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 18:44:42 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 0.064- 13 2.37 3 2.37 24 2.37 19 2.39 2 0.850 0.385 0.444- 4 2.34 25 2.35 12 2.36 18 2.38 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39 4 0.099 0.384 0.318- 2 2.34 9 2.35 23 2.35 3 2.36 5 0.856 0.541 0.437- 51 1.68 27 2.35 6 2.36 18 2.38 6 0.103 0.538 0.307- 44 1.69 26 2.34 5 2.36 9 2.36 7 0.850 0.459 0.066- 13 2.35 9 2.35 30 2.35 16 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.100 0.459 0.192- 28 2.35 4 2.35 7 2.35 6 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39 11 0.317 0.655 0.521- 76 1.60 43 1.61 78 1.61 74 1.79 12 0.849 0.308 0.566- 2 2.36 34 2.36 14 2.36 8 2.39 13 0.849 0.384 0.938- 35 2.35 7 2.35 15 2.35 1 2.37 14 0.099 0.309 0.693- 12 2.36 32 2.36 15 2.38 21 2.40 15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.38 20 2.40 16 0.850 0.538 0.948- 55 1.69 37 2.35 17 2.36 7 2.37 17 0.104 0.543 0.826- 48 1.67 36 2.33 16 2.36 20 2.41 18 0.851 0.464 0.564- 20 2.36 40 2.36 2 2.38 5 2.38 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39 20 0.100 0.467 0.692- 18 2.36 38 2.36 15 2.40 17 2.41 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40 22 0.349 0.308 0.064- 33 2.37 24 2.37 3 2.37 39 2.39 23 0.349 0.386 0.443- 4 2.35 25 2.35 32 2.37 38 2.38 24 0.599 0.308 0.192- 25 2.37 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.319- 2 2.35 30 2.35 23 2.35 24 2.37 26 0.355 0.538 0.430- 43 1.70 27 2.34 6 2.34 38 2.37 27 0.608 0.539 0.309- 52 1.69 26 2.34 5 2.35 30 2.37 28 0.352 0.459 0.069- 36 2.34 9 2.35 33 2.35 30 2.35 29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.40 30 0.602 0.459 0.194- 25 2.35 28 2.35 7 2.35 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.565- 34 2.36 14 2.36 23 2.37 29 2.40 33 0.350 0.384 0.939- 28 2.35 35 2.35 15 2.35 22 2.37 34 0.599 0.308 0.693- 12 2.36 32 2.36 35 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39 36 0.349 0.536 0.952- 47 1.69 17 2.33 37 2.34 28 2.34 37 0.597 0.539 0.826- 56 1.69 36 2.34 16 2.35 40 2.39 38 0.350 0.464 0.564- 40 2.36 20 2.36 26 2.37 23 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39 40 0.601 0.464 0.690- 38 2.36 18 2.36 37 2.39 35 2.39 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.603 0.659 0.739- 77 1.59 75 1.60 56 1.62 74 1.81 43 0.357 0.593 0.519- 11 1.61 26 1.70 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 0.364 0.589 0.046- 62 1.01 36 1.69 48 0.142 0.603 0.769- 63 0.97 17 1.67 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.857 0.592 0.533- 66 0.98 5 1.68 52 0.614 0.591 0.213- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.69 56 0.594 0.595 0.743- 42 1.62 37 1.69 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.105- 47 1.01 63 0.052 0.620 0.720- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.941 0.621 0.520- 51 0.98 67 0.514 0.594 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.431 0.753 0.657- 79 0.98 74 0.473 0.688 0.617- 80 1.44 11 1.79 42 1.81 75 0.796 0.680 0.717- 42 1.60 76 0.312 0.680 0.385- 11 1.60 77 0.540 0.683 0.867- 42 1.59 78 0.126 0.670 0.573- 11 1.61 79 0.430 0.792 0.666- 73 0.98 80 0.599 0.700 0.522- 74 1.44 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) 0.849111880 0.307624990 0.063514890 0.849847080 0.385168240 0.443810520 0.099055460 0.307436780 0.192093190 0.099090090 0.383564740 0.318369660 0.856305380 0.540613550 0.436826020 0.102986620 0.537644780 0.307409270 0.849820080 0.458911370 0.066139960 0.845333710 0.229700140 0.441950340 0.099880050 0.458668840 0.191791120 0.095165770 0.228955680 0.314084420 0.316798310 0.655376580 0.520564710 0.849399520 0.307981070 0.565569840 0.849459080 0.384168980 0.938242590 0.099342360 0.308945580 0.693400950 0.100082270 0.387393170 0.813624800 0.849995240 0.537713800 0.948104410 0.103725920 0.542596600 0.825592750 0.850963330 0.463843270 0.563554900 0.845321600 0.228949160 0.942392810 0.099765530 0.466517230 0.691680850 0.095524240 0.229958790 0.815206870 0.349128730 0.307644670 0.063574330 0.349044030 0.385616830 0.443379760 0.599096240 0.307708560 0.192118280 0.599908170 0.383787700 0.318941500 0.354892120 0.537979230 0.429740760 0.607758540 0.538924340 0.309109800 0.351554760 0.458529860 0.068682130 0.345230340 0.229564610 0.441740340 0.601742570 0.459478300 0.193921120 0.595349450 0.229274930 0.314167830 0.348903770 0.308076040 0.565156310 0.350106660 0.384357330 0.939028450 0.599033000 0.308369550 0.692827680 0.599458520 0.386294170 0.813392730 0.349425030 0.536407040 0.951794480 0.597087020 0.538780680 0.825505360 0.349721860 0.464297210 0.564145680 0.345510570 0.228924580 0.942536130 0.600518070 0.464462710 0.690333450 0.595325100 0.229644190 0.814961620 0.602604090 0.658906110 0.739271380 0.357317510 0.593110790 0.518627110 0.111393620 0.590137360 0.211616900 0.334570650 0.178056030 0.540598330 0.084208670 0.177126550 0.216147800 0.364467030 0.589149990 0.046294890 0.142220280 0.602773000 0.768608850 0.334346760 0.177269000 0.040910310 0.084557340 0.179169710 0.714378250 