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 21:24:01 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 0.445- 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 5 2.35 26 2.35 7 0.851 0.459 0.064- 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 2.37 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 0.320 0.656 0.522- 76 1.58 43 1.60 78 1.61 74 1.75 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 15 2.36 35 2.36 1 2.36 14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.852 0.538 0.948- 55 1.69 17 2.34 37 2.36 7 2.37 17 0.107 0.542 0.828- 48 1.68 36 2.33 16 2.34 20 2.40 18 0.851 0.463 0.564- 2 2.37 20 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 2.38 39 2.38 23 0.349 0.386 0.444- 4 2.35 32 2.35 25 2.36 38 2.36 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.39 25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36 26 0.354 0.538 0.430- 43 1.69 6 2.35 27 2.36 38 2.38 27 0.609 0.538 0.308- 52 1.69 5 2.35 26 2.36 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 0.604 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 2.37 24 2.39 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 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 2.36 34 2.36 40 2.37 36 0.353 0.536 0.954- 47 1.69 17 2.33 28 2.34 37 2.35 37 0.599 0.539 0.824- 56 1.67 36 2.35 16 2.36 40 2.39 38 0.349 0.463 0.564- 23 2.36 40 2.37 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 2.37 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 1.58 56 1.61 74 1.78 43 0.349 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 0.601 0.763- 63 0.97 17 1.68 49 0.335 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.715- 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 1.02 27 1.69 53 0.835 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.01 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 0.045 0.619 0.725- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.933 0.622 0.515- 51 0.98 67 0.513 0.594 0.153- 52 1.02 68 0.434 0.175 0.601- 45 1.01 69 0.684 0.174 0.156- 54 1.01 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 0.478 0.686 0.614- 80 1.46 11 1.75 42 1.78 75 0.793 0.679 0.716- 42 1.58 76 0.319 0.682 0.390- 11 1.58 77 0.530 0.684 0.862- 42 1.58 78 0.128 0.669 0.574- 11 1.61 79 0.427 0.794 0.669- 73 0.99 80 0.614 0.696 0.522- 74 1.46 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) 0.849313330 0.307775140 0.063234530 0.849781720 0.385193870 0.444513430 0.099353620 0.307634990 0.192709500 0.099350060 0.383660730 0.318448040 0.856362610 0.539796400 0.437204850 0.101631680 0.537175120 0.306999940 0.851248260 0.459154060 0.064278900 0.845404380 0.229837820 0.442106380 0.099329120 0.458567210 0.192415620 0.095299910 0.229147410 0.314097640 0.319696050 0.655507530 0.521944240 0.849601610 0.308052690 0.565238540 0.850184710 0.384253150 0.938362400 0.099705730 0.309284480 0.693928830 0.100153370 0.387699490 0.812160420 0.852136260 0.538366790 0.947545220 0.106926280 0.541741690 0.828317120 0.851162110 0.463401730 0.563756660 0.845451420 0.229098840 0.942474670 0.099858620 0.466625750 0.693347280 0.095682860 0.230254550 0.814946500 0.349173900 0.307665360 0.063192400 0.349188040 0.385723380 0.444312010 0.599114860 0.307955960 0.192869740 0.599905480 0.384125050 0.318653220 0.354418240 0.537822150 0.430067280 0.609328170 0.538176030 0.308338250 0.351822720 0.457908070 0.068983370 0.345272800 0.229921900 0.441958230 0.603626710 0.459125430 0.192692580 0.595345830 0.229377440 0.314202180 0.348929950 0.308381930 0.564427360 0.349491600 0.384174790 0.939264030 0.598874310 0.308450710 0.693149350 0.599313660 0.386235860 0.812813470 0.353348910 0.535967770 0.953683540 0.598979270 0.539436790 0.823816940 0.348893000 0.463307890 0.564400460 0.345555440 0.229061580 0.942631060 0.599988720 0.464116130 0.691303240 0.595357660 0.229802030 0.814791100 0.599755740 0.658889580 0.738023870 0.348619720 0.593101080 0.516670770 0.110528250 0.590196850 0.212311900 0.334768710 0.178331800 0.540590700 0.084411170 0.177264810 0.216244740 0.365264270 0.589162010 0.047279420 0.143142900 0.601114460 0.763218770 0.334535050 0.177351410 0.040873680 0.084765650 0.179307890 0.714504220 0.857986430 0.591577000 0.533596250 0.613584480 0.591250790 0.213935560 0.834528300 0.178288300 0.540849710 0.584729680 0.177582140 0.216099170 0.859934620 0.590613240 0.044284840 0.592609840 0.595355220 0.742751510 0.834600630 0.177364510 0.040687890 0.584709980 0.178709320 0.714796750 0.011704190 0.593153630 0.150726750 0.933561560 0.175305230 0.601353780 0.183224040 0.173919650 0.155788540 0.263963900 0.593906990 0.105778440 0.044536910 0.618561040 0.724760940 0.933470040 0.174029140 0.101113930 0.184065570 0.175848090 0.654331880 0.933321890 0.621755780 