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 21:50:40 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.38 19 2.38 24 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.33 2 2.36 23 2.36 3 2.36 5 0.858 0.541 0.438- 51 1.65 6 2.36 18 2.37 27 2.37 6 0.104 0.538 0.307- 44 1.68 9 2.35 5 2.36 26 2.38 7 0.852 0.459 0.065- 13 2.34 30 2.36 16 2.36 9 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.345 0.662 0.517- 76 1.61 43 1.67 78 1.67 74 1.74 80 1.86 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.38 8 2.39 13 0.851 0.384 0.939- 7 2.34 1 2.36 15 2.36 35 2.36 14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.38 21 2.39 15 0.100 0.388 0.811- 14 2.36 13 2.36 33 2.36 20 2.38 16 0.850 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36 17 0.105 0.543 0.828- 48 1.66 36 2.34 16 2.35 20 2.40 18 0.851 0.464 0.563- 2 2.37 5 2.37 20 2.38 40 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.100 0.467 0.694- 38 2.38 18 2.38 15 2.38 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.349 0.307 0.063- 33 2.36 3 2.38 39 2.38 24 2.38 23 0.349 0.387 0.445- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.384 0.319- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.358 0.542 0.434- 43 1.64 27 2.37 6 2.38 38 2.40 27 0.610 0.538 0.307- 52 1.68 30 2.36 26 2.37 5 2.37 28 0.352 0.458 0.068- 36 2.33 33 2.34 30 2.36 9 2.36 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.604 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.309 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37 36 0.352 0.536 0.954- 47 1.68 28 2.33 17 2.34 37 2.35 37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.465 0.563- 23 2.37 40 2.37 20 2.38 26 2.40 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.596 0.660 0.745- 77 1.60 75 1.60 56 1.64 74 1.71 43 0.368 0.596 0.515- 26 1.64 11 1.67 44 0.111 0.590 0.211- 59 1.01 6 1.68 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.365 0.589 0.048- 62 1.01 36 1.68 48 0.144 0.601 0.764- 63 0.97 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.863 0.592 0.533- 66 0.98 5 1.65 52 0.615 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.177 0.216- 69 1.00 31 1.69 55 0.860 0.590 0.045- 70 1.01 16 1.68 56 0.597 0.595 0.745- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.150- 44 1.01 60 0.933 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 0.053 0.620 0.721- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.936 0.623 0.515- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.761 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 0.432 0.755 0.661- 79 0.97 74 0.443 0.687 0.649- 42 1.71 11 1.74 75 0.791 0.679 0.715- 42 1.60 76 0.302 0.681 0.378- 11 1.61 77 0.545 0.681 0.879- 42 1.60 78 0.139 0.667 0.564- 11 1.67 79 0.429 0.794 0.665- 73 0.97 80 0.571 0.686 0.489- 11 1.86 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) 0.849244280 0.307532860 0.063076490 0.849646420 0.385244960 0.444915290 0.099326980 0.307396740 0.193166040 0.099684460 0.383598450 0.318362660 0.857950870 0.540735470 0.438183310 0.104420900 0.538192630 0.307444460 0.852289890 0.459014450 0.064800770 0.845395440 0.229661460 0.442268190 0.100618320 0.458971390 0.194409480 0.095294320 0.228920430 0.313982760 0.345397040 0.661871190 0.517226470 0.849446300 0.307902190 0.564851570 0.850538770 0.384123720 0.938924840 0.099695250 0.309069220 0.694161610 0.100230820 0.387637470 0.811471210 0.850363630 0.537931800 0.948847530 0.104566010 0.542505710 0.827652740 0.851014380 0.463885710 0.563007580 0.845438080 0.228893140 0.942666990 0.100086690 0.466859220 0.693695290 0.095678600 0.230075740 0.814759950 0.349022400 0.307416560 0.062933990 0.349264950 0.386500730 0.445257860 0.598857620 0.307725130 0.193263260 0.599453590 0.384005290 0.318538160 0.357883880 0.541706140 0.433525360 0.609822840 0.538286310 0.307148200 0.351689840 0.458100910 0.068079420 0.345294800 0.229886050 0.442105270 0.603670530 0.459071290 0.193372930 0.595340930 0.229153030 0.313991630 0.348919610 0.308556890 0.563897350 0.349437570 0.384017480 0.939564530 0.598753730 0.308241930 0.693541130 0.599524820 0.386229700 0.812347950 0.351584620 0.536162820 0.953520030 0.598103430 0.539655510 0.824456040 0.349259550 0.465129900 0.563185710 0.345495890 0.228851130 0.942813550 0.599724960 0.464485290 0.692219550 0.595317940 0.229564870 0.814617880 0.595992560 0.659924100 0.744602740 0.368325740 0.596487820 0.514542820 0.110651750 0.589872660 0.210845830 0.334604020 0.178448510 0.540835260 0.084298160 0.177180130 0.216099580 0.365126280 0.588628960 0.047829800 0.144310720 0.601082360 0.764332800 0.334334060 0.177251850 0.041021840 0.084560320 0.179234310 0.714357150 0.863168790 0.591796290 0.533298800 0.615118310 0.590742360 0.212475280 0.834352540 0.178234380 0.541014110 0.584550830 0.177465370 0.215935180 0.860482810 0.590030950 0.044673590 0.596916350 0.595252250 0.745298140 0.834443930 0.177263060 0.040842950 0.584587710 