0.857469400 0.592481490 0.533156820 0.613664470 0.591401760 0.213358490 0.834311540 0.178254860 0.540926780 0.584574160 0.177524380 0.216054280 0.861070330 0.590246230 0.044077840 0.593801630 0.595174700 0.742991160 0.834475520 0.177297140 0.040753220 0.584453570 0.178664650 0.714697450 0.012163910 0.593172630 0.150261690 0.933430900 0.175242300 0.601332230 0.183112890 0.173833070 0.155789010 0.263890610 0.593625360 0.105409010 0.052350310 0.620007720 0.720473750 0.933344010 0.173955700 0.101127520 0.183950200 0.175730940 0.654306950 0.940505710 0.621087970 0.519732320 0.513626670 0.593695560 0.152392550 0.433618210 0.174843770 0.600979700 0.683448910 0.174181950 0.155698210 0.762102100 0.594016910 0.104937820 0.433251590 0.174028880 0.101270990 0.683693790 0.175448320 0.654424150 0.431327190 0.753317180 0.656715430 0.473069320 0.687698170 0.616888010 0.796359940 0.679797010 0.716746670 0.311864560 0.679823570 0.384938950 0.539925950 0.682573720 0.867307020 0.126141430 0.669733610 0.573269890 0.430099530 0.791883390 0.666377800 0.599490380 0.700136950 0.522419210 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) 0.84911188 0.30762499 0.06351489 0.84984708 0.38516824 0.44381052 0.09905546 0.30743678 0.19209319 0.09909009 0.38356474 0.31836966 0.85630538 0.54061355 0.43682602 0.10298662 0.53764478 0.30740927 0.84982008 0.45891137 0.06613996 0.84533371 0.22970014 0.44195034 0.09988005 0.45866884 0.19179112 0.09516577 0.22895568 0.31408442 0.31679831 0.65537658 0.52056471 0.84939952 0.30798107 0.56556984 0.84945908 0.38416898 0.93824259 0.09934236 0.30894558 0.69340095 0.10008227 0.38739317 0.81362480 0.84999524 0.53771380 0.94810441 0.10372592 0.54259660 0.82559275 0.85096333 0.46384327 0.56355490 0.84532160 0.22894916 0.94239281 0.09976553 0.46651723 0.69168085 0.09552424 0.22995879 0.81520687 0.34912873 0.30764467 0.06357433 0.34904403 0.38561683 0.44337976 0.59909624 0.30770856 0.19211828 0.59990817 0.38378770 0.31894150 0.35489212 0.53797923 0.42974076 0.60775854 0.53892434 0.30910980 0.35155476 0.45852986 0.06868213 0.34523034 0.22956461 0.44174034 0.60174257 0.45947830 0.19392112 0.59534945 0.22927493 0.31416783 0.34890377 0.30807604 0.56515631 0.35010666 0.38435733 0.93902845 0.59903300 0.30836955 0.69282768 0.59945852 0.38629417 0.81339273 0.34942503 0.53640704 0.95179448 0.59708702 0.53878068 0.82550536 0.34972186 0.46429721 0.56414568 0.34551057 0.22892458 0.94253613 0.60051807 0.46446271 0.69033345 0.59532510 0.22964419 0.81496162 0.60260409 0.65890611 0.73927138 0.35731751 0.59311079 0.51862711 0.11139362 0.59013736 0.21161690 0.33457065 0.17805603 0.54059833 0.08420867 0.17712655 0.21614780 0.36446703 0.58914999 0.04629489 0.14222028 0.60277300 0.76860885 0.33434676 0.17726900 0.04091031 0.08455734 0.17916971 0.71437825 0.85746940 0.59248149 0.53315682 0.61366447 0.59140176 0.21335849 0.83431154 0.17825486 0.54092678 0.58457416 0.17752438 0.21605428 0.86107033 0.59024623 0.04407784 0.59380163 0.59517470 0.74299116 0.83447552 0.17729714 0.04075322 0.58445357 0.17866465 0.71469745 0.01216391 0.59317263 0.15026169 0.93343090 0.17524230 0.60133223 0.18311289 0.17383307 0.15578901 0.26389061 0.59362536 0.10540901 0.05235031 0.62000772 0.72047375 0.93334401 0.17395570 0.10112752 0.18395020 0.17573094 0.65430695 0.94050571 0.62108797 0.51973232 0.51362667 0.59369556 0.15239255 0.43361821 0.17484377 0.60097970 0.68344891 0.17418195 0.15569821 0.76210210 0.59401691 0.10493782 0.43325159 0.17402888 0.10127099 0.68369379 0.17544832 0.65442415 0.43132719 0.75331718 0.65671543 0.47306932 0.68769817 0.61688801 0.79635994 0.67979701 0.71674667 0.31186456 0.67982357 0.38493895 0.53992595 0.68257372 0.86730702 0.12614143 0.66973361 0.57326989 0.43009953 0.79188339 0.66637780 0.59949038 0.70013695 0.52241921 position of ions in cartesian coordinates (Angst): 6.50682925 7.79097202 0.68832738 6.51246316 9.75484788 4.80969000 0.75907190 7.78620538 2.08176384 0.75933727 9.71423732 3.45025478 6.56195376 13.69168689 4.73399715 0.78919677 13.61649923 3.33147419 6.51225626 11.62248114 0.71677594 6.47787675 5.81743169 4.78953074 0.76539081 11.61633878 2.07849023 0.72926481 5.79857734 3.40381452 2.42765713 16.59819834 5.64149511 6.50903346 7.79999018 6.12922740 6.50948988 9.72954042 10.16797889 0.76127044 7.82441755 7.51456638 0.76694044 9.81119690 8.81746350 6.51359852 13.61824724 10.27485400 0.79486210 13.74191001 8.94716329 6.52101709 11.74738742 6.10739098 6.47778395 5.79841222 10.21295590 0.76451323 11.81510867 7.49592521 0.73201180 5.82398231 8.83460880 2.67540837 7.79147044 0.68897154 2.67475931 9.76620896 4.80502174 4.59093440 7.79308853 2.08203575 4.59715630 9.71988405 3.45645196 2.71957380 13.62496957 4.65721235 4.65731447 13.64890562 3.34990327 2.69399928 11.61281894 0.74432610 2.64553462 5.81399923 4.78725492 4.61121349 11.63683932 2.10157360 4.56222237 5.80666273 3.40471846 2.67368448 7.80239540 6.12474587 2.68290235 9.73431061 10.17649546 4.59044978 7.80982890 7.50835370 4.59371058 9.78336341 8.81494850 2.67767895 13.58515198 