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 17:51:58 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 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.39 6 0.104 0.538 0.308- 44 1.68 26 2.35 9 2.36 5 2.36 7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.38 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.338 0.658 0.521- 76 1.60 78 1.65 43 1.68 74 1.70 12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39 15 0.099 0.387 0.812- 33 2.36 13 2.36 14 2.36 20 2.37 16 0.850 0.538 0.948- 55 1.68 37 2.36 7 2.36 17 2.37 17 0.103 0.542 0.823- 48 1.63 36 2.36 16 2.37 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.37 1 2.38 20 0.099 0.465 0.694- 15 2.37 18 2.38 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.386 0.445- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.354 0.539 0.433- 43 1.66 6 2.35 27 2.35 38 2.35 27 0.605 0.538 0.308- 52 1.68 26 2.35 30 2.36 5 2.37 28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.38 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.349 0.384 0.939- 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 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.38 36 0.349 0.537 0.952- 47 1.67 37 2.34 28 2.34 17 2.36 37 0.596 0.540 0.824- 56 1.64 36 2.34 16 2.36 40 2.38 38 0.349 0.465 0.563- 26 2.35 23 2.37 40 2.38 20 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.599 0.465 0.692- 37 2.38 38 2.38 35 2.38 18 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.603 0.660 0.740- 77 1.61 75 1.62 56 1.65 74 1.70 43 0.353 0.592 0.522- 26 1.66 11 1.68 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.01 36 1.67 48 0.127 0.598 0.752- 63 0.97 17 1.63 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.714- 65 1.01 21 1.69 51 0.855 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.596 0.594 0.743- 37 1.64 42 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.028 0.622 0.737- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.939 0.623 0.519- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.434 0.748 0.656- 79 0.93 74 0.469 0.686 0.631- 42 1.70 11 1.70 75 0.806 0.675 0.720- 42 1.62 76 0.362 0.680 0.383- 11 1.60 77 0.558 0.680 0.877- 42 1.61 78 0.129 0.669 0.547- 11 1.65 79 0.413 0.783 0.680- 73 0.93 80 0.598 0.745 0.511- 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) 0.848309020 0.307026760 0.063057550 0.848953690 0.385107350 0.444843170 0.098306110 0.307007540 0.193030440 0.098647210 0.383137920 0.317876350 0.855777750 0.541130400 0.436812240 0.104320330 0.537592890 0.307781780 0.850300900 0.458910540 0.063880190 0.845063100 0.229276240 0.442177920 0.099916470 0.458516020 0.193492610 0.094908300 0.228529880 0.313899260 0.338328690 0.658345680 0.521405210 0.848750040 0.307668560 0.564493180 0.849015760 0.383466560 0.939016490 0.098881620 0.308160020 0.693724320 0.099480520 0.386549440 0.812091090 0.849581710 0.537968500 0.947959690 0.102608930 0.542381520 0.822626230 0.850066840 0.464008300 0.563203600 0.844965750 0.228456360 0.942739430 0.099244570 0.465473240 0.693758180 0.095109660 0.229281050 0.814928690 0.348320240 0.307042940 0.063059020 0.348431960 0.385631400 0.444976910 0.598267010 0.306924240 0.192896960 0.598720090 0.383114580 0.317887640 0.354296810 0.539077220 0.432729600 0.605356280 0.538200110 0.308201570 0.349869940 0.458201470 0.065935660 0.345044280 0.229112340 0.441973350 0.600614700 0.458768720 0.193776060 0.595129210 0.228598840 0.313974620 0.348613410 0.307760480 0.564105070 0.349313080 0.383540760 0.939415560 0.598524370 0.307938770 0.693598210 0.598855100 0.385912700 0.812275560 0.349452060 0.536714290 0.951526090 0.596150450 0.539631050 0.824223720 0.348754050 0.464650100 0.562856290 0.345105070 0.228416760 0.942766130 0.599041210 0.464604980 0.692482260 0.595055850 0.229197930 0.814798480 0.603026060 0.659723280 0.739919770 0.352998720 0.592275010 0.521919640 0.111244630 0.589589890 0.211811400 0.334005450 0.177899810 0.541232860 0.083671020 0.176872170 0.215936980 0.362506170 0.588523380 0.047007210 0.126895590 0.598480910 0.751809580 0.333800590 0.176909540 0.041113740 0.083997300 0.178490250 0.714477760 0.854671040 