0.515089010 0.513313480 0.593743890 0.153002800 0.433807590 0.175018090 0.600952890 0.683589050 0.174269470 0.155649950 0.760954750 0.594253230 0.105483740 0.433387610 0.174098290 0.101334540 0.683883470 0.175488160 0.654420880 0.428708350 0.755294410 0.657791270 0.478421210 0.686297950 0.613856440 0.792846400 0.679187460 0.715847700 0.318514990 0.682338830 0.389878760 0.529762680 0.684059060 0.862028030 0.128498260 0.668974750 0.573989140 0.426722810 0.794133700 0.668593440 0.613745540 0.696371320 0.522178130 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) 0.84931333 0.30777514 0.06323453 0.84978172 0.38519387 0.44451343 0.09935362 0.30763499 0.19270950 0.09935006 0.38366073 0.31844804 0.85636261 0.53979640 0.43720485 0.10163168 0.53717512 0.30699994 0.85124826 0.45915406 0.06427890 0.84540438 0.22983782 0.44210638 0.09932912 0.45856721 0.19241562 0.09529991 0.22914741 0.31409764 0.31969605 0.65550753 0.52194424 0.84960161 0.30805269 0.56523854 0.85018471 0.38425315 0.93836240 0.09970573 0.30928448 0.69392883 0.10015337 0.38769949 0.81216042 0.85213626 0.53836679 0.94754522 0.10692628 0.54174169 0.82831712 0.85116211 0.46340173 0.56375666 0.84545142 0.22909884 0.94247467 0.09985862 0.46662575 0.69334728 0.09568286 0.23025455 0.81494650 0.34917390 0.30766536 0.06319240 0.34918804 0.38572338 0.44431201 0.59911486 0.30795596 0.19286974 0.59990548 0.38412505 0.31865322 0.35441824 0.53782215 0.43006728 0.60932817 0.53817603 0.30833825 0.35182272 0.45790807 0.06898337 0.34527280 0.22992190 0.44195823 0.60362671 0.45912543 0.19269258 0.59534583 0.22937744 0.31420218 0.34892995 0.30838193 0.56442736 0.34949160 0.38417479 0.93926403 0.59887431 0.30845071 0.69314935 0.59931366 0.38623586 0.81281347 0.35334891 0.53596777 0.95368354 0.59897927 0.53943679 0.82381694 0.34889300 0.46330789 0.56440046 0.34555544 0.22906158 0.94263106 0.59998872 0.46411613 0.69130324 0.59535766 0.22980203 0.81479110 0.59975574 0.65888958 0.73802387 0.34861972 0.59310108 0.51667077 0.11052825 0.59019685 0.21231190 0.33476871 0.17833180 0.54059070 0.08441117 0.17726481 0.21624474 0.36526427 0.58916201 0.04727942 0.14314290 0.60111446 0.76321877 0.33453505 0.17735141 0.04087368 0.08476565 0.17930789 0.71450422 0.85798643 0.59157700 0.53359625 0.61358448 0.59125079 0.21393556 0.83452830 0.17828830 0.54084971 0.58472968 0.17758214 0.21609917 0.85993462 0.59061324 0.04428484 0.59260984 0.59535522 0.74275151 0.83460063 0.17736451 0.04068789 0.58470998 0.17870932 0.71479675 0.01170419 0.59315363 0.15072675 0.93356156 0.17530523 0.60135378 0.18322404 0.17391965 0.15578854 0.26396390 0.59390699 0.10577844 0.04453691 0.61856104 0.72476094 0.93347004 0.17402914 0.10111393 0.18406557 0.17584809 0.65433188 0.93332189 0.62175578 0.51508901 0.51331348 0.59374389 0.15300280 0.43380759 0.17501809 0.60095289 0.68358905 0.17426947 0.15564995 0.76095475 0.59425323 0.10548374 0.43338761 0.17409829 0.10133454 0.68388347 0.17548816 0.65442088 0.42870835 0.75529441 0.65779127 0.47842121 0.68629795 0.61385644 0.79284640 0.67918746 0.71584770 0.31851499 0.68233883 0.38987876 0.52976268 0.68405906 0.86202803 0.12849826 0.66897475 0.57398914 0.42672281 0.79413370 0.66859344 0.61374554 0.69637132 0.52217813 position of ions in cartesian coordinates (Angst): 6.50837298 7.79477475 0.68528904 6.51196230 9.75549699 4.81730761 0.76135673 7.79122528 2.08844296 0.76132944 9.71666838 3.45110421 6.56239232 13.67099159 4.73810263 0.77881373 13.60460452 3.32703817 6.52320054 11.62862755 0.69660715 6.47841830 5.82091860 4.79122179 0.76116898 11.61376487 2.08525810 0.73029274 5.80343314 3.40395779 2.44986280 16.60151481 5.65644543 6.51058210 7.80180404 6.12563702 6.51505045 9.73167213 10.16927730 0.76405498 7.83300060 7.52028715 0.76748529 9.81895482 8.80159363 6.53000537 13.63478500 10.26879391 0.81938678 13.72025839 8.97668799 6.52254037 11.73620489 6.10957750 6.47877878 5.80220304 10.21384304 0.76522659 11.81785707 7.51398474 0.73322732 5.83147278 8.83178711 2.67575451 7.79199444 0.68483247 2.67586287 9.76890747 4.81512477 4.59107708 7.79935423 2.09017952 4.59713568 9.72842784 3.45332779 2.71594241 13.62099134 4.66075093 4.66934270 13.62995377 3.34154178 2.69605269 11.59707136 0.74759072 2.64585999 5.82304802 4.78961625 4.62565184 11.62790247 2.08825959 4.56219463 5.80925892 3.40509072 2.67388510 7.81014244 6.11684605 2.67818908 9.72968757 10.17904850 4.58923372 7.81188437 7.51183972 4.59260051 9.78188664 8.80867091 2.70774803 13.57402694 10.33531648 4.59003804 13.66188403 8.92791837 2.67360195 11.73382828 6.11655453 2.64802589 5.80125939 10.21553788 4.59777356 11.75429793 7.49183295 4.56228528 5.82001217 8.83010300 4.59598821 16.68716928 7.99815657 2.67150778 15.02099657 5.59929547 0.84698903 14.94744346 2.30087926 