10.31484425 4.57553754 13.64526726 8.94621622 2.67995359 11.75888400 6.11379341 2.64768205 5.79778970 10.21450910 4.60183002 11.76307549 7.48132308 4.56203577 5.81601468 8.83195097 4.61781540 16.68758792 8.01167616 2.73815981 15.02124249 5.62049683 0.85362045 14.94593681 2.29334737 2.56384835 4.50948263 5.85860466 0.64529946 4.48594243 2.34244991 2.79294730 14.92093048 0.50170976 1.08984823 15.26594955 8.32961395 2.56213266 4.48955015 0.44335567 0.64797135 4.53768791 7.74190283 6.57087376 15.00530471 5.77795908 4.70257220 14.97795925 2.31222143 6.39341276 4.51451824 5.86216416 4.47965025 4.49601795 2.34143641 6.59846805 14.94869407 0.47768301 4.55036127 15.07351349 8.05198838 6.39466936 4.49026283 0.44165324 4.47872615 4.52489666 7.74536209 0.09321326 15.02280866 1.62842500 7.15297433 4.43822154 6.51679372 1.40321239 4.40253110 1.68832601 2.02222013 15.03427459 1.14234485 0.40116566 15.70243952 7.80796135 7.15230848 4.40563685 1.09594523 1.40962878 4.45059693 7.09089454 7.20718931 15.72979815 5.63247428 3.93597253 15.03605249 1.65151769 3.32285971 4.42812829 6.51297326 5.23733734 4.41136690 1.68734198 5.84006460 15.04419107 1.13723844 3.32005026 4.40749022 1.09750005 5.23921388 4.44343924 7.09216466 3.30530339 19.07866156 7.11699586 3.62517751 17.41678139 6.68537576 6.10258586 17.21667503 7.76757002 2.38984931 17.21734770 4.17168349 4.13750655 17.28699855 9.39923168 0.96663439 16.96180735 6.21267485 3.29589571 20.05539711 7.22170948 4.59395473 17.73180842 5.66159281 -------------------------------------------------------------------------------------------------------- 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 810230. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9215. 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 2364 Maximum index for augmentation-charges 4214 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2100220E+04 (-0.1160279E+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 = 23405.97204303 -Hartree energ DENC = -37584.73049290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.33318162 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03248850 eigenvalues EBANDS = -531.40930940 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.22028673 eV energy without entropy = 2100.25277523 energy(sigma->0) = 2100.23111623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2239504E+04 (-0.2152218E+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 = 23405.97204303 -Hartree energ DENC = -37584.73049290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.33318162 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00672062 eigenvalues EBANDS = -2770.95291150 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.28410624 eV energy without entropy = -139.29082687 energy(sigma->0) = -139.28634645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3231993E+03 (-0.3200380E+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 = 23405.97204303 -Hartree energ DENC = -37584.73049290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.33318162 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00339116 eigenvalues EBANDS = -3094.14891591 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.48344012 eV energy without entropy = -462.48683128 energy(sigma->0) = -462.48457050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1225241E+02 (-0.1219916E+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 = 23405.97204303 -Hartree energ DENC = -37584.73049290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.33318162 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00358976 eigenvalues EBANDS = -3106.40152794 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.73585354 eV energy without entropy = -474.73944331 energy(sigma->0) = -474.73705013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.4596802E+00 (-0.4591402E+00) number of electron 325.9999947 magnetization augmentation part 11.8186536 magnetization Broyden mixing: rms(total) = 0.41979E+01 rms(broyden)= 0.41938E+01 rms(prec ) = 0.43526E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -37584.73049290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.33318162 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00359873 eigenvalues EBANDS = -3106.86121707 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.19553370 eV energy without entropy = -475.19913243 energy(sigma->0) = -475.19673328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2927710E+02 (-0.1257491E+02) number of electron 325.9999943 magnetization augmentation part 9.4736439 magnetization Broyden mixing: rms(total) = 0.24777E+01 rms(broyden)= 0.24768E+01 rms(prec ) = 0.25044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0678 1.0678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -37975.73086424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.18270057 PAW double counting = 19859.90396819 -19190.43146112 entropy T*S EENTRO = 0.00417137 eigenvalues EBANDS = -2705.70086207 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91843006 eV energy without entropy = -445.92260143 energy(sigma->0) = -445.91982052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1833563E+00 (-0.1615910E+01) number of electron 325.9999943 magnetization augmentation part 8.9102393 magnetization Broyden mixing: rms(total) = 0.10499E+01 rms(broyden)= 0.10497E+01 rms(prec ) = 0.10750E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1953 1.1953 1.