0.593673530 0.526414260 0.614449000 0.589779450 0.211271580 0.833809580 0.178108250 0.541494910 0.583966100 0.177002730 0.215887350 0.861509660 0.589573760 0.045164350 0.596166760 0.594482390 0.743453440 0.833901930 0.176947990 0.041042340 0.583914940 0.178314630 0.714694210 0.011376990 0.593453630 0.151295580 0.933147420 0.174657790 0.601560290 0.182715890 0.173236790 0.155854020 0.262461610 0.593938930 0.106337160 0.028286930 0.621585010 0.737406710 0.932921910 0.173333450 0.101167940 0.183463450 0.174858050 0.654550000 0.939043000 0.622513430 0.518520810 0.512925900 0.593989320 0.152507820 0.433255640 0.174367950 0.601333310 0.682946260 0.173384280 0.155760210 0.761469060 0.594376800 0.105215270 0.432834140 0.173314550 0.101215250 0.683296320 0.174777110 0.654671960 0.434224150 0.747713240 0.656394360 0.468731040 0.685731200 0.631341890 0.806317200 0.674648040 0.720136240 0.361765090 0.679707710 0.383497090 0.557895690 0.680322430 0.877112040 0.128567190 0.668671890 0.547354580 0.412825450 0.782673900 0.679580680 0.597585650 0.745497430 0.510530440 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) 0.84830902 0.30702676 0.06305755 0.84895369 0.38510735 0.44484317 0.09830611 0.30700754 0.19303044 0.09864721 0.38313792 0.31787635 0.85577775 0.54113040 0.43681224 0.10432033 0.53759289 0.30778178 0.85030090 0.45891054 0.06388019 0.84506310 0.22927624 0.44217792 0.09991647 0.45851602 0.19349261 0.09490830 0.22852988 0.31389926 0.33832869 0.65834568 0.52140521 0.84875004 0.30766856 0.56449318 0.84901576 0.38346656 0.93901649 0.09888162 0.30816002 0.69372432 0.09948052 0.38654944 0.81209109 0.84958171 0.53796850 0.94795969 0.10260893 0.54238152 0.82262623 0.85006684 0.46400830 0.56320360 0.84496575 0.22845636 0.94273943 0.09924457 0.46547324 0.69375818 0.09510966 0.22928105 0.81492869 0.34832024 0.30704294 0.06305902 0.34843196 0.38563140 0.44497691 0.59826701 0.30692424 0.19289696 0.59872009 0.38311458 0.31788764 0.35429681 0.53907722 0.43272960 0.60535628 0.53820011 0.30820157 0.34986994 0.45820147 0.06593566 0.34504428 0.22911234 0.44197335 0.60061470 0.45876872 0.19377606 0.59512921 0.22859884 0.31397462 0.34861341 0.30776048 0.56410507 0.34931308 0.38354076 0.93941556 0.59852437 0.30793877 0.69359821 0.59885510 0.38591270 0.81227556 0.34945206 0.53671429 0.95152609 0.59615045 0.53963105 0.82422372 0.34875405 0.46465010 0.56285629 0.34510507 0.22841676 0.94276613 0.59904121 0.46460498 0.69248226 0.59505585 0.22919793 0.81479848 0.60302606 0.65972328 0.73991977 0.35299872 0.59227501 0.52191964 0.11124463 0.58958989 0.21181140 0.33400545 0.17789981 0.54123286 0.08367102 0.17687217 0.21593698 0.36250617 0.58852338 0.04700721 0.12689559 0.59848091 0.75180958 0.33380059 0.17690954 0.04111374 0.08399730 0.17849025 0.71447776 0.85467104 0.59367353 0.52641426 0.61444900 0.58977945 0.21127158 0.83380958 0.17810825 0.54149491 0.58396610 0.17700273 0.21588735 0.86150966 0.58957376 0.04516435 0.59616676 0.59448239 0.74345344 0.83390193 0.17694799 0.04104234 0.58391494 0.17831463 0.71469421 0.01137699 0.59345363 0.15129558 0.93314742 0.17465779 0.60156029 0.18271589 0.17323679 0.15585402 0.26246161 0.59393893 0.10633716 0.02828693 0.62158501 0.73740671 0.93292191 0.17333345 0.10116794 0.18346345 0.17485805 0.65455000 0.93904300 0.62251343 0.51852081 0.51292590 0.59398932 0.15250782 0.43325564 0.17436795 0.60133331 0.68294626 0.17338428 0.15576021 0.76146906 0.59437680 0.10521527 0.43283414 0.17331455 0.10121525 0.68329632 0.17477711 0.65467196 0.43422415 0.74771324 0.65639436 0.46873104 0.68573120 0.63134189 0.80631720 0.67464804 0.72013624 0.36176509 0.67970771 0.38349709 0.55789569 0.68032243 0.87711204 0.12856719 0.66867189 0.54735458 0.41282545 0.78267390 0.67958068 0.59758565 0.74549743 0.51053044 position of ions in cartesian coordinates (Angst): 6.50067685 7.77582113 0.68337106 6.50561702 9.75330577 4.82088109 0.75332955 7.77533436 2.09192107 0.75594343 9.70342759 3.44490865 6.55791048 13.70477674 4.73384782 0.79941712 13.61518505 3.33551117 6.51594083 11.62246012 0.69228623 6.47580304 5.80669591 4.79199709 0.76566990 11.61246843 2.09692972 0.72729179 