2.56536610 4.51646683 5.85852197 0.64685124 4.48944403 2.34350047 2.79905663 14.92123490 0.51237937 1.09691836 15.22394504 8.27120025 2.56357554 4.49163728 0.44295870 0.64956765 4.54118748 7.74326800 6.57483581 14.98239742 5.78272130 4.70195923 14.97413576 2.31847529 6.39507382 4.51536514 5.86132893 4.48084201 4.49748079 2.34192289 6.58976499 14.95798904 0.47992633 4.54122846 15.07808537 8.04939123 6.39562809 4.49196905 0.44094524 4.48069105 4.52602798 7.74643823 0.08969038 15.02232746 1.63346498 7.15397559 4.43981532 6.51702727 1.40406414 4.40472384 1.68832091 2.02278176 15.04140721 1.14634846 0.34129080 15.66580061 7.85442274 7.15327426 4.40749681 1.09579795 1.41051287 4.45356390 7.09116471 7.15213898 15.74671124 5.58215352 3.93357253 15.03727651 1.65813112 3.32431094 4.43254315 6.51268272 5.23841125 4.41358345 1.68681898 5.83127234 15.05017615 1.14315472 3.32109259 4.40924811 1.09818876 5.24066742 4.44444824 7.09212923 3.28523496 19.12873729 7.12865502 3.66618957 17.38131914 6.65252184 6.07566125 17.20123745 7.75782765 2.44081222 17.28104968 4.22521749 4.05962439 17.32461657 9.34202189 0.98469502 16.94258831 6.22046955 3.27001957 20.11238891 7.24572094 4.70319345 17.63643932 5.65898016 -------------------------------------------------------------------------------------------------------- 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 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. 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 2351 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 : 1696 total energy-change (2. order) : 0.2101751E+04 (-0.1160461E+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 = 23480.81124764 -Hartree energ DENC = -37656.43672392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.44080047 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01920600 eigenvalues EBANDS = -533.13224114 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.75122994 eV energy without entropy = 2101.77043594 energy(sigma->0) = 2101.75763194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2239951E+04 (-0.2152023E+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 = 23480.81124764 -Hartree energ DENC = -37656.43672392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.44080047 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00549558 eigenvalues EBANDS = -2773.10813283 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.19996017 eV energy without entropy = -138.20545575 energy(sigma->0) = -138.20179203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3241980E+03 (-0.3210075E+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 = 23480.81124764 -Hartree energ DENC = -37656.43672392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.44080047 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00326091 eigenvalues EBANDS = -3097.30386340 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.39792540 eV energy without entropy = -462.40118632 energy(sigma->0) = -462.39901237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1241783E+02 (-0.1235792E+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 = 23480.81124764 -Hartree energ DENC = -37656.43672392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.44080047 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00340893 eigenvalues EBANDS = -3109.72183823 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.81575222 eV energy without entropy = -474.81916114 energy(sigma->0) = -474.81688853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4629947E+00 (-0.4624916E+00) number of electron 326.0000024 magnetization augmentation part 11.8172453 magnetization Broyden mixing: rms(total) = 0.42188E+01 rms(broyden)= 0.42146E+01 rms(prec ) = 0.43726E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -37656.43672392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.44080047 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00341576 eigenvalues EBANDS = -3110.18483974 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.27874689 eV energy without entropy = -475.28216265 energy(sigma->0) = -475.27988548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2926301E+02 (-0.1258319E+02) number of electron 326.0000015 magnetization augmentation part 9.4757449 magnetization Broyden mixing: rms(total) = 0.24865E+01 rms(broyden)= 0.24856E+01 rms(prec ) = 0.25131E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0719 1.0719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -38048.73961785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.29907377 PAW double counting = 19920.33031034 -19250.87560144 entropy T*S EENTRO = 0.00378302 eigenvalues EBANDS = -2707.72680932 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01573963 eV energy without entropy = -446.01952266 energy(sigma->0) = -446.01700064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1625861E+00 (-0.1589090E+01) number of electron 326.0000015 magnetization augmentation part 8.9209522 magnetization Broyden mixing: rms(total) = 0.10513E+01 rms(broyden)= 0.10511E+01 rms(prec ) = 0.10763E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1977 1.1977 1.1977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -38117.25308601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.17612730 PAW double counting = 28316.50147177 -27647.07769021 entropy T*S EENTRO = 0.00326994 eigenvalues EBANDS = -2645.22154036 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.17832572 eV energy without entropy = -446.18159566 energy(sigma->0) = -446.17941570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5033748E+00 (-0.1831088E+00) number of electron 326.0000015 magnetization augmentation part 9.1465012 magnetization Broyden mixing: rms(total) = 0.44919E+00 rms(broyden)= 0.44915E+00 rms(prec ) = 0.46261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4755 1.0398 1.0398 2.3467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -38131.79216468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.08516640 PAW double counting = 31672.59939587 -31002.94449161 entropy T*S EENTRO = 0.00314663 eigenvalues EBANDS = -2632.31912539 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.67495095 eV energy without entropy = -445.67809758 energy(sigma->0) = -445.67599982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.5179455E-01 (-0.5157105E-01) number of electron 326.0000015 magnetization augmentation part 9.2027490 magnetization Broyden mixing: rms(total) = 0.83997E-01 rms(broyden)= 0.83965E-01 rms(prec ) = 0.89299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4372 2.5026 1.0931 1.0931 1.0602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -38179.05452816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25882941 PAW double counting = 34748.64517701 -34079.22212285 entropy T*S EENTRO = 0.00316748 eigenvalues EBANDS = -2588.94680114 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62315640 eV energy without entropy = -445.62632388 energy(sigma->0) = -445.62421222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.9199987E-02 (-0.1288433E-01) number of electron 326.0000015 magnetization augmentation part 9.1592385 magnetization Broyden mixing: rms(total) = 0.50420E-01 rms(broyden)= 0.50378E-01 rms(prec ) = 0.54072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4603 2.3889 1.7601 0.9955 1.0785 1.0785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -38189.82289754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00290289 PAW double counting = 35125.22230334 -34455.75645365 entropy T*S EENTRO = 0.00316002 eigenvalues EBANDS = -2578.97449329 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.63235638 eV energy without entropy = -445.63551641 energy(sigma->0) = -445.63340973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4272746E-02 (-0.2069457E-02) number of electron 326.0000015 magnetization augmentation part 9.1745472 magnetization Broyden mixing: rms(total) = 0.18363E-01 rms(broyden)= 0.18346E-01 rms(prec ) = 0.22101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4500 2.5323 1.9696 1.1223 0.9789 1.0484 1.0484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -38188.59456575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85971385 PAW double counting = 34970.23818073 -34300.64816746 entropy T*S EENTRO = 0.00314745 eigenvalues EBANDS = -2580.18805980 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.63662913 eV energy without entropy = -445.63977658 energy(sigma->0) = -445.63767828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2429308E-02 (-0.5829189E-03) number of electron 326.0000015 magnetization augmentation part 9.1771170 magnetization Broyden mixing: rms(total) = 0.11338E-01 rms(broyden)= 0.11333E-01 rms(prec ) = 0.14537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4978 2.7840 2.4411 0.9496 1.1079 1.1079 1.0471 1.0471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -38191.38814986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03513212 PAW double counting = 34978.30835015 -34308.72000104 entropy T*S EENTRO = 0.00314631 eigenvalues EBANDS = -2577.57065796 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.63905844 eV energy without entropy = -445.64220475 energy(sigma->0) = -445.64010721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2422424E-02 (-0.3323630E-03) number of electron 326.0000015 magnetization augmentation part 9.1705205 magnetization Broyden mixing: rms(total) = 0.67725E-02 rms(broyden)= 0.67649E-02 rms(prec ) = 0.91040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4118 