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -38043.10331592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.01707333 PAW double counting = 28156.19530928 -27486.72802910 entropy T*S EENTRO = 0.00343603 eigenvalues EBANDS = -2644.34017727 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.10178641 eV energy without entropy = -446.10522244 energy(sigma->0) = -446.10293175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5060982E+00 (-0.1873279E+00) number of electron 325.9999945 magnetization augmentation part 9.1430018 magnetization Broyden mixing: rms(total) = 0.44935E+00 rms(broyden)= 0.44931E+00 rms(prec ) = 0.46301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4769 1.0397 1.0397 2.3514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -38055.97156315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.84915136 PAW double counting = 31435.41179845 -30765.67451714 entropy T*S EENTRO = 0.00325902 eigenvalues EBANDS = -2633.06773398 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59568820 eV energy without entropy = -445.59894722 energy(sigma->0) = -445.59677454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.5546625E-01 (-0.5280171E-01) number of electron 325.9999945 magnetization augmentation part 9.1959832 magnetization Broyden mixing: rms(total) = 0.83630E-01 rms(broyden)= 0.83601E-01 rms(prec ) = 0.88997E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4434 2.5118 1.0920 1.0920 1.0778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -38103.33334542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07905978 PAW double counting = 34490.73940353 -33821.24856550 entropy T*S EENTRO = 0.00328893 eigenvalues EBANDS = -2589.63398052 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54022195 eV energy without entropy = -445.54351089 energy(sigma->0) = -445.54131826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.9246744E-02 (-0.1293593E-01) number of electron 325.9999945 magnetization augmentation part 9.1516279 magnetization Broyden mixing: rms(total) = 0.50595E-01 rms(broyden)= 0.50552E-01 rms(prec ) = 0.54316E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4607 2.3864 1.7634 1.0007 1.0765 1.0765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -38113.74936094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81345899 PAW double counting = 34869.29395021 -34199.75207873 entropy T*S EENTRO = 0.00327856 eigenvalues EBANDS = -2580.01263402 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54946870 eV energy without entropy = -445.55274725 energy(sigma->0) = -445.55056155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.4110184E-02 (-0.2128130E-02) number of electron 325.9999945 magnetization augmentation part 9.1683476 magnetization Broyden mixing: rms(total) = 0.18369E-01 rms(broyden)= 0.18352E-01 rms(prec ) = 0.22254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4555 2.5557 1.9134 1.1747 0.9875 1.0510 1.0510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -38112.10621951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65240033 PAW double counting = 34705.47128195 -34035.80414696 entropy T*S EENTRO = 0.00326154 eigenvalues EBANDS = -2581.62407348 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55357888 eV energy without entropy = -445.55684042 energy(sigma->0) = -445.55466606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2494262E-02 (-0.6052924E-03) number of electron 325.9999945 magnetization augmentation part 9.1703672 magnetization Broyden mixing: rms(total) = 0.10930E-01 rms(broyden)= 0.10926E-01 rms(prec ) = 0.14336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4974 2.7915 2.4190 0.9415 1.1130 1.1130 1.0520 1.0520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -38114.87125083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83694977 PAW double counting = 34717.25914001 -34047.59937909 entropy T*S EENTRO = 0.00326063 eigenvalues EBANDS = -2579.03871088 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55607314 eV energy without entropy = -445.55933378 energy(sigma->0) = -445.55716002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.2466949E-02 (-0.3019439E-03) number of electron 325.9999945 magnetization augmentation part 9.1646506 magnetization Broyden mixing: rms(total) = 0.65848E-02 rms(broyden)= 0.65778E-02 rms(prec ) = 0.90897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4147 2.6961 2.2696 1.1210 1.0452 1.0937 1.0937 0.9991 0.9991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -38116.49549504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92897529 PAW double counting = 34702.62057240 -34032.95130506 entropy T*S EENTRO = 