0.178595230 0.714618630 0.010820830 0.593053740 0.150227330 0.933451230 0.175102770 0.601323020 0.183144860 0.173714040 0.155799670 0.263558290 0.594094810 0.105636400 0.052658430 0.619623800 0.720748370 0.933364270 0.173810200 0.101079340 0.183929920 0.175655690 0.654386010 0.936088990 0.622646060 0.515246400 0.513451310 0.594092320 0.153060140 0.433753480 0.174864040 0.600927210 0.683449420 0.174026320 0.155655550 0.760777660 0.594389980 0.105047240 0.433270820 0.173871260 0.101269990 0.683814050 0.175254410 0.654424500 0.431774860 0.755476250 0.661005720 0.442708620 0.687405340 0.649374000 0.790904530 0.678918410 0.714555490 0.302295780 0.680894620 0.378388870 0.545237250 0.680546880 0.879138170 0.138599640 0.666968410 0.564102040 0.429442630 0.793931650 0.664836370 0.570969970 0.685831830 0.489139930 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) 0.84924428 0.30753286 0.06307649 0.84964642 0.38524496 0.44491529 0.09932698 0.30739674 0.19316604 0.09968446 0.38359845 0.31836266 0.85795087 0.54073547 0.43818331 0.10442090 0.53819263 0.30744446 0.85228989 0.45901445 0.06480077 0.84539544 0.22966146 0.44226819 0.10061832 0.45897139 0.19440948 0.09529432 0.22892043 0.31398276 0.34539704 0.66187119 0.51722647 0.84944630 0.30790219 0.56485157 0.85053877 0.38412372 0.93892484 0.09969525 0.30906922 0.69416161 0.10023082 0.38763747 0.81147121 0.85036363 0.53793180 0.94884753 0.10456601 0.54250571 0.82765274 0.85101438 0.46388571 0.56300758 0.84543808 0.22889314 0.94266699 0.10008669 0.46685922 0.69369529 0.09567860 0.23007574 0.81475995 0.34902240 0.30741656 0.06293399 0.34926495 0.38650073 0.44525786 0.59885762 0.30772513 0.19326326 0.59945359 0.38400529 0.31853816 0.35788388 0.54170614 0.43352536 0.60982284 0.53828631 0.30714820 0.35168984 0.45810091 0.06807942 0.34529480 0.22988605 0.44210527 0.60367053 0.45907129 0.19337293 0.59534093 0.22915303 0.31399163 0.34891961 0.30855689 0.56389735 0.34943757 0.38401748 0.93956453 0.59875373 0.30824193 0.69354113 0.59952482 0.38622970 0.81234795 0.35158462 0.53616282 0.95352003 0.59810343 0.53965551 0.82445604 0.34925955 0.46512990 0.56318571 0.34549589 0.22885113 0.94281355 0.59972496 0.46448529 0.69221955 0.59531794 0.22956487 0.81461788 0.59599256 0.65992410 0.74460274 0.36832574 0.59648782 0.51454282 0.11065175 0.58987266 0.21084583 0.33460402 0.17844851 0.54083526 0.08429816 0.17718013 0.21609958 0.36512628 0.58862896 0.04782980 0.14431072 0.60108236 0.76433280 0.33433406 0.17725185 0.04102184 0.08456032 0.17923431 0.71435715 0.86316879 0.59179629 0.53329880 0.61511831 0.59074236 0.21247528 0.83435254 0.17823438 0.54101411 0.58455083 0.17746537 0.21593518 0.86048281 0.59003095 0.04467359 0.59691635 0.59525225 0.74529814 0.83444393 0.17726306 0.04084295 0.58458771 0.17859523 0.71461863 0.01082083 0.59305374 0.15022733 0.93345123 0.17510277 0.60132302 0.18314486 0.17371404 0.15579967 0.26355829 0.59409481 0.10563640 0.05265843 0.61962380 0.72074837 0.93336427 0.17381020 0.10107934 0.18392992 0.17565569 0.65438601 0.93608899 0.62264606 0.51524640 0.51345131 0.59409232 0.15306014 0.43375348 0.17486404 0.60092721 0.68344942 0.17402632 0.15565555 0.76077766 0.59438998 0.10504724 0.43327082 0.17387126 0.10126999 0.68381405 0.17525441 0.65442450 0.43177486 0.75547625 0.66100572 0.44270862 0.68740534 0.64937400 0.79090453 0.67891841 0.71455549 0.30229578 0.68089462 0.37838887 0.54523725 0.68054688 0.87913817 0.13859964 0.66696841 0.56410204 0.42944263 0.79393165 0.66483637 0.57096997 0.68583183 0.48913993 position of ions in cartesian coordinates (Angst): 6.50784384 7.78863872 0.68357632 6.51092548 9.75679091 4.82166268 0.76115258 7.78519132 2.09339060 0.76389199 9.71509106 3.45017892 6.57456331 13.69477466 4.74870646 0.80018780 13.63037419 3.33185555 6.53118266 11.62509176 0.70226279 6.47834980 5.81645207 4.79297536 0.77104825 11.62400122 2.10686608 0.73024990 5.79768459 3.40271281 2.64681206 16.76268213 5.60531773 6.50939194 7.79799244 6.12144333 6.51776365 9.72839416 10.17537261 0.76397467 7.82754888 7.52280985 0.76807880 9.81738409 8.79412449 6.51642153 13.62376835 10.28290738 0.80129979 13.73960811 8.96948793 6.52140830 11.74846227 6.10145953 6.47867655 5.79699344 10.21592726 0.76697431 11.82376998 7.51775622 0.73319468 5.82694421 8.82976542 2.67459355 7.78569328 0.68203201 2.67645224 9.78859479 4.82537520 4.58910583 7.79350819 2.09444420 4.59367281 9.72539478 3.45208086 2.74249996 13.71935804 4.69822704 4.67313341 13.63274674 3.32864490 2.69503441 11.60195527 0.73779438 2.64602858 5.82214008 4.79120976 4.62598764 11.62653130 2.09563272 4.56215708 5.80357547 3.40280893 2.67380586 7.81457351 6.11110220 2.67777504 9.72570350 10.18230510 4.58830971 7.80659677 7.51608555 4.59421865 9.78173063 8.80362594 2.69422810 13.57896681 10.33354448 4.58332639 13.66742338 8.93484446 2.67641086 11.77997287 6.10338997 2.64756955 5.79592949 10.21751557 4.59575234 11.76364735 7.50176324 