5.78779345 3.40180789 2.59264658 16.67339436 5.65060383 6.50405643 7.79207548 6.11755936 6.50609267 9.71175079 10.17636585 0.75773974 7.80452230 7.51807082 0.76232917 9.78982843 8.80084229 6.51042960 13.62469782 10.27328563 0.78630249 13.73646285 8.91501434 6.51414720 11.75156701 6.10358385 6.47505704 5.78593146 10.21671232 0.76052106 11.78866837 7.51843777 0.72883484 5.80681773 8.83159409 2.66921283 7.77623091 0.68338700 2.67006895 9.76657796 4.82233047 4.58457992 7.77322469 2.09047451 4.58805192 9.70283648 3.44503101 2.71501188 13.65277749 4.68960318 4.63890571 13.63056363 3.34006055 2.68108834 11.60450207 0.71456189 2.64410882 5.80254495 4.78978011 4.60257051 11.61886836 2.10000154 4.56053465 5.78953994 3.40262459 2.67145942 7.79440347 6.11335331 2.67682106 9.71363000 10.18069067 4.58655210 7.79891888 7.51670414 4.58908652 9.77370222 8.80284144 2.67788608 13.59293345 10.31193563 4.56836051 13.66680390 8.93232675 2.67253716 11.76782136 6.09981996 2.64457466 5.78492855 10.21700167 4.59051270 11.76667864 7.50461030 4.55997248 5.80471261 8.83018298 4.62104900 16.70828373 8.01870293 2.70506449 15.00007536 5.65617884 0.85247872 14.93207147 2.29545521 2.55951716 4.50552617 5.86548122 0.64117939 4.47949995 2.34016520 2.77792103 14.90506083 0.50942936 0.97241360 15.15724722 8.14755589 2.55794730 4.48044639 0.44556029 0.64367971 4.52047977 7.74298125 6.54942965 15.03549456 5.70488820 4.70858413 14.93687231 2.28960504 6.38956619 4.51080516 5.86832113 4.47499062 4.48280654 2.33962734 6.60183468 14.93166296 0.48945780 4.56848550 15.05597991 8.05699823 6.39027388 4.48142018 0.44478651 4.47459858 4.51603198 7.74532697 0.08718301 15.02992532 1.63962954 7.15080199 4.42341812 6.51926527 1.40017014 4.38742959 1.68903054 2.01126956 15.04221613 1.15240345 0.21676557 15.74238628 7.99146824 7.14907389 4.38987762 1.09638327 1.40589876 4.42848995 7.09352853 7.19598041 15.76589963 5.61934483 3.93060246 15.04349232 1.65276690 3.32008129 4.41607758 6.51680543 5.23348549 4.39116495 1.68801389 5.83521355 15.05330571 1.14024524 3.31685130 4.38939896 1.09689598 5.23616803 4.42644004 7.09485025 3.32750308 18.93673506 7.11351634 3.59193283 17.36696552 6.84201621 6.17888934 17.08627119 7.80430367 2.77224206 17.21441341 4.15605767 4.27521046 17.22998193 9.50549123 0.98522323 16.93491802 5.93182390 3.16352271 19.82215573 7.36479252 4.57935859 18.88061701 5.53275112 -------------------------------------------------------------------------------------------------------- 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 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. 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 2358 Maximum index for augmentation-charges 4209 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2086609E+04 (-0.1160997E+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 = 22662.68455196 -Hartree energ DENC = -36845.56879768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.42435549 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00131118 eigenvalues EBANDS = -540.01987800 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2086.60889583 eV energy without entropy = 2086.60758465 energy(sigma->0) = 2086.60845877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2227077E+04 (-0.2137439E+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 = 22662.68455196 -Hartree energ DENC = -36845.56879768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.42435549 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00642708 eigenvalues EBANDS = -2767.08899700 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.46796142 eV energy without entropy = -140.46153434 energy(sigma->0) = -140.46581906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3250895E+03 (-0.3216155E+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 = 22662.68455196 -Hartree energ DENC = -36845.56879768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.42435549 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03475984 eigenvalues EBANDS = -3092.15013584 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.55743303 eV energy without entropy = -465.52267319 