0.00325576 eigenvalues EBANDS = -2577.51846068 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55854009 eV energy without entropy = -445.56179585 energy(sigma->0) = -445.55962534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.9142317E-03 (-0.5333969E-04) number of electron 325.9999945 magnetization augmentation part 9.1669958 magnetization Broyden mixing: rms(total) = 0.48139E-02 rms(broyden)= 0.48119E-02 rms(prec ) = 0.73691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3988 2.7776 2.1506 1.6829 1.0234 1.0234 1.1174 1.1174 0.9723 0.7241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -38116.33518156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92302578 PAW double counting = 34696.27781903 -34026.61182469 entropy T*S EENTRO = 0.00325588 eigenvalues EBANDS = -2577.67046600 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55945432 eV energy without entropy = -445.56271020 energy(sigma->0) = -445.56053961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.2046927E-02 (-0.4575107E-04) number of electron 325.9999945 magnetization augmentation part 9.1669931 magnetization Broyden mixing: rms(total) = 0.29450E-02 rms(broyden)= 0.29424E-02 rms(prec ) = 0.49297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5044 3.4490 2.4240 2.2659 1.0020 1.0020 1.0577 1.0577 1.1394 0.8817 0.7640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -38116.63867795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94814624 PAW double counting = 34687.13095304 -34017.47511416 entropy T*S EENTRO = 0.00325559 eigenvalues EBANDS = -2577.38398124 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56150125 eV energy without entropy = -445.56475684 energy(sigma->0) = -445.56258645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2404373E-02 (-0.4272002E-04) number of electron 325.9999945 magnetization augmentation part 9.1675641 magnetization Broyden mixing: rms(total) = 0.27864E-02 rms(broyden)= 0.27850E-02 rms(prec ) = 0.35300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5469 4.0022 2.6091 2.2861 1.0137 1.0137 1.0683 1.0683 1.0951 1.0951 0.8823 0.8823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -38116.64898110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95667036 PAW double counting = 34676.58703952 -34006.93212912 entropy T*S EENTRO = 0.00325413 eigenvalues EBANDS = -2577.38367665 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56390562 eV energy without entropy = -445.56715975 energy(sigma->0) = -445.56499033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1085755E-02 (-0.3321728E-04) number of electron 325.9999945 magnetization augmentation part 9.1688163 magnetization Broyden mixing: rms(total) = 0.19323E-02 rms(broyden)= 0.19303E-02 rms(prec ) = 0.23385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5796 4.4065 2.6587 2.3584 1.2889 1.2889 1.0190 1.0190 1.1437 0.9916 0.9916 0.8941 0.8941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -38116.37224074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95178868 PAW double counting = 34680.97212595 -34011.31498198 entropy T*S EENTRO = 0.00325393 eigenvalues EBANDS = -2577.65885445 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56499138 eV energy without entropy = -445.56824531 energy(sigma->0) = -445.56607602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.5874346E-03 (-0.1301295E-04) number of electron 325.9999945 magnetization augmentation part 9.1686298 magnetization Broyden mixing: rms(total) = 0.18423E-02 rms(broyden)= 0.18406E-02 rms(prec ) = 0.20393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6476 5.3803 2.7635 2.3278 2.0846 0.9992 0.9992 1.0165 1.0165 1.1517 0.9984 0.9984 0.8416 0.8416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -38116.08614765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95038884 PAW double counting = 34691.78917845 -34022.13162524 entropy T*S EENTRO = 0.00325416 eigenvalues EBANDS = -2577.94454461 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56557881 eV energy without entropy = -445.56883297 energy(sigma->0) = -445.56666353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.1902928E-03 (-0.4485838E-05) number of electron 325.9999945 magnetization augmentation part 9.1680510 magnetization Broyden mixing: rms(total) = 0.15170E-02 rms(broyden)= 0.15167E-02 rms(prec ) = 0.16443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6682 6.0302 3.0019 2.3415 2.3415 1.0555 1.0555 0.9251 0.9251 0.9699 0.9699 0.9733 0.9733 0.8961 0.8961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -38115.94363996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94984561 PAW double counting = 34694.18402852 -34024.52728534 entropy T*S EENTRO = 0.00325438 eigenvalues EBANDS = -2578.08588954 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56576910 eV energy without entropy = -445.56902348 energy(sigma->0) = -445.56685390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.8074198E-04 (-0.3872416E-05) number of electron 325.9999945 magnetization augmentation part 9.1682856 