4.56198091 5.81400581 8.82822577 4.56715059 16.71336974 8.06945349 2.82251698 15.10676983 5.57623432 0.84793543 14.93923296 2.28499108 2.56410407 4.51942265 5.86117233 0.64598523 4.48729941 2.34192733 2.79799920 14.90773477 0.51834398 1.10586748 15.22313207 8.28327328 2.56203534 4.48911580 0.44456435 0.64799419 4.53932398 7.74167417 6.61454875 14.98795120 5.77949775 4.71371312 14.96125916 2.30264985 6.39372695 4.51399955 5.86311057 4.47947147 4.49452345 2.34014569 6.59396582 14.94324185 0.48413931 4.57422968 15.07547753 8.07698972 6.39442728 4.48939971 0.44262567 4.47975408 4.52313851 7.74450789 0.08292110 15.01979763 1.62805263 7.15313012 4.43468777 6.51669391 1.40345738 4.39951652 1.68844153 2.01967353 15.04616398 1.14480913 0.40352681 15.69271628 7.81093748 7.15246374 4.40195189 1.09542309 1.40947337 4.44869114 7.09175133 7.17334354 15.76925864 5.58385920 3.93462873 15.04610091 1.65875253 3.32389629 4.42864165 6.51240442 5.23734125 4.40742539 1.68687967 5.82991529 15.05363951 1.13842425 3.32019762 4.40349831 1.09748921 5.24013545 4.43852824 7.09216846 3.30873393 19.13334260 7.16349085 3.39252043 17.40936512 7.03743488 6.06078050 17.19442344 7.74382363 2.31652279 17.24447333 4.10069857 4.17820757 17.23566639 9.52744892 1.06210290 16.89177535 6.11332047 3.29086182 20.10727175 7.20500460 4.37539998 17.36951409 5.30093660 -------------------------------------------------------------------------------------------------------- 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 810220. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9205. 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 2357 Maximum index for augmentation-charges 4208 (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) : 0.2100253E+04 (-0.1160162E+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 = 23559.84204044 -Hartree energ DENC = -37738.43258184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.94445594 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01655438 eigenvalues EBANDS = -531.20462693 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.25319489 eV energy without entropy = 2100.23664051 energy(sigma->0) = 2100.24767676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2239969E+04 (-0.2151073E+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 = 23559.84204044 -Hartree energ DENC = -37738.43258184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.94445594 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03191450 eigenvalues EBANDS = -2771.12532000 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.71596705 eV energy without entropy = -139.68405256 energy(sigma->0) = -139.70532889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3253165E+03 (-0.3210187E+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 = 23559.84204044 -Hartree energ DENC = -37738.43258184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.94445594 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02598005 eigenvalues EBANDS = -3096.44777902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.03249163 eV energy without entropy = -465.00651158 energy(sigma->0) = -465.02383162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1280240E+02 (-0.1275559E+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 = 23559.84204044 -Hartree energ DENC = -37738.43258184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.94445594 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02516264 eigenvalues EBANDS = -3109.25099692 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.83489212 eV energy without entropy = -477.80972949 energy(sigma->0) = -477.82650458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4697094E+00 (-0.4694584E+00) number of electron 326.0000111 magnetization augmentation part 12.2164740 magnetization Broyden mixing: rms(total) = 0.42754E+01 rms(broyden)= 0.42720E+01 rms(prec ) = 0.44702E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -37738.43258184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.94445594 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02521180 eigenvalues EBANDS = -3109.72065716 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.30460152 eV energy without entropy = -478.27938972 energy(sigma->0) = -478.29619758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2987400E+02 (-0.1469606E+02) number of electron 326.0000114 magnetization augmentation part 9.3772146 magnetization Broyden mixing: rms(total) = 0.27031E+01 rms(broyden)= 0.27009E+01 rms(prec ) = 0.27566E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9015 0.9015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38147.18479971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36850206 PAW double counting = 19873.63300934 -19204.70628478 entropy T*S EENTRO = 0.04777766 eigenvalues EBANDS = -2691.31271880 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.43059960 eV energy without entropy = -448.47837725 