2.6936 2.3146 1.0560 1.0560 1.0921 1.0921 0.9950 0.9950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -38193.36134343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14084148 PAW double counting = 34963.91367590 -34294.31982505 entropy T*S EENTRO = 0.00314263 eigenvalues EBANDS = -2575.71109423 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64148086 eV energy without entropy = -445.64462350 energy(sigma->0) = -445.64252841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.8751678E-03 (-0.5268018E-04) number of electron 326.0000015 magnetization augmentation part 9.1731020 magnetization Broyden mixing: rms(total) = 0.48228E-02 rms(broyden)= 0.48205E-02 rms(prec ) = 0.72567E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4098 2.7812 2.1531 1.7298 1.0256 1.0256 1.1221 1.1221 0.9676 0.7612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -38193.19883857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13220951 PAW double counting = 34956.74734035 -34287.15528695 entropy T*S EENTRO = 0.00314267 eigenvalues EBANDS = -2575.86404489 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64235603 eV energy without entropy = -445.64549870 energy(sigma->0) = -445.64340359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.2048821E-02 (-0.4690745E-04) number of electron 326.0000015 magnetization augmentation part 9.1732008 magnetization Broyden mixing: rms(total) = 0.29411E-02 rms(broyden)= 0.29384E-02 rms(prec ) = 0.48118E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5040 3.4167 2.3501 2.3501 0.9968 0.9968 1.0647 1.0647 1.1512 0.8615 0.7880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -38193.63568482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15961094 PAW double counting = 34947.27015722 -34277.68937513 entropy T*S EENTRO = 0.00314247 eigenvalues EBANDS = -2575.44537738 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64440485 eV energy without entropy = -445.64754732 energy(sigma->0) = -445.64545234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2317864E-02 (-0.4029041E-04) number of electron 326.0000015 magnetization augmentation part 9.1738616 magnetization Broyden mixing: rms(total) = 0.26562E-02 rms(broyden)= 0.26549E-02 rms(prec ) = 0.33807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5491 3.9293 2.6191 2.3439 1.0111 1.0111 1.0693 1.0693 1.1181 1.1181 0.8293 0.9214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -38193.76098833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16737232 PAW double counting = 34935.74879254 -34266.16816134 entropy T*S EENTRO = 0.00314129 eigenvalues EBANDS = -2575.33000104 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64672272 eV energy without entropy = -445.64986400 energy(sigma->0) = -445.64776981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1087253E-02 (-0.2888389E-04) number of electron 326.0000015 magnetization augmentation part 9.1754372 magnetization Broyden mixing: rms(total) = 0.19828E-02 rms(broyden)= 0.19808E-02 rms(prec ) = 0.23501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5738 4.3815 2.5859 2.4022 1.3487 1.3487 1.0053 1.0053 0.9976 0.9744 0.9744 0.9306 0.9306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -38193.52157890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16172544 PAW double counting = 34940.24028491 -34270.65698541 entropy T*S EENTRO = 0.00314111 eigenvalues EBANDS = -2575.56751897 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64780997 eV energy without entropy = -445.65095108 energy(sigma->0) = -445.64885700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.5105849E-03 (-0.1158947E-04) number of electron 326.0000015 magnetization augmentation part 9.1748110 magnetization Broyden mixing: rms(total) = 0.18020E-02 rms(broyden)= 0.18005E-02 rms(prec ) = 0.20045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6600 5.3845 2.7859 2.2532 2.2532 1.0063 1.0063 1.0131 1.0131 1.0399 1.0399 1.0630 0.8605 0.8605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -38193.37029562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16507034 PAW double counting = 34951.50020773 -34281.91779430 entropy T*S EENTRO = 0.00314124 eigenvalues EBANDS = -2575.72177180 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64832055 eV energy without entropy = -445.65146180 energy(sigma->0) = -445.64936763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.2248631E-03 (-0.3937025E-05) number of electron 326.0000015 magnetization augmentation part 9.1744819 magnetization Broyden mixing: rms(total) = 0.12554E-02 rms(broyden)= 0.12551E-02 rms(prec ) = 0.13791E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7282 6.4469 3.0014 2.3787 2.3787 1.0864 1.0864 0.9698 0.9698 1.0081 1.0081 