magnetization Broyden mixing: rms(total) = 0.66522E-03 rms(broyden)= 0.66402E-03 rms(prec ) = 0.76105E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6835 6.5718 3.0779 2.4660 2.1509 1.0578 1.0578 0.9884 0.9884 0.9968 0.9968 1.0931 1.0931 0.9749 0.9749 0.7645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -38115.78048906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94549053 PAW double counting = 34693.33986640 -34023.68176676 entropy T*S EENTRO = 0.00325452 eigenvalues EBANDS = -2578.24612270 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56584985 eV energy without entropy = -445.56910436 energy(sigma->0) = -445.56693469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1208 total energy-change (2. order) :-0.5572737E-04 (-0.1013040E-05) number of electron 325.9999945 magnetization augmentation part 9.1681110 magnetization Broyden mixing: rms(total) = 0.36811E-03 rms(broyden)= 0.36780E-03 rms(prec ) = 0.45310E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6990 6.9936 3.0613 2.4115 2.4115 1.3896 1.3896 1.0409 1.0409 1.0241 1.0241 0.9130 0.9130 0.9565 0.8692 0.8726 0.8726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -38115.71104215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94702977 PAW double counting = 34692.76405952 -34023.10654506 entropy T*S EENTRO = 0.00325453 eigenvalues EBANDS = -2578.31657942 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56590557 eV energy without entropy = -445.56916011 energy(sigma->0) = -445.56699042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.4358778E-04 (-0.3861763E-06) number of electron 325.9999945 magnetization augmentation part 9.1680529 magnetization Broyden mixing: rms(total) = 0.32696E-03 rms(broyden)= 0.32686E-03 rms(prec ) = 0.38264E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7254 7.3723 3.2765 2.5303 2.2004 1.8707 1.0161 1.0161 0.9936 0.9936 1.1838 1.1838 1.0622 1.0622 0.9356 0.9356 0.8494 0.8494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -38115.60241701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94588590 PAW double counting = 34691.17662900 -34021.51874149 entropy T*S EENTRO = 0.00325446 eigenvalues EBANDS = -2578.42447727 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56594916 eV energy without entropy = -445.56920362 energy(sigma->0) = -445.56703398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.2876322E-04 (-0.2346046E-06) number of electron 325.9999945 magnetization augmentation part 9.1680514 magnetization Broyden mixing: rms(total) = 0.22362E-03 rms(broyden)= 0.22355E-03 rms(prec ) = 0.25808E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7573 7.6028 3.5937 2.6189 2.2779 2.2779 1.0387 1.0387 1.3198 1.3198 0.9370 0.9370 1.0111 1.0111 1.0143 0.9894 0.9894 0.8272 0.8272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -38115.51006237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94532839 PAW double counting = 34690.60806587 -34020.95037880 entropy T*S EENTRO = 0.00325443 eigenvalues EBANDS = -2578.51610269 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56597792 eV energy without entropy = -445.56923236 energy(sigma->0) = -445.56706274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.1935865E-04 (-0.3904634E-06) number of electron 325.9999945 magnetization augmentation part 9.1680808 magnetization Broyden mixing: rms(total) = 0.21878E-03 rms(broyden)= 0.21855E-03 rms(prec ) = 0.23597E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7199 7.7205 3.7013 2.7471 2.2606 2.2606 1.0034 1.0034 1.1947 1.1947 0.9817 0.9817 1.0898 1.0898 0.9365 0.9365 0.8940 0.8940 0.9406 0.8473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -38115.43222965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94481507 PAW double counting = 34690.46415079 -34020.80665668 entropy T*S EENTRO = 0.00325440 eigenvalues EBANDS = -2578.59324846 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56599728 eV energy without entropy = -445.56925169 energy(sigma->0) = -445.56708208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2961991E-05 (-0.9701385E-07) number of electron 325.9999945 magnetization augmentation part 9.1680808 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23405.97204303 -Hartree energ DENC = -38115.42340083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94503463 PAW double counting = 34690.49572503 -34020.83813424 entropy T*S EENTRO = 0.00325439 eigenvalues EBANDS = -2578.60239647 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56600025 eV energy without entropy = -445.56925464 energy(sigma->0) = -445.56708504 -------------------------------------------------------------------------------------------------------- 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 -89.3075 2 -89.3447 3 -89.3046 4 -89.3198 5 -89.6701 6 -89.6271 7 -89.2195 8 -89.6591 9 -89.2220 10 -89.6542 11 -91.6263 12 -89.2672 13 -89.3243 14 -89.2863 15 -89.3975 16 -89.5791 17 -89.6004 18 -89.3476 19 -89.6485 20 -89.3855 21 -89.6609 22 -89.3014 23 -89.3673 24 -89.3077 25 -89.3227 26 -89.8407 27 -89.6105 28 -89.1818 29 -89.6637 30 -89.2221 31 -89.6530 32 -89.2752 33 -89.3270 34 -89.2766 35 -89.3753 36 -89.4971 37 -89.7989 38 -89.3906 39 -89.6472 40 -89.3973 41 -89.6573 42 -91.4139 43 -77.0173 44 -76.5084 45 -76.4703 46 -76.4722 47 -76.4309 48 -76.4655 49 -76.4717 50 -76.4749 51 -76.5188 52 -76.4838 53 -76.4629 54 -76.4709 55 -76.4843 56 -76.8334 57 -76.4729 58 -76.4650 59 -39.6900 60 -39.7764 61 -39.8074 62 -39.6839 63 -40.5478 64 -39.8070 65 -39.7801 66 -40.6313 67 -39.6373 68 -39.7844 69 -39.8067 70 -39.7027 71 -39.8077 72 -39.7731 73 -38.9316 74 -71.1394 75 -81.5027 76 -81.4703 77 -81.3303 78 -82.0472 79 -78.9041 80 -82.0180 E-fermi : -0.0976 XC(G=0): -5.5282 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.5893 2.00000 2 -26.2937 2.00000 3 -25.8557 2.00000 4 -25.5299 2.00000 5 -25.3473 2.00000 6 -23.1485 2.00000 7 -21.2755 2.00000 8 -21.2017 2.00000 9 -21.1586 2.00000 10 -21.0734 2.00000 11 -20.8572 2.00000 12 -20.7993 2.00000 13 -20.7541 2.00000 14 -20.7030 2.00000 15 -20.6787 2.00000 16 -20.6729 2.00000 17 -20.6719 2.00000 18 -20.6689 2.00000 19 -20.6647 2.00000 20 -20.2341 2.00000 21 -20.1729 2.00000 22 -20.1389 2.00000 23 -16.4073 2.00000 24 -11.8859 2.00000 25 -11.2812 2.00000 26 -11.0813 2.00000 27 -10.8202 2.00000 28 -10.7742 2.00000 29 -10.6208 2.00000 30 -10.3952 2.00000 31 -10.3241 2.00000 32 -10.2268 2.00000 33 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2.00000 86 -5.9236 2.00000 87 -5.8637 2.00000 88 -5.7771 2.00000 89 -5.7183 2.00000 90 -5.6070 2.00000 91 -5.4670 2.00000 92 -5.3652 2.00000 93 -5.3355 2.00000 94 -5.2351 2.00000 95 -5.2135 2.00000 96 -5.1663 2.00000 97 -5.0944 2.00000 98 -5.0622 2.00000 99 -4.9270 2.00000 100 -4.8294 2.00000 101 -4.7971 2.00000 102 -4.7218 2.00000 103 -4.6161 2.00000 104 -4.5136 2.00000 105 -4.5053 2.00000 106 -4.4900 2.00000 107 -4.4838 2.00000 108 -4.3624 2.00000 109 -4.2989 2.00000 110 -4.2650 2.00000 111 -4.2334 2.00000 112 -4.2009 2.00000 113 -4.1789 2.00000 114 -4.1690 2.00000 115 -4.1502 2.00000 116 -4.0773 2.00000 117 -4.0584 2.00000 118 -4.0190 2.00000 119 -3.9849 2.00000 120 -3.8900 2.00000 121 -3.8770 2.00000 122 -3.7312 2.00000 123 -3.6966 2.00000 124 -3.6069 2.00000 125 -3.5921 2.00000 126 -3.4050 2.00000 127 -3.3150 2.00000 128 -3.2487 2.00000 129 -3.2431 2.00000 130 -3.2205 2.00000 131 -3.1293 2.00000 132 -3.0918 2.00000 133 -3.0596 2.00000 134 -3.0531 2.00000 135 -3.0350 2.00000 136 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-.162E+02 -.327E-03 -.850E-03 0.549E-03 0.375E+02 -.825E+03 -.539E+02 -.379E+02 0.873E+03 0.590E+02 0.412E+00 -.489E+02 -.512E+01 0.148E-03 -.827E-03 -.861E-04 -.233E+03 -.831E+03 0.316E+03 0.263E+03 0.844E+03 -.347E+03 -.299E+02 -.135E+02 0.301E+02 -.554E-04 -.114E-02 0.361E-03 ----------------------------------------------------------------------------------------------- -.588E+02 0.431E+02 0.271E+02 0.568E-13 0.114E-11 0.000E+00 0.588E+02 -.431E+02 -.270E+02 0.102E-02 -.116E-02 0.646E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50683 7.79097 0.68833 0.002132 0.010147 -0.054446 6.51246 9.75485 4.80969 -0.012573 0.013089 0.076214 0.75907 7.78621 2.08176 0.006768 0.014913 0.062420 0.75934 9.71424 3.45025 0.004527 0.005047 -0.046906 6.56195 13.69169 4.73400 0.004031 -0.064542 0.017177 0.78920 13.61650 3.33147 -0.069090 -0.079850 -0.036736 6.51226 11.62248 0.71678 0.007942 0.013018 -0.099648 6.47788 5.81743 4.78953 0.001631 0.018264 0.018174 0.76539 11.61634 2.07849 -0.030643 -0.021344 0.058379 0.72926 5.79858 3.40381 0.003468 0.020587 -0.011156 2.42766 16.59820 5.64150 0.225104 0.187752 0.079535 6.50903 7.79999 6.12923 0.004368 0.007356 -0.059333 6.50949 9.72954 10.16798 0.021921 0.021234 0.066052 0.76127 7.82442 7.51457 0.005936 0.026658 0.070581 0.76694 9.81120 8.81746 0.001207 0.010957 -0.111965 6.51360 13.61825 10.27485 0.108597 0.033117 -0.017057 0.79486 13.74191 8.94716 0.008338 -0.192616 0.129123 6.52102 11.74739 6.10739 0.006763 -0.037628 -0.083965 6.47778 5.79841 10.21296 0.005213 0.015931 0.014456 0.76451 11.81511 7.49593 0.007895 -0.008423 0.114030 0.73201 5.82398 8.83461 0.003692 0.033513 -0.028094 2.67541 7.79147 0.68897 -0.000991 -0.002173 -0.058997 2.67476 9.76621 4.80502 0.015565 -0.018626 0.088097 4.59093 7.79309 2.08204 0.000037 0.030645 0.064452 4.59716 9.71988 3.45645 -0.000956 0.021212 -0.059375 2.71957 13.62497 4.65721 -0.019239 0.151313 0.131035 4.65731 13.64891 3.34990 0.059536 -0.049404 -0.022947 2.69400 11.61282 0.74433 0.013942 -0.038449 -0.041054 2.64553 5.81400 4.78725 0.000257 0.032866 0.023877 4.61121 11.63684 2.10157 0.054374 -0.028367 0.015085 4.56222 5.80666 3.40472 -0.001488 0.013349 -0.008924 2.67368 7.80240 6.12475 -0.002948 0.016562 -0.073495 2.68290 9.73431 10.17650 -0.019755 -0.016287 0.068767 4.59045 7.80983 7.50835 -0.006278 0.005263 0.058005 4.59371 9.78336 8.81495 -0.004116 0.003260 -0.106298 2.67768 13.58515 10.31484 0.085496 -0.060605 0.063602 4.57554 13.64527 8.94622 0.066077 0.106233 -0.118292 2.67995 11.75888 6.11379 -0.017929 -0.180106 -0.045644 2.64768 5.79779 