energy(sigma->0) = -448.44652548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.2403540E+01 (-0.2466701E+01) number of electron 326.0000117 magnetization augmentation part 9.0081368 magnetization Broyden mixing: rms(total) = 0.12486E+01 rms(broyden)= 0.12476E+01 rms(prec ) = 0.12882E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0389 0.9290 1.1487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38191.65944209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.23942310 PAW double counting = 26779.69353338 -26110.66876169 entropy T*S EENTRO = -0.06858039 eigenvalues EBANDS = -2648.28714658 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.02705963 eV energy without entropy = -445.95847924 energy(sigma->0) = -446.00419950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7626501E+00 (-0.1584343E+01) number of electron 326.0000115 magnetization augmentation part 9.0003441 magnetization Broyden mixing: rms(total) = 0.85091E+00 rms(broyden)= 0.84907E+00 rms(prec ) = 0.91184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0620 1.3345 1.2700 0.5815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38198.14217788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.61241080 PAW double counting = 30827.25355619 -30157.77571701 entropy T*S EENTRO = 0.00366011 eigenvalues EBANDS = -2645.46535656 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.78970970 eV energy without entropy = -446.79336981 energy(sigma->0) = -446.79092973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) : 0.1287469E+01 (-0.2192096E+00) number of electron 326.0000114 magnetization augmentation part 9.3287984 magnetization Broyden mixing: rms(total) = 0.40384E+00 rms(broyden)= 0.40105E+00 rms(prec ) = 0.45068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1827 2.3046 0.9728 0.9728 0.4807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38215.19389138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.02172168 PAW double counting = 32733.99342424 -32064.31639887 entropy T*S EENTRO = -0.06821322 eigenvalues EBANDS = -2628.66279805 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50224095 eV energy without entropy = -445.43402772 energy(sigma->0) = -445.47950321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.1965758E+00 (-0.3055150E+00) number of electron 326.0000112 magnetization augmentation part 9.0842440 magnetization Broyden mixing: rms(total) = 0.44642E+00 rms(broyden)= 0.44301E+00 rms(prec ) = 0.50835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 2.3503 1.0660 1.0660 0.7961 0.3920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38250.02981790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08664067 PAW double counting = 34895.30741491 -34225.81604579 entropy T*S EENTRO = 0.02063500 eigenvalues EBANDS = -2596.99155827 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69881673 eV energy without entropy = -445.71945173 energy(sigma->0) = -445.70569507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.2674592E+00 (-0.2118740E+00) number of electron 326.0000115 magnetization augmentation part 9.2281804 magnetization Broyden mixing: rms(total) = 0.19480E+00 rms(broyden)= 0.19014E+00 rms(prec ) = 0.21276E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0706 2.3903 1.1396 0.9960 0.9960 0.5615 0.3398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38255.98897296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37475230 PAW double counting = 34909.90301856 -34240.35117975 entropy T*S EENTRO = -0.06688248 eigenvalues EBANDS = -2591.02600784 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43135752 eV energy without entropy = -445.36447504 energy(sigma->0) = -445.40906336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.9278246E-02 (-0.1625613E-01) number of electron 326.0000114 magnetization augmentation part 9.1508363 magnetization Broyden mixing: rms(total) = 0.10514E+00 rms(broyden)= 0.10399E+00 rms(prec ) = 0.11522E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0526 2.3742 1.4818 0.7866 0.7866 0.8652 0.7257 0.3486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38256.77580461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53910900 PAW double counting = 34898.28851784 -34228.73556162 entropy T*S EENTRO = -0.03019718 eigenvalues EBANDS = -2590.45061385 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44063577 eV energy without entropy = -445.41043859 energy(sigma->0) = -445.43057004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.6334458E-02 (-0.4107076E-02) number of electron 326.0000115 magnetization augmentation part 9.2167883 magnetization Broyden mixing: rms(total) = 0.13607E+00 rms(broyden)= 0.13521E+00 rms(prec ) = 0.15275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1978 2.6104 2.6104 0.9253 0.9253 0.8320 0.8320 0.5176 0.3294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38257.33439846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53332024 