energy(sigma->0) = -465.54584641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1250097E+02 (-0.1244993E+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 = 22662.68455196 -Hartree energ DENC = -36845.56879768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.42435549 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03255686 eigenvalues EBANDS = -3104.65330899 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.05840320 eV energy without entropy = -478.02584633 energy(sigma->0) = -478.04755091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.4601974E+00 (-0.4599808E+00) number of electron 325.9999802 magnetization augmentation part 12.2494636 magnetization Broyden mixing: rms(total) = 0.42793E+01 rms(broyden)= 0.42760E+01 rms(prec ) = 0.44767E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -36845.56879768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.42435549 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03259447 eigenvalues EBANDS = -3105.11346880 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.51860061 eV energy without entropy = -478.48600615 energy(sigma->0) = -478.50773579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.3063235E+02 (-0.1476293E+02) number of electron 325.9999764 magnetization augmentation part 8.4089725 magnetization Broyden mixing: rms(total) = 0.38423E+01 rms(broyden)= 0.38403E+01 rms(prec ) = 0.41461E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5797 0.5797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37243.09074409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09175412 PAW double counting = 19871.43193299 -19202.64285990 entropy T*S EENTRO = -0.02086480 eigenvalues EBANDS = -2697.22189066 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.88624616 eV energy without entropy = -447.86538136 energy(sigma->0) = -447.87929123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.6356711E+01 (-0.2866937E+02) number of electron 325.9999845 magnetization augmentation part 9.4203546 magnetization Broyden mixing: rms(total) = 0.20845E+01 rms(broyden)= 0.20820E+01 rms(prec ) = 0.22031E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7724 1.1488 0.3959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37273.20008754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88748242 PAW double counting = 23818.54076439 -23148.47763957 entropy T*S EENTRO = -0.02846841 eigenvalues EBANDS = -2674.53143462 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.24295715 eV energy without entropy = -454.21448874 energy(sigma->0) = -454.23346768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.5994265E+01 (-0.8917458E+00) number of electron 325.9999842 magnetization augmentation part 9.5042555 magnetization Broyden mixing: rms(total) = 0.12935E+01 rms(broyden)= 0.12933E+01 rms(prec ) = 0.14045E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1585 0.4486 0.9557 2.0711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37315.97483571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.15887326 PAW double counting = 29011.92059069 -28342.38582847 entropy T*S EENTRO = 0.01549047 eigenvalues EBANDS = -2629.54940815 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.24869174 eV energy without entropy = -448.26418221 energy(sigma->0) = -448.25385523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.1856136E+01 (-0.2541403E+01) number of electron 325.9999819 magnetization augmentation part 8.9658037 magnetization Broyden mixing: rms(total) = 0.96577E+00 rms(broyden)= 0.96125E+00 rms(prec ) = 0.10365E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9389 2.0587 0.9872 0.4279 0.2817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37344.15411388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.28589859 PAW double counting = 34878.34222274 -34209.87842777 entropy T*S EENTRO = 0.01525694 eigenvalues EBANDS = -2604.56981812 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.39255534 eV energy without entropy = -446.40781228 energy(sigma->0) = -446.39764098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.8481491E+00 (-0.3974834E+00) number of electron 