10.21451 -0.000782 0.017106 0.015258 4.60183 11.76308 7.48132 -0.005772 -0.039656 0.122939 4.56204 5.81601 8.83195 0.000636 0.021534 -0.021648 4.61782 16.68759 8.01168 -0.134540 -0.241997 -0.125431 2.73816 15.02124 5.62050 -0.307423 0.136633 -0.161719 0.85362 14.94594 2.29335 -0.039995 0.017353 -0.022992 2.56385 4.50948 5.85860 0.012872 0.017674 0.010831 0.64530 4.48594 2.34245 0.011892 0.010206 -0.009393 2.79295 14.92093 0.50171 0.011038 0.022087 0.066544 1.08985 15.26595 8.32961 0.085509 -0.286961 -0.012499 2.56213 4.48955 0.44336 0.011088 0.004610 0.010538 0.64797 4.53769 7.74190 0.011949 0.008560 -0.006685 6.57087 15.00530 5.77796 0.018018 -0.047213 0.002262 4.70257 14.97796 2.31222 -0.030887 -0.031678 -0.009942 6.39341 4.51452 5.86216 0.012568 0.001910 0.009754 4.47965 4.49602 2.34144 0.011023 0.000194 -0.011593 6.59847 14.94869 0.47768 -0.021681 0.009304 0.010055 4.55036 15.07351 8.05199 -0.004463 0.371401 -0.008085 6.39467 4.49026 0.44165 0.008863 0.002066 0.011584 4.47873 4.52490 7.74536 0.013265 0.000747 -0.009163 0.09321 15.02281 1.62843 0.019000 0.011394 0.034864 7.15297 4.43822 6.51679 -0.006903 0.000550 -0.006783 1.40321 4.40253 1.68833 -0.007288 0.002429 0.008237 2.02222 15.03427 1.14234 0.000823 0.023299 0.006055 0.40117 15.70244 7.80796 -0.316899 0.208066 -0.093424 7.15231 4.40564 1.09595 -0.006331 0.002068 -0.007879 1.40963 4.45060 7.09089 -0.007129 0.005064 0.009664 7.20719 15.72980 5.63247 -0.119347 0.065031 -0.082656 3.93597 15.03605 1.65152 0.013817 0.025244 0.009057 3.32286 4.42813 6.51297 -0.007852 0.008444 -0.009094 5.23734 4.41137 1.68734 -0.005777 0.001047 0.005448 5.84006 15.04419 1.13724 -0.013412 0.019665 0.011738 3.32005 4.40749 1.09750 -0.005303 0.000900 -0.005672 5.23921 4.44344 7.09216 -0.006369 0.000490 0.009015 3.30530 19.07866 7.11700 -0.023773 0.931745 0.045455 3.62518 17.41678 6.68538 -0.397861 -0.499072 0.482052 6.10259 17.21668 7.76757 -0.098765 -0.123236 0.040109 2.38985 17.21735 4.17168 0.223863 -0.057023 0.355162 4.13751 17.28700 9.39923 -0.192708 0.081773 -0.075162 0.96663 16.96181 6.21267 0.052129 -0.146938 -0.015550 3.29590 20.05540 7.22171 -0.048536 -0.846253 -0.034115 4.59395 17.73181 5.66159 0.752632 0.277565 -0.681863 ----------------------------------------------------------------------------------- total drift: 0.019219 0.020382 0.033198 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.5660002453 eV energy without entropy= -445.5692546382 energy(sigma->0) = -445.56708504 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.927 0.057 1.707 2 0.722 0.930 0.061 1.714 3 0.723 0.927 0.057 1.707 4 0.722 0.935 0.063 1.720 5 0.705 0.922 0.154 1.781 6 0.707 0.933 0.151 1.791 7 0.724 0.942 0.060 1.725 8 0.706 0.915 0.147 1.769 9 0.723 0.945 0.061 1.729 10 0.706 0.916 0.147 1.770 11 0.628 0.938 0.471 2.038 12 0.724 0.929 0.058 1.711 13 0.722 0.934 0.062 1.718 14 0.724 0.924 0.057 1.705 15 0.723 0.919 0.060 1.702 16 0.709 0.926 0.148 1.783 17 0.706 0.923 0.157 1.786 18 0.723 0.928 0.057 1.708 19 0.706 0.917 0.148 1.771 20 0.724 0.917 0.055 1.696 21 0.706 0.915 0.147 1.768 22 0.723 0.927 0.057 1.707 23 0.722 0.926 0.061 1.709 24 0.723 0.926 0.057 1.707 25 0.722 0.934 0.062 1.718 26 0.710 0.915 0.147 1.771 27 0.708 0.930 0.151 1.789 28 0.723 0.950 0.061 1.734 29 0.706 0.914 0.147 1.767 30 0.723 0.943 0.060 1.726 31 0.706 0.916 0.148 1.770 32 0.724 0.927 0.057 1.708 33 0.722 0.933 0.062 1.718 34 0.724 0.927 0.057 1.709 35 0.722 0.926 0.061 1.709 36 0.709 0.940 0.152 1.800 37 0.707 0.910 0.150 1.767 38 0.722 0.929 0.058 1.709 39 0.706 0.917 0.148 1.771 40 0.722 0.925 0.057 1.704 41 0.706 0.915 0.148 1.769 42 0.625 0.938 0.474 2.037 43 1.240 2.960 0.006 4.206 44 1.247 2.932 0.009 4.189 45 1.247 2.931 0.009 4.187 46 1.247 2.930 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.249 2.936 0.011 4.196 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.187 51 1.246 2.936 0.010 4.192 52 1.248 2.931 0.009 4.188 53 1.247 2.931 0.009 4.187 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.236 2.965 0.005 4.206 57 1.247 2.931 0.009 4.187 58 1.247 2.931 0.009 4.187 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 0.138 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 0.150 0.006 0.000 0.157 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.138 0.006 0.000 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.133 0.006 0.000 0.139 74 0.999 2.033 0.021 3.054 75 1.474 3.750 0.006 5.230 76 1.476 3.743 0.006 5.225 77 1.476 3.747 0.006 5.229 78 1.474 3.753 0.005 5.232 79 1.472 3.736 0.007 5.215 80 1.493 3.647 0.011 5.150 -------------------------------------------------- tot 61.80 110.41 4.96 177.18 total amount of memory used by VASP MPI-rank0 810230. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9215. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 714.109 User time (sec): 712.505 System time (sec): 1.604 Elapsed time (sec): 714.204 Maximum memory used (kb): 1571592. Average memory used (kb): N/A Minor page faults: 164276 Major page faults: 0 Voluntary context switches: 7639