PAW double counting = 34789.96107255 -34120.36121096 entropy T*S EENTRO = -0.06281572 eigenvalues EBANDS = -2589.90685252 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44697023 eV energy without entropy = -445.38415450 energy(sigma->0) = -445.42603165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4042965E-02 (-0.3810613E-02) number of electron 326.0000114 magnetization augmentation part 9.1692397 magnetization Broyden mixing: rms(total) = 0.54414E-01 rms(broyden)= 0.53000E-01 rms(prec ) = 0.59184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1429 2.5630 2.5630 0.9002 0.9002 0.9073 0.9073 0.7382 0.4811 0.3257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38258.15728901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61769683 PAW double counting = 34589.90907087 -33920.27509975 entropy T*S EENTRO = -0.03765788 eigenvalues EBANDS = -2589.22356297 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44292726 eV energy without entropy = -445.40526938 energy(sigma->0) = -445.43037463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.9973135E-03 (-0.6383652E-03) number of electron 326.0000114 magnetization augmentation part 9.1924170 magnetization Broyden mixing: rms(total) = 0.17034E-01 rms(broyden)= 0.16742E-01 rms(prec ) = 0.20267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1802 2.7843 2.5738 1.0436 1.0436 0.9887 0.9887 0.7877 0.7877 0.4791 0.3254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38258.63357669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64607329 PAW double counting = 34594.20257312 -33924.55705648 entropy T*S EENTRO = -0.04832602 eigenvalues EBANDS = -2588.77752646 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44392457 eV energy without entropy = -445.39559855 energy(sigma->0) = -445.42781590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.3062943E-02 (-0.6188974E-03) number of electron 326.0000114 magnetization augmentation part 9.2009166 magnetization Broyden mixing: rms(total) = 0.47707E-01 rms(broyden)= 0.47577E-01 rms(prec ) = 0.54898E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1694 2.7740 2.4111 1.3883 0.9525 0.9525 0.9923 0.9923 0.7941 0.7941 0.4865 0.3258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38259.53315494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70112212 PAW double counting = 34593.91794979 -33924.27481153 entropy T*S EENTRO = -0.05371512 eigenvalues EBANDS = -2587.92829249 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44698752 eV energy without entropy = -445.39327240 energy(sigma->0) = -445.42908248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.1635429E-03 (-0.2363569E-03) number of electron 326.0000114 magnetization augmentation part 9.1783291 magnetization Broyden mixing: rms(total) = 0.21870E-01 rms(broyden)= 0.21183E-01 rms(prec ) = 0.24481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1655 2.8069 2.5686 1.3509 1.0028 1.0028 1.1286 1.1286 0.7588 0.7588 0.6620 0.4916 0.3259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38259.43148022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71353633 PAW double counting = 34604.77466849 -33935.14171508 entropy T*S EENTRO = -0.04243328 eigenvalues EBANDS = -2588.04331487 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44682397 eV energy without entropy = -445.40439069 energy(sigma->0) = -445.43267955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1601819E-02 (-0.9200866E-04) number of electron 326.0000114 magnetization augmentation part 9.1830422 magnetization Broyden mixing: rms(total) = 0.11201E-01 rms(broyden)= 0.11200E-01 rms(prec ) = 0.12940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1832 2.8972 2.2953 1.9267 1.1043 1.1043 0.8874 0.8874 0.9475 0.9475 0.7846 0.7846 0.4888 0.3259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38259.14960859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70197949 PAW double counting = 34585.98783023 -33916.35008815 entropy T*S EENTRO = -0.04448779 eigenvalues EBANDS = -2588.31796564 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44842579 eV energy without entropy = -445.40393800 energy(sigma->0) = -445.43359653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1293800E-02 (-0.3317871E-04) number of electron 326.0000114 magnetization augmentation part 9.1842060 magnetization Broyden mixing: rms(total) = 0.84652E-02 rms(broyden)= 0.84646E-02 rms(prec ) = 0.99894E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2128 3.2935 2.4702 1.9135 1.5038 0.9073 0.9073 0.9899 0.9899 0.8089 0.8089 0.7857 0.7857 0.4895 0.3259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38259.15674057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71104760 PAW double counting = 34588.82313936 -33919.18449002 entropy T*S EENTRO = -0.04466520 eigenvalues EBANDS = -2588.32192540 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44971959 eV