325.9999813 magnetization augmentation part 8.9027089 magnetization Broyden mixing: rms(total) = 0.10116E+01 rms(broyden)= 0.10107E+01 rms(prec ) = 0.10715E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8422 2.0020 0.9796 0.4395 0.3949 0.3949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37345.29605391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.39018416 PAW double counting = 35031.18917640 -34362.57937576 entropy T*S EENTRO = 0.02203587 eigenvalues EBANDS = -2602.83679917 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54440625 eV energy without entropy = -445.56644211 energy(sigma->0) = -445.55175153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.6612418E+00 (-0.5965546E-01) number of electron 325.9999820 magnetization augmentation part 8.9989085 magnetization Broyden mixing: rms(total) = 0.72818E+00 rms(broyden)= 0.72782E+00 rms(prec ) = 0.79060E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8822 1.8300 0.9479 0.8646 0.8646 0.4571 0.3291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37344.37724927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.09590873 PAW double counting = 34661.24478853 -33992.36238528 entropy T*S EENTRO = 0.02108553 eigenvalues EBANDS = -2603.07173884 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.88316443 eV energy without entropy = -444.90424996 energy(sigma->0) = -444.89019294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.6025002E-01 (-0.9115535E+00) number of electron 325.9999834 magnetization augmentation part 9.4547948 magnetization Broyden mixing: rms(total) = 0.70574E+00 rms(broyden)= 0.69977E+00 rms(prec ) = 0.81467E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8984 2.1106 0.9506 0.9506 0.7668 0.7668 0.4441 0.2996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37343.90000904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.58802491 PAW double counting = 33810.63406664 -33141.27086143 entropy T*S EENTRO = -0.02100881 eigenvalues EBANDS = -2603.54005288 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.94341445 eV energy without entropy = -444.92240564 energy(sigma->0) = -444.93641151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.5899702E+00 (-0.7314423E-01) number of electron 325.9999818 magnetization augmentation part 9.0357834 magnetization Broyden mixing: rms(total) = 0.54199E+00 rms(broyden)= 0.53569E+00 rms(prec ) = 0.57429E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8874 2.2069 1.1275 1.1275 0.6261 0.6261 0.6609 0.4243 0.2998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37346.31462302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.73955156 PAW double counting = 34617.78568145 -33948.49061930 entropy T*S EENTRO = 0.00964802 eigenvalues EBANDS = -2601.64950908 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35344421 eV energy without entropy = -444.36309223 energy(sigma->0) = -444.35666022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.1792804E+00 (-0.1503752E+00) number of electron 325.9999827 magnetization augmentation part 9.2307921 magnetization Broyden mixing: rms(total) = 0.19981E+00 rms(broyden)= 0.19571E+00 rms(prec ) = 0.22853E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9989 2.2675 2.2675 0.7411 0.7411 0.8732 0.8732 0.5292 0.4064 0.2909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37346.18563871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.88017148 PAW double counting = 34467.39560854 -33797.91588027 entropy T*S EENTRO = -0.06039441 eigenvalues EBANDS = -2601.85445656 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17416376 eV energy without entropy = -444.11376935 energy(sigma->0) = -444.15403229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1236863E+00 (-0.3266146E-01) number of electron 325.9999831 magnetization augmentation part 9.3463202 magnetization Broyden mixing: rms(total) = 0.55495E+00 rms(broyden)= 0.55347E+00 rms(prec ) = 0.61354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9031 2.2689 2.2689 0.8717 0.8717 0.7374 0.7374 0.5340 0.4078 0.2914 0.0414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37338.59872115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.74165872 