1.0290 1.0290 0.9015 0.9015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -38193.18915357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16186459 PAW double counting = 34954.30678672 -34284.72423194 entropy T*S EENTRO = 0.00314141 eigenvalues EBANDS = -2575.90007447 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64854542 eV energy without entropy = -445.65168682 energy(sigma->0) = -445.64959255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.9812916E-04 (-0.4238249E-05) number of electron 326.0000015 magnetization augmentation part 9.1745720 magnetization Broyden mixing: rms(total) = 0.59853E-03 rms(broyden)= 0.59724E-03 rms(prec ) = 0.68064E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6826 6.5932 3.0154 2.3742 2.3742 1.0713 1.0713 1.0011 1.0011 1.0940 1.0940 0.9966 0.9966 0.9142 0.9142 0.7274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -38193.02649827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15892297 PAW double counting = 34954.03419322 -34284.45088308 entropy T*S EENTRO = 0.00314156 eigenvalues EBANDS = -2576.06064179 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64864355 eV energy without entropy = -445.65178510 energy(sigma->0) = -445.64969073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.3698022E-04 (-0.5579018E-06) number of electron 326.0000015 magnetization augmentation part 9.1744450 magnetization Broyden mixing: rms(total) = 0.44998E-03 rms(broyden)= 0.44987E-03 rms(prec ) = 0.52251E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6988 6.9712 3.1125 2.4737 2.2815 1.3576 1.3576 1.0423 1.0423 0.9282 0.9282 1.0193 1.0193 0.9239 0.9239 0.8998 0.8998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -38192.96797671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15909257 PAW double counting = 34952.99783732 -34283.41469501 entropy T*S EENTRO = 0.00314153 eigenvalues EBANDS = -2576.11920207 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64868053 eV energy without entropy = -445.65182206 energy(sigma->0) = -445.64972770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.4099733E-04 (-0.3160611E-06) number of electron 326.0000015 magnetization augmentation part 9.1744295 magnetization Broyden mixing: rms(total) = 0.29030E-03 rms(broyden)= 0.29022E-03 rms(prec ) = 0.34626E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7385 7.4178 3.1796 2.5267 2.3839 1.9881 1.0589 1.0589 0.9876 0.9876 1.1751 1.1751 1.0397 1.0397 0.9418 0.9418 0.8264 0.8264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -38192.87292817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15855637 PAW double counting = 34952.00554576 -34282.42228067 entropy T*S EENTRO = 0.00314150 eigenvalues EBANDS = -2576.21387816 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64872152 eV energy without entropy = -445.65186303 energy(sigma->0) = -445.64976869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.3112100E-04 (-0.2394688E-06) number of electron 326.0000015 magnetization augmentation part 9.1743946 magnetization Broyden mixing: rms(total) = 0.16738E-03 rms(broyden)= 0.16726E-03 rms(prec ) = 0.20289E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7743 7.6751 3.7110 2.6832 2.2843 2.2843 1.0713 1.0713 1.2991 1.2991 0.9665 0.9665 1.0283 1.0283 1.0422 0.9429 0.9429 0.8202 0.8202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -38192.78358994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15846395 PAW double counting = 34950.88781005 -34281.30475740 entropy T*S EENTRO = 0.00314146 eigenvalues EBANDS = -2576.30294261 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64875264 eV energy without entropy = -445.65189411 energy(sigma->0) = -445.64979980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.1733548E-04 (-0.2537315E-06) number of electron 326.0000015 magnetization augmentation part 9.1743965 magnetization Broyden mixing: rms(total) = 0.13831E-03 rms(broyden)= 0.13812E-03 rms(prec ) = 0.15487E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7774 7.8287 4.0944 2.8512 2.3468 2.3468 1.0845 1.0845 1.1915 1.1915 1.1509 1.1509 0.9941 0.9941 0.9722 0.9722 0.9156 0.9156 0.8424 0.8424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -38192.70879903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15775260 PAW double counting = 34950.54860030 -34280.96567777 entropy T*S EENTRO = 0.00314145 eigenvalues EBANDS = -2576.37690937 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64876998 eV energy without entropy = -445.65191142 energy(sigma->0) = -445.64981713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.6776500E-05 (-0.8555732E-07) number of electron 326.0000015 magnetization augmentation part 9.1743965 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23480.81124764 -Hartree energ DENC = -38192.67510988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15754443 PAW double counting = 34950.42098232 -34280.83786096 entropy T*S EENTRO = 0.00314144 eigenvalues EBANDS = -2576.41059596 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64877676 eV energy without entropy = -445.65191819 energy(sigma->0) = -445.64982390 -------------------------------------------------------------------------------------------------------- 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 -89.2916 2 -89.3270 3 -89.2860 4 -89.3107 5 -89.6269 6 -89.5781 7 -89.2108 8 -89.6443 9 -89.2034 10 -89.6369 11 -91.4552 12 -89.2487 13 -89.2969 14 -89.2689 15 -89.3539 16 -89.5947 17 -89.5777 18 -89.3338 19 -89.6410 20 -89.3519 21 -89.6507 22 -89.2831 23 -89.3545 24 -89.2935 25 -89.3146 26 -89.8091 27 -89.5837 28 -89.1719 29 -89.6467 30 -89.2048 31 -89.6396 32 -89.2611 33 -89.3054 34 -89.2628 35 -89.3511 36 -89.5136 37 -89.8257 38 -89.3632 39 -89.6330 40 -89.3805 41 -89.6475 42 -91.3818 43 -76.9786 44 -76.4949 45 -76.4584 46 -76.4591 47 -76.4576 48 -76.3686 49 -76.4584 50 -76.4641 51 -76.4832 52 -76.4561 53 -76.4510 54 -76.4600 55 -76.4897 56 -76.9505 57 -76.4661 58 -76.4550 59 -39.6925 60 -39.7641 61 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2.00000 86 -5.8958 2.00000 87 -5.8751 2.00000 88 -5.7690 2.00000 89 -5.7020 2.00000 90 -5.6251 2.00000 91 -5.4646 2.00000 92 -5.3655 2.00000 93 -5.3340 2.00000 94 -5.2177 2.00000 95 -5.1977 2.00000 96 -5.1420 2.00000 97 -5.1011 2.00000 98 -5.0503 2.00000 99 -4.9702 2.00000 100 -4.8355 2.00000 101 -4.7900 2.00000 102 -4.7273 2.00000 103 -4.6040 2.00000 104 -4.5349 2.00000 105 -4.4906 2.00000 106 -4.4805 2.00000 107 -4.4623 2.00000 108 -4.3685 2.00000 109 -4.3110 2.00000 110 -4.2646 2.00000 111 -4.2238 2.00000 112 -4.1932 2.00000 113 -4.1561 2.00000 114 -4.1515 2.00000 115 -4.1400 2.00000 116 -4.0721 2.00000 117 -4.0421 2.00000 118 -4.0222 2.00000 119 -3.9650 2.00000 120 -3.8842 2.00000 121 -3.8632 2.00000 122 -3.7226 2.00000 123 -3.6601 2.00000 124 -3.6076 2.00000 125 -3.5843 2.00000 126 -3.3826 2.00000 127 -3.3168 2.00000 128 -3.2506 2.00000 129 -3.2458 2.00000 130 -3.2087 2.00000 131 -3.1789 2.00000 132 -3.1629 2.00000 133 -3.1252 2.00000 134 -3.0901 2.00000 135 -3.0312 2.00000 136 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-.162E+02 -.121E-03 -.596E-03 0.289E-03 0.355E+02 -.805E+03 -.500E+02 -.362E+02 0.853E+03 0.555E+02 0.648E+00 -.489E+02 -.567E+01 0.773E-04 -.667E-03 -.794E-04 -.232E+03 -.822E+03 0.316E+03 0.263E+03 0.834E+03 -.344E+03 -.308E+02 -.112E+02 0.284E+02 0.149E-03 -.989E-03 0.128E-03 ----------------------------------------------------------------------------------------------- -.599E+02 0.434E+02 0.222E+02 -.568E-13 -.114E-12 -.568E-13 0.599E+02 -.434E+02 -.222E+02 0.150E-03 -.170E-02 0.723E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50837 7.79477 0.68529 -0.001118 0.012457 0.062946 6.51196 9.75550 4.81731 0.003002 -0.031273 -0.070729 0.76136 7.79123 2.08844 -0.004758 -0.016629 -0.049987 0.76133 9.71667 3.45110 -0.023236 -0.013397 0.066160 6.56239 13.67099 4.73810 0.005102 -0.008235 -0.052314 0.77881 13.60460 3.32704 0.105480 0.012191 0.065133 6.52320 11.62863 0.69661 -0.007687 0.024546 0.008106 6.47842 5.82092 4.79122 0.004369 -0.015676 -0.017446 0.76117 11.61376 2.08526 0.004667 -0.021861 -0.119925 0.73029 5.80343 3.40396 -0.001376 -0.001369 0.011841 2.44986 16.60151 5.65645 -0.330113 0.110455 -0.155377 6.51058 7.80180 6.12564 0.004868 -0.019368 0.064750 6.51505 9.73167 10.16928 -0.003471 -0.021056 -0.101068 0.76405 7.83300 7.52029 -0.002764 -0.033913 -0.084109 0.76749 9.81895 8.80159 -0.009659 -0.076791 0.127799 6.53001 13.63478 10.26879 -0.066592 -0.019736 0.032440 0.81939 13.72026 8.97669 0.098230 0.176364 -0.175988 6.52254 11.73620 6.10958 -0.021426 0.028677 0.100400 6.47878 5.80220 10.21384 0.004007 0.004603 -0.011461 0.76523 11.81786 7.51398 -0.018562 -0.067044 -0.064343 0.73323 5.83147 8.83179 0.002782 -0.009935 0.023927 2.67575 7.79199 0.68483 0.006971 -0.011157 0.072262 2.67586 9.76891 4.81512 0.011813 -0.078892 -0.149180 4.59108 7.79935 2.09018 0.006580 -0.010759 -0.052197 4.59714 9.72843 3.45333 0.029841 -0.016060 0.071012 2.71594 13.62099 4.66075 -0.042283 -0.041094 -0.031223 4.66934 13.62995 3.34154 -0.138732 0.069150 0.110751 2.69605 11.59707 0.74759 0.020081 0.010311 0.065564 2.64586 5.82305 4.78962 -0.003009 -0.021136 -0.025137 4.62565 11.62790 2.08826 0.001179 0.015689 -0.028307 4.56219 5.80926 3.40509 0.002379 0.004726 0.005630 2.67389 7.81014 6.11685 0.001558 -0.063060 0.087840 2.67819 9.72969 10.17905 0.008899 -0.006559 -0.104154 4.58923 7.81188 7.51184 0.007430 -0.012411 -0.071470 4.59260 9.78189 8.80867 0.020079 -0.020186 0.124044 2.70775 