energy without entropy = -445.40505439 energy(sigma->0) = -445.43483119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.1959967E-02 (-0.5521944E-04) number of electron 326.0000114 magnetization augmentation part 9.1911834 magnetization Broyden mixing: rms(total) = 0.14444E-01 rms(broyden)= 0.14313E-01 rms(prec ) = 0.16508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2307 3.2321 2.4744 2.4744 1.2132 1.2132 1.0224 1.0224 0.8774 0.8774 0.9466 0.8139 0.8139 0.3259 0.4897 0.6637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38259.00197375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70993712 PAW double counting = 34579.10684954 -33909.46467474 entropy T*S EENTRO = -0.04830088 eigenvalues EBANDS = -2588.47743150 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45167956 eV energy without entropy = -445.40337868 energy(sigma->0) = -445.43557927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.8617502E-03 (-0.1826425E-04) number of electron 326.0000114 magnetization augmentation part 9.1895684 magnetization Broyden mixing: rms(total) = 0.87753E-02 rms(broyden)= 0.87733E-02 rms(prec ) = 0.10007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3763 4.7536 2.4713 2.4713 2.4433 0.9261 0.9261 1.0714 1.0714 0.3259 0.4896 0.8157 0.8157 0.9602 0.9602 0.8309 0.6884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38258.88766330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71132094 PAW double counting = 34585.42052427 -33915.78077186 entropy T*S EENTRO = -0.04731026 eigenvalues EBANDS = -2588.59255574 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45254131 eV energy without entropy = -445.40523105 energy(sigma->0) = -445.43677122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.5662789E-03 (-0.2247280E-04) number of electron 326.0000114 magnetization augmentation part 9.1873767 magnetization Broyden mixing: rms(total) = 0.26626E-02 rms(broyden)= 0.25958E-02 rms(prec ) = 0.29796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3974 5.7275 2.6584 2.4644 1.5998 1.3243 1.2828 0.9229 0.9229 1.0433 1.0433 0.8293 0.8293 0.8293 0.8293 0.3259 0.4897 0.6332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38258.75060718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71284228 PAW double counting = 34583.64409133 -33914.00562379 entropy T*S EENTRO = -0.04625277 eigenvalues EBANDS = -2588.73147211 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45310759 eV energy without entropy = -445.40685482 energy(sigma->0) = -445.43769000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.1247135E-03 (-0.3305232E-05) number of electron 326.0000114 magnetization augmentation part 9.1870089 magnetization Broyden mixing: rms(total) = 0.98904E-03 rms(broyden)= 0.94681E-03 rms(prec ) = 0.10440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3832 5.7559 2.7796 2.4358 1.6365 1.6365 1.1495 1.1495 0.9347 0.9347 1.0517 0.3259 0.8360 0.8360 0.8330 0.8330 0.4897 0.6853 0.5939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38258.69995590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71348602 PAW double counting = 34587.65290893 -33918.01437706 entropy T*S EENTRO = -0.04590406 eigenvalues EBANDS = -2588.78330488 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45323230 eV energy without entropy = -445.40732824 energy(sigma->0) = -445.43793095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1264 total energy-change (2. order) :-0.6596584E-04 (-0.2034238E-05) number of electron 326.0000114 magnetization augmentation part 9.1862730 magnetization Broyden mixing: rms(total) = 0.13520E-02 rms(broyden)= 0.13388E-02 rms(prec ) = 0.15329E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4088 6.4094 2.9493 2.5176 1.6327 1.2850 1.2850 1.0517 1.0517 0.9249 0.9249 1.0351 1.0351 0.8250 0.8250 0.3259 0.7865 0.7865 0.4897 0.6271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38258.66182394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71437632 PAW double counting = 34589.70123445 -33920.06279681 entropy T*S EENTRO = -0.04564439 eigenvalues EBANDS = -2588.82255854 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45329827 eV energy without entropy = -445.40765387 energy(sigma->0) = -445.43808347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.5307561E-04 (-0.5661024E-06) number of electron 326.0000114 magnetization augmentation part 9.1870646 magnetization Broyden mixing: rms(total) = 0.15841E-02 rms(broyden)= 0.15699E-02 rms(prec ) = 0.18004E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 7.1324 2.9816 2.4498 1.7522 1.7522 1.3016 1.3016 0.9322 0.9322 1.0234 1.0234 1.0639 0.3259 0.8385 0.8385 0.8696 0.8696 0.4897 0.7635 0.6391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38258.60957952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71322132 PAW double counting = 34590.54380447 -33920.90523352 entropy T*S EENTRO = -0.04613665 eigenvalues EBANDS = -2588.87334209 