 0.020701 -0.011348 2.79746 14.92160 0.50976 0.005922 -0.009350 0.055931 1.09899 15.23487 8.28456 -0.056978 -0.462889 0.164414 2.56333 4.49107 0.44305 0.010859 0.009731 0.011808 0.64931 4.54017 7.74296 0.009772 0.024891 -0.011129 6.57279 14.98656 5.78187 0.135162 0.140941 -0.030820 4.70180 14.97551 2.31690 0.014560 -0.059984 0.001034 6.39478 4.51506 5.86151 0.010867 0.010929 0.013110 4.48065 4.49699 2.34179 0.012071 0.018416 -0.009557 6.59132 14.95607 0.47964 0.015130 0.019455 -0.000148 4.54392 15.07976 8.04933 -0.049519 0.208637 -0.042787 6.39548 4.49144 0.44114 0.014979 0.016948 0.007525 4.48034 4.52563 7.74619 0.013072 0.014212 -0.012704 0.09080 15.02189 1.63243 -0.004309 0.039169 0.023941 7.15366 4.43954 6.51692 -0.006054 -0.000341 -0.008641 1.40378 4.40426 1.68834 -0.007194 0.005351 0.012562 2.02287 15.03973 1.14530 0.011877 -0.002884 -0.001596 0.35294 15.67305 7.84401 -0.178885 0.152621 -0.081436 7.15299 4.40713 1.09580 -0.009723 0.002715 -0.010920 1.41022 4.45291 7.09112 -0.005933 0.007181 0.010424 7.16562 15.74344 5.59306 -0.215636 -0.113979 0.001285 3.93423 15.03666 1.65692 0.012772 0.010012 0.021647 3.32388 4.43156 6.51269 -0.005064 0.009149 -0.008432 5.23810 4.41316 1.68697 -0.010514 0.002079 0.012085 5.83330 15.04891 1.14193 -0.005844 -0.007551 -0.003905 3.32077 4.40891 1.09801 -0.008118 0.002549 -0.011071 5.24024 4.44429 7.09217 -0.007382 0.000269 0.011586 3.28922 19.11930 7.12720 0.029083 1.234189 0.039091 3.65013 17.38753 6.66243 0.166142 0.053834 0.226583 6.07964 17.20534 7.75854 0.248379 -0.040391 0.180102 2.42781 17.26820 4.21628 0.204308 -0.005346 -0.058917 4.07766 17.31678 9.35347 -0.157392 0.037096 0.052075 0.98083 16.94789 6.21820 0.099741 -0.005046 0.030895 3.27580 20.09897 7.24034 -0.038009 -1.260377 -0.097932 4.68780 17.65873 5.65801 0.040221 0.138653 -0.296089 ----------------------------------------------------------------------------------- total drift: 0.027608 0.048976 0.058704 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.6564174090 eV energy without entropy= -445.6595708367 energy(sigma->0) = -445.65746855 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.925 0.057 1.706 2 0.722 0.932 0.062 1.715 3 0.723 0.927 0.057 1.707 4 0.722 0.936 0.063 1.720 5 0.705 0.925 0.156 1.786 6 0.707 0.933 0.150 1.790 7 0.724 0.942 0.060 1.726 8 0.706 0.915 0.147 1.768 9 0.723 0.948 0.061 1.732 10 0.706 0.916 0.147 1.770 11 0.631 0.960 0.491 2.082 12 0.724 0.929 0.058 1.711 13 0.722 0.933 0.062 1.718 14 0.724 0.925 0.057 1.706 15 0.722 0.923 0.060 1.705 16 0.709 0.926 0.149 1.784 17 0.707 0.923 0.153 1.783 18 0.723 0.929 0.057 1.709 19 0.706 0.917 0.148 1.770 20 0.724 0.920 0.056 1.700 21 0.706 0.914 0.147 1.768 22 0.723 0.927 0.057 1.708 23 0.722 0.931 0.062 1.714 24 0.723 0.925 0.057 1.705 25 0.722 0.933 0.062 1.718 26 0.709 0.909 0.147 1.765 27 0.708 0.928 0.150 1.785 28 0.723 0.951 0.061 1.736 29 0.706 0.915 0.147 1.768 30 0.723 0.945 0.060 1.728 31 0.706 0.916 0.147 1.769 32 0.724 0.928 0.057 1.710 33 0.722 0.934 0.062 1.718 34 0.724 0.928 0.057 1.709 35 0.722 0.927 0.061 1.710 36 0.708 0.939 0.151 1.798 37 0.706 0.911 0.154 1.771 38 0.722 0.930 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 0.628 0.956 0.492 2.076 43 1.238 2.971 0.006 4.215 44 1.248 2.931 0.009 4.187 45 1.247 2.931 0.009 4.187 46 1.247 2.930 0.009 4.186 47 1.247 2.935 0.009 4.191 48 1.250 2.929 0.011 4.189 49 1.247 2.930 0.009 4.187 50 1.247 2.931 0.009 4.187 51 1.246 2.934 0.010 4.190 52 1.248 2.931 0.009 4.188 53 1.247 2.931 0.009 4.187 54 1.247 2.930 0.009 4.186 55 1.247 2.933 0.009 4.189 56 1.236 2.974 0.005 4.215 57 1.247 2.930 0.009 4.187 58 1.247 2.931 0.009 4.187 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 0.152 0.006 0.000 0.159 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.149 0.006 0.000 0.155 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 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.132 0.006 0.000 0.138 74 1.001 2.040 0.019 3.060 75 1.474 3.755 0.006 5.235 76 1.475 3.749 0.006 5.231 77 1.476 3.748 0.006 5.230 78 1.473 3.754 0.005 5.233 79 1.472 3.731 0.007 5.211 80 1.494 3.636 0.009 5.139 -------------------------------------------------- tot 61.80 110.47 5.00 177.28 total amount of memory used by VASP MPI-rank0 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. 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): 714.492 User time (sec): 712.824 System time (sec): 1.668 Elapsed time (sec): 714.572 Maximum memory used (kb): 1569464. Average memory used (kb): N/A Minor page faults: 159560 Major page faults: 0 Voluntary context switches: 7872