13.57403 10.33532 0.082843 0.039147 -0.042138 4.59004 13.66188 8.92792 0.054275 -0.302045 0.227954 2.67360 11.73383 6.11655 0.020263 0.175429 0.065761 2.64803 5.80126 10.21554 0.001900 -0.016068 -0.016375 4.59777 11.75430 7.49183 0.016430 0.057309 -0.049784 4.56229 5.82001 8.83010 0.002454 -0.014409 0.023843 4.59599 16.68717 7.99816 -0.102344 -0.259127 -0.048296 2.67151 15.02100 5.59930 0.021080 -0.140010 -0.141182 0.84699 14.94744 2.30088 -0.046705 -0.038705 -0.030087 2.56537 4.51647 5.85852 0.009828 0.019437 0.026984 0.64685 4.48944 2.34350 0.017135 0.019738 -0.017115 2.79906 14.92123 0.51238 -0.006173 0.010380 0.075441 1.09692 15.22395 8.27120 0.009622 -0.488411 0.234813 2.56358 4.49164 0.44296 0.015450 0.007004 0.017515 0.64957 4.54119 7.74327 0.014730 0.024991 -0.018219 6.57484 14.98240 5.78272 0.093496 0.104086 -0.029456 4.70196 14.97414 2.31848 0.007694 -0.054276 -0.018657 6.39507 4.51537 5.86133 0.015595 0.009769 0.019566 4.48084 4.49748 2.34192 0.017506 0.019420 -0.015123 6.58976 14.95799 0.47993 0.007998 0.039098 0.019191 4.54123 15.07809 8.04939 -0.058288 0.443856 -0.099950 6.39563 4.49197 0.44095 0.021813 0.017803 0.011940 4.48069 4.52603 7.74644 0.018495 0.013130 -0.019851 0.08969 15.02233 1.63346 0.007837 0.037902 0.038576 7.15398 4.43982 6.51703 -0.011782 0.002195 -0.013788 1.40406 4.40472 1.68832 -0.012891 0.008942 0.018307 2.02278 15.04141 1.14635 0.026884 -0.016805 -0.012445 0.34129 15.66580 7.85442 -0.225840 0.173842 -0.121651 7.15327 4.40750 1.09580 -0.016099 0.005663 -0.016044 1.41051 4.45356 7.09116 -0.011636 0.010648 0.015256 7.15214 15.74671 5.58215 -0.178023 -0.089588 0.000446 3.93357 15.03728 1.65813 0.031434 -0.001068 0.043947 3.32431 4.43254 6.51268 -0.011261 0.012333 -0.013620 5.23841 4.41358 1.68682 -0.017655 0.005195 0.018647 5.83127 15.05018 1.14315 0.009820 -0.018057 -0.016068 3.32109 4.40925 1.09819 -0.014553 0.005601 -0.016938 5.24067 4.44445 7.09213 -0.014045 0.003063 0.017434 3.28523 19.12874 7.12866 0.040818 1.421635 0.059599 3.66619 17.38132 6.65252 -0.049535 0.090592 0.374657 6.07566 17.20124 7.75783 0.311559 -0.018331 0.227912 2.44081 17.28105 4.22522 0.184582 0.007444 -0.104034 4.05962 17.32462 9.34202 -0.166835 0.046516 0.122621 0.98470 16.94259 6.22047 0.062503 0.079836 0.064409 3.27002 20.11239 7.24572 -0.033428 -1.478904 -0.132196 4.70319 17.63644 5.65898 0.178520 0.192228 -0.467995 ----------------------------------------------------------------------------------- total drift: 0.054651 0.016945 0.061933 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.6487767559 eV energy without entropy= -445.6519181935 energy(sigma->0) = -445.64982390 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.705 2 0.722 0.932 0.062 1.716 3 0.723 0.927 0.057 1.707 4 0.722 0.936 0.063 1.720 5 0.705 0.926 0.156 1.786 6 0.707 0.933 0.150 1.791 7 0.724 0.943 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 0.962 0.493 2.086 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 0.924 0.061 1.707 16 0.709 0.927 0.149 1.785 17 0.707 0.924 0.152 1.783 18 0.723 0.929 0.057 1.709 19 0.706 0.917 0.148 1.770 20 0.724 0.921 0.056 1.701 21 0.706 0.914 0.147 1.767 22 0.723 0.927 0.057 1.708 23 0.722 0.932 0.062 1.716 24 0.723 0.925 0.057 1.705 25 0.722 0.934 0.062 1.718 26 0.708 0.909 0.149 1.766 27 0.708 0.927 0.150 1.784 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 1.729 31 0.706 0.916 0.147 1.769 32 0.724 0.929 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 0.938 0.151 1.798 37 0.705 0.914 0.157 1.776 38 0.722 0.929 0.058 1.709 39 0.706 0.918 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 0.959 0.494 2.081 43 1.237 2.973 0.006 4.216 44 1.248 2.930 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 2.930 0.011 4.190 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 4.191 52 1.248 2.930 0.009 4.187 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 2.975 0.005 4.216 57 1.247 2.930 0.009 4.186 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 0.137 0.006 0.000 0.144 63 0.153 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 0.130 0.006 0.000 0.137 74 0.998 2.049 0.020 3.068 75 1.474 3.755 0.006 5.235 76 1.475 3.750 0.006 5.231 77 1.476 3.749 0.006 5.231 78 1.473 3.755 0.005 5.234 79 1.473 3.728 0.007 5.208 80 1.494 3.640 0.010 5.143 -------------------------------------------------- tot 61.80 110.50 5.01 177.31 total amount of memory used by VASP MPI-rank0 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. 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): 713.175 User time (sec): 711.543 System time (sec): 1.632 Elapsed time (sec): 713.269 Maximum memory used (kb): 1576092. Average memory used (kb): N/A Minor page faults: 165709 Major page faults: 0 Voluntary context switches: 7635