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45335134 eV energy without entropy = -445.40721469 energy(sigma->0) = -445.43797246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.5082374E-04 (-0.6547368E-06) number of electron 326.0000114 magnetization augmentation part 9.1867666 magnetization Broyden mixing: rms(total) = 0.68004E-03 rms(broyden)= 0.67794E-03 rms(prec ) = 0.76695E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 7.4321 3.2061 2.4338 2.3084 1.4080 1.4080 1.1309 1.1309 0.9550 0.9550 0.9692 0.9692 1.0994 0.3259 0.8217 0.8217 0.4897 0.8083 0.8083 0.7399 0.6479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38258.53156633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71217619 PAW double counting = 34589.89456548 -33920.25606724 entropy T*S EENTRO = -0.04596504 eigenvalues EBANDS = -2588.95045987 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45340217 eV energy without entropy = -445.40743713 energy(sigma->0) = -445.43808049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.2294114E-04 (-0.2230697E-06) number of electron 326.0000114 magnetization augmentation part 9.1864024 magnetization Broyden mixing: rms(total) = 0.49348E-03 rms(broyden)= 0.48272E-03 rms(prec ) = 0.55103E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4539 7.4642 3.0340 2.4537 2.4537 1.4971 1.4971 1.0593 1.0593 0.9380 0.9380 1.1333 1.1333 0.3259 1.0193 0.4897 0.8484 0.8484 0.8076 0.8076 0.7703 0.7703 0.6377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38258.48369238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71162864 PAW double counting = 34590.39416065 -33920.75565845 entropy T*S EENTRO = -0.04578121 eigenvalues EBANDS = -2588.99799699 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45342511 eV energy without entropy = -445.40764389 energy(sigma->0) = -445.43816470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5246875E-05 (-0.1635530E-06) number of electron 326.0000114 magnetization augmentation part 9.1864024 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23559.84204044 -Hartree energ DENC = -38258.46990653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71148866 PAW double counting = 34590.05687213 -33920.41820520 entropy T*S EENTRO = -0.04574975 eigenvalues EBANDS = -2589.01184432 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45343036 eV energy without entropy = -445.40768061 energy(sigma->0) = -445.43818044 -------------------------------------------------------------------------------------------------------- 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 -89.7875 2 -89.8074 3 -89.7838 4 -89.7809 5 -89.9518 6 -89.9490 7 -89.6422 8 -90.1266 9 -89.6421 10 -90.1175 11 -90.2863 12 -89.7492 13 -89.7811 14 -89.7636 15 -89.8322 16 -89.8736 17 -89.8334 18 -89.7684 19 -90.1206 20 -89.7748 21 -90.1303 22 -89.7784 23 -89.8327 24 -89.7896 25 -89.7856 26 -89.9865 27 -89.9363 28 -89.6119 29 -90.1317 30 -89.6327 31 -90.1197 32 -89.7645 33 -89.7856 34 -89.7592 35 -89.8318 36 -89.8124 37 -89.9986 38 -89.7797 39 -90.1130 40 -89.7967 41 -90.1275 42 -90.5092 43 -76.2300 44 -76.6830 45 -76.9109 46 -76.9087 47 -76.6450 48 -76.3427 49 -76.9071 50 -76.9115 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3.33186 0.125883 0.021163 0.037204 6.53118 11.62509 0.70226 0.003210 -0.010269 -0.031896 6.47835 5.81645 4.79298 -0.000647 -0.013613 -0.011545 0.77105 11.62400 2.10687 0.010034 -0.050684 -0.052791 0.73025 5.79768 3.40271 0.000676 0.001521 0.002957 2.64681 16.76268 5.60532 0.211627 0.065708 -0.203171 6.50939 7.79799 6.12144 0.003621 0.005239 0.019763 6.51776 9.72839 10.17537 -0.006943 -0.005824 -0.031875 0.76397 7.82755 7.52281 -0.002126 -0.014279 -0.035364 0.76808 9.81738 8.79412 -0.006927 -0.056249 0.060733 6.51642 13.62377 10.28291 0.037903 0.016819 -0.005646 0.80130 13.73961 8.96949 0.104896 0.163243 -0.216362 6.52141 11.74846 6.10146 -0.010161 -0.021968 0.029400 6.47868 5.79699 10.21593 0.000389 0.005667 -0.000478 0.76697 11.82377 7.51776 -0.017378 -0.028939 0.036764 0.73319 5.82694 8.82977 -0.000904 -0.010640 0.010808 2.67459 7.78569 0.68203 0.004761 0.007797 0.022564 2.67645 9.78859 4.82538 0.006904 -0.049250 -0.054783 4.58911 7.79351 2.09444 0.010097 0.012008 -0.003488 4.59367 9.72539 3.45208 0.033983 -0.021849 0.003377 2.74250 13.71936 4.69823 0.031830 0.285056 0.200817 4.67313 13.63275 3.32864 -0.095827 0.092666 0.072841 2.69503 11.60196 0.73779 0.021780 -0.040042 0.016068 2.64603 5.82214 4.79121 0.001549 -0.015109 -0.014568 4.62599 11.62653 2.09563 0.019279 -0.007010 0.015715 4.56216 5.80358 3.40281 0.002446 0.008141 0.000468 2.67381 7.81457 6.11110 0.006419 -0.028991 0.041138 2.67778 9.72570 10.18231 0.012231 0.002972 -0.031953 4.58831 7.80660 7.51609 0.006926 0.006352 -0.016540 4.59422 9.78173 8.80363 0.021822 -0.019298 0.053782 2.69423 13.57897 10.33354 0.048038 0.047821 -0.014269 4.58333 13.66742 8.93484 0.051465 0.085985 -0.041348 2.67641 11.77997 