PAW double counting = 34232.91514485 -33563.25872504 entropy T*S EENTRO = -0.05284537 eigenvalues EBANDS = -2609.61078823 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29785007 eV energy without entropy = -444.24500469 energy(sigma->0) = -444.28023494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.8737107E-01 (-0.2742328E-02) number of electron 325.9999830 magnetization augmentation part 9.3363057 magnetization Broyden mixing: rms(total) = 0.46452E+00 rms(broyden)= 0.46451E+00 rms(prec ) = 0.51739E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8802 2.1579 2.1579 0.9089 0.9089 0.7602 0.7602 0.5855 0.4147 0.2934 0.3675 0.3675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37338.56389477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.77523482 PAW double counting = 34257.10331861 -33587.45451809 entropy T*S EENTRO = -0.05836801 eigenvalues EBANDS = -2609.57867772 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21047900 eV energy without entropy = -444.15211099 energy(sigma->0) = -444.19102299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2320 total energy-change (2. order) : 0.7662444E-01 (-0.4799990E-01) number of electron 325.9999824 magnetization augmentation part 9.1658093 magnetization Broyden mixing: rms(total) = 0.12921E+00 rms(broyden)= 0.12518E+00 rms(prec ) = 0.13261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8518 2.1224 1.4730 1.4730 1.0417 0.7403 0.7403 0.5587 0.5587 0.6159 0.4240 0.2949 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37338.60952213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94250052 PAW double counting = 34428.09119223 -33758.49753621 entropy T*S EENTRO = -0.06277974 eigenvalues EBANDS = -2609.56413539 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13385456 eV energy without entropy = -444.07107482 energy(sigma->0) = -444.11292798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.3960809E-01 (-0.6034067E-02) number of electron 325.9999825 magnetization augmentation part 9.2194831 magnetization Broyden mixing: rms(total) = 0.96563E-01 rms(broyden)= 0.95449E-01 rms(prec ) = 0.11097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9081 2.1466 1.8639 1.8639 0.7688 0.7688 0.8855 0.8855 0.6886 0.5060 0.5060 0.4326 0.2953 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37340.55310228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96117199 PAW double counting = 34528.59893430 -33859.03756245 entropy T*S EENTRO = -0.04482076 eigenvalues EBANDS = -2607.66450961 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17346264 eV energy without entropy = -444.12864189 energy(sigma->0) = -444.15852239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1382820E-01 (-0.7757907E-03) number of electron 325.9999826 magnetization augmentation part 9.2164265 magnetization Broyden mixing: rms(total) = 0.10582E+00 rms(broyden)= 0.10582E+00 rms(prec ) = 0.11993E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9662 2.4987 2.1360 2.1360 0.7318 0.7318 0.9016 0.9016 0.7653 0.7653 0.5204 0.5204 0.4303 0.2953 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37339.53666902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00812337 PAW double counting = 34541.72242006 -33872.15636258 entropy T*S EENTRO = -0.05119031 eigenvalues EBANDS = -2608.74003853 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18729085 eV energy without entropy = -444.13610054 energy(sigma->0) = -444.17022741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2352 total energy-change (2. order) :-0.1794524E-02 (-0.6959203E-02) number of electron 325.9999823 magnetization augmentation part 9.1460547 magnetization Broyden mixing: rms(total) = 0.86911E-01 rms(broyden)= 0.85670E-01 rms(prec ) = 0.95120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9970 2.5481 2.2982 2.2982 1.0762 1.0762 0.7428 0.7428 0.8285 0.8285 0.5011 0.5011 0.5960 0.4293 0.2953 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37338.48423131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07349626 PAW double counting = 34600.39663204 -33930.85821849 entropy