6.10339 0.019200 0.130912 -0.021351 2.64757 5.79593 10.21752 0.003313 -0.017589 -0.008513 4.59575 11.76365 7.50176 0.016403 0.025041 0.017174 4.56198 5.81401 8.82823 0.001649 -0.010273 0.008514 4.56715 16.71337 8.06945 -0.120629 0.073360 0.048418 2.82252 15.10677 5.57623 0.040856 -0.249041 -0.266127 0.84794 14.93923 2.28499 -0.056434 -0.029769 -0.038203 2.56410 4.51942 5.86117 -0.006216 0.025845 0.010365 0.64599 4.48730 2.34193 0.002500 0.018134 0.002952 2.79800 14.90773 0.51834 0.007738 0.005149 0.068716 1.10587 15.22313 8.28327 0.012021 -0.660886 0.383444 2.56204 4.48912 0.44456 -0.001471 0.005417 -0.000230 0.64799 4.53932 7.74167 -0.000196 0.022245 0.001337 6.61455 14.98795 5.77950 0.026664 -0.115192 -0.004691 4.71371 14.96126 2.30265 0.002502 -0.063834 -0.023475 6.39373 4.51400 5.86311 0.000581 0.011172 0.001424 4.47947 4.49452 2.34015 0.001075 0.020112 0.005179 6.59397 14.94324 0.48414 -0.002900 0.016824 0.022347 4.57423 15.07548 8.07699 0.041695 0.102655 0.067039 6.39443 4.48940 0.44263 0.006167 0.016636 -0.006723 4.47975 4.52314 7.74451 0.002348 0.011578 0.001504 0.08292 15.01980 1.62805 -0.004301 0.050495 -0.008553 7.15313 4.43469 6.51669 0.003859 -0.008810 0.002374 1.40346 4.39952 1.68844 0.002325 -0.003881 0.003753 2.01967 15.04616 1.14481 0.002319 0.019544 0.017009 0.40353 15.69272 7.81094 -0.223083 0.366801 -0.308590 7.15246 4.40195 1.09542 -0.000904 -0.008105 -0.000046 1.40947 4.44869 7.09175 0.002849 0.001372 0.000516 7.17334 15.76926 5.58386 0.037133 0.146132 0.019737 3.93463 15.04610 1.65875 0.033629 0.019518 0.013521 3.32390 4.42864 6.51240 0.004219 0.006322 0.000925 5.23734 4.40743 1.68688 -0.001517 -0.007460 0.003556 5.82992 15.05364 1.13842 0.006325 0.021904 0.006244 3.32020 4.40350 1.09749 0.000334 -0.008047 -0.000273 5.24014 4.43853 7.09217 0.001644 -0.008197 0.002440 3.30873 19.13334 7.16349 -0.018200 0.350809 0.025822 3.39252 17.40937 7.03743 -0.086608 0.279162 0.121724 6.06078 17.19442 7.74382 -0.234919 -0.096769 0.115480 2.31652 17.24447 4.10070 -0.090940 0.043712 -0.013988 4.17821 17.23567 9.52745 0.186278 -0.119486 0.104338 1.06210 16.89178 6.11332 0.091400 -0.019722 -0.096500 3.29086 20.10727 7.20500 -0.007393 -0.345050 0.002055 4.37540 17.36951 5.30094 -0.299206 -0.553118 -0.190336 ----------------------------------------------------------------------------------- total drift: 0.051322 0.006970 0.046198 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.4534303560 eV energy without entropy= -445.4076806094 energy(sigma->0) = -445.43818044 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.923 0.056 1.704 2 0.723 0.927 0.061 1.712 3 0.724 0.924 0.057 1.705 4 0.723 0.932 0.062 1.718 5 0.706 0.921 0.164 1.792 6 0.712 0.922 0.154 1.787 7 0.726 0.938 0.059 1.723 8 0.706 0.915 0.148 1.769 9 0.726 0.941 0.059 1.726 10 0.706 0.916 0.148 1.771 11 0.597 0.895 0.464 1.955 12 0.725 0.926 0.057 1.709 13 0.723 0.929 0.062 1.714 14 0.725 0.922 0.057 1.705 15 0.724 0.920 0.060 1.703 16 0.711 0.927 0.152 1.790 17 0.707 0.923 0.161 1.790 18 0.725 0.922 0.056 1.703 19 0.706 0.916 0.148 1.771 20 0.727 0.913 0.055 1.694 21 0.706 0.914 0.148 1.768 22 0.724 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.725 0.922 0.056 1.703 25 0.723 0.931 0.062 1.716 26 0.704 0.908 0.169 1.782 27 0.713 0.918 0.152 1.782 28 0.726 0.945 0.060 1.731 29 0.706 0.914 0.148 1.768 30 0.726 0.941 0.059 1.726 31 0.706 0.916 0.148 1.770 32 0.725 0.924 0.057 1.706 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.922 0.060 1.706 36 0.710 0.937 0.154 1.801 37 0.703 0.918 0.168 1.789 38 0.725 0.919 0.055 1.699 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.056 1.699 41 0.706 0.915 0.148 1.769 42 0.627 0.949 0.481 2.057 43 1.237 2.962 0.005 4.204 44 1.248 2.934 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.937 0.009 4.194 48 1.250 2.934 0.011 4.194 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.941 0.010 4.196 52 1.248 2.934 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.935 0.009 4.192 56 1.236 2.970 0.005 4.211 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.151 0.006 0.000 0.157 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.135 0.006 0.000 0.141 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.133 0.007 0.000 0.140 74 1.030 2.018 0.007 3.055 75 1.474 3.746 0.006 5.226 76 1.474 3.751 0.005 5.230 77 1.475 3.747 0.006 5.227 78 1.471 3.751 0.004 5.226 79 1.471 3.742 0.007 5.220 80 1.489 3.655 0.003 5.148 -------------------------------------------------- tot 61.84 110.28 4.99 177.11 total amount of memory used by VASP MPI-rank0 810220. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9205. 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): 765.698 User time (sec): 763.930 System time (sec): 1.768 Elapsed time (sec): 765.787 Maximum memory used (kb): 1585132. Average memory used (kb): N/A Minor page faults: 165246 Major page faults: 0 Voluntary context switches: 9312