T*S EENTRO = -0.02827955 eigenvalues EBANDS = -2609.85491049 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18908537 eV energy without entropy = -444.16080583 energy(sigma->0) = -444.17965886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.3484498E-02 (-0.5022125E-03) number of electron 325.9999823 magnetization augmentation part 9.1467357 magnetization Broyden mixing: rms(total) = 0.84516E-01 rms(broyden)= 0.84467E-01 rms(prec ) = 0.93537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9936 2.6419 2.3597 2.3597 1.1126 1.1126 0.7428 0.7428 0.7060 0.7060 0.7794 0.7014 0.5070 0.5070 0.4301 0.2953 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37337.67376416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06453299 PAW double counting = 34582.63322625 -33913.09455862 entropy T*S EENTRO = -0.02984122 eigenvalues EBANDS = -2610.65859128 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19256987 eV energy without entropy = -444.16272865 energy(sigma->0) = -444.18262280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.7711132E-03 (-0.7215586E-04) number of electron 325.9999823 magnetization augmentation part 9.1516371 magnetization Broyden mixing: rms(total) = 0.75453E-01 rms(broyden)= 0.75453E-01 rms(prec ) = 0.83422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0684 2.8249 2.5144 2.5144 1.3646 1.3646 0.7414 0.7414 0.9790 0.9790 0.7990 0.7990 0.5071 0.5071 0.6089 0.4297 0.2953 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37337.38081781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06127441 PAW double counting = 34568.27093258 -33898.72980838 entropy T*S EENTRO = -0.03146517 eigenvalues EBANDS = -2610.94834055 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19179876 eV energy without entropy = -444.16033359 energy(sigma->0) = -444.18131037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.1444732E-03 (-0.1108686E-02) number of electron 325.9999824 magnetization augmentation part 9.1818460 magnetization Broyden mixing: rms(total) = 0.13343E-01 rms(broyden)= 0.11510E-01 rms(prec ) = 0.13393E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0708 2.9044 2.4449 2.4449 1.4866 1.4866 1.0380 1.0380 0.7432 0.7432 0.8251 0.8251 0.5065 0.5065 0.7525 0.6105 0.4297 0.2953 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37336.68916930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03343568 PAW double counting = 34522.12207320 -33852.56700880 entropy T*S EENTRO = -0.04459922 eigenvalues EBANDS = -2611.61310094 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19194323 eV energy without entropy = -444.14734401 energy(sigma->0) = -444.17707682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3307393E-02 (-0.1050434E-03) number of electron 325.9999824 magnetization augmentation part 9.1787215 magnetization Broyden mixing: rms(total) = 0.46271E-02 rms(broyden)= 0.45339E-02 rms(prec ) = 0.51874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1084 3.4806 2.5133 2.5133 1.6388 1.6388 1.0530 1.0530 0.7425 0.7425 0.8029 0.8029 0.7704 0.7704 0.5068 0.5068 0.6062 0.4297 0.2953 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37336.36036794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03166567 PAW double counting = 34524.84564827 -33855.29019990 entropy T*S EENTRO = -0.04396231 eigenvalues EBANDS = -2611.94446058 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19525062 eV energy without entropy = -444.15128831 energy(sigma->0) = -444.18059652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1319127E-02 (-0.6321298E-04) number of electron 325.9999824 magnetization augmentation part 9.1853840 magnetization Broyden mixing: rms(total) = 0.16784E-01 rms(broyden)= 0.16741E-01 rms(prec ) = 0.19044E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1644 4.1950 2.4086 2.4086 1.8611 1.8611 1.1748 1.1748 1.1142 0.7422 0.7422 0.8430 0.8430 0.5068 0.5068 0.4297 0.6991 0.6991 0.5902 0.2953 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37336.11357289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02878848 PAW double counting = 34528.52207779 -33858.96717475 entropy T*S EENTRO = -0.04505693 eigenvalues EBANDS = -2612.18805762 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19656975 eV energy without entropy = -444.15151282 energy(sigma->0) = -444.18155077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.5298067E-03 (-0.2695165E-04) number of electron 325.9999824 magnetization augmentation part 9.1814101 magnetization Broyden mixing: rms(total) = 0.12095E-01 rms(broyden)= 0.12059E-01 rms(prec ) = 0.13290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1746 4.5883 2.4998 2.4998 1.7981 1.7981 1.5447 1.1154 1.1154 0.7431 0.7431 0.8105 0.8105 0.7998 0.5069 0.5069 0.6382 0.6149 0.6149 0.4297 0.2953 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37335.79646974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03084227 PAW double counting = 34536.13589937 -33866.58085928 entropy T*S EENTRO = -0.04649044 eigenvalues EBANDS = -2612.50644790 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19709956 eV energy without entropy = -444.15060911 energy(sigma->0) = -444.18160274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1424 total energy-change (2. order) :-0.2320492E-03 (-0.4053243E-05) number of electron 325.9999824 magnetization augmentation part 9.1816688 magnetization Broyden mixing: rms(total) = 0.14821E-01 rms(broyden)= 0.14812E-01 rms(prec ) = 0.16279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2149 5.0058 2.4477 2.4477 2.0862 1.8009 1.8009 1.0466 1.0466 0.9886 0.9886 0.7423 0.7423 0.8306 0.8306 0.5068 0.5068 0.6986 0.6986 0.4297 0.5946 0.2953 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37335.74787405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03234627 PAW double counting = 34538.61349817 -33869.05762986 entropy T*S EENTRO = -0.04721576 eigenvalues EBANDS = -2612.55688254 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19733161 eV energy without entropy = -444.15011585 energy(sigma->0) = -444.18159302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.9772441E-04 (-0.1281452E-04) number of electron 325.9999824 magnetization augmentation part 9.1823481 magnetization Broyden mixing: rms(total) = 0.15658E-01 rms(broyden)= 0.15656E-01 rms(prec ) = 0.17495E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2260 5.5568 2.6872 2.2514 2.2514 1.7910 1.7910 0.9862 0.9862 1.0357 1.0357 0.7424 0.7424 0.8227 0.8227 0.5068 0.5068 0.2953 0.4297 0.7884 0.6844 0.6844 0.6070 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37335.73074734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03386150 PAW double counting = 34540.49796745 -33870.94093918 entropy T*S EENTRO = -0.04689556 eigenvalues EBANDS = -2612.57710236 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19742933 eV energy without entropy = -444.15053377 energy(sigma->0) = -444.18179748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1304 total energy-change (2. order) : 0.3335272E-04 (-0.8629208E-05) number of electron 325.9999824 magnetization augmentation part 9.1801589 magnetization Broyden mixing: rms(total) = 0.87784E-02 rms(broyden)= 0.87586E-02 rms(prec ) = 0.97999E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 6.1680 2.6437 2.2492 2.2492 1.9487 1.9487 1.0057 1.0057 1.0469 1.0469 0.7425 0.7425 1.0809 0.8978 0.8978 0.5068 0.5068 0.2953 0.4297 0.8307 0.6965 0.6965 0.6002 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37335.63573625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03279377 PAW double counting = 34539.88512100 -33870.32833591 entropy T*S EENTRO = -0.04587484 eigenvalues EBANDS = -2612.67178991 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19739598 eV energy without entropy = -444.15152114 energy(sigma->0) = -444.18210436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1592 total energy-change (2. order) :-0.1244954E-03 (-0.7205153E-05) number of electron 325.9999824 magnetization augmentation part 9.1782991 magnetization Broyden mixing: rms(total) = 0.29415E-02 rms(broyden)= 0.28777E-02 rms(prec ) = 0.32387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2973 6.5667 2.5916 2.3660 2.3660 2.0900 2.0900 1.0389 1.0389 1.2217 1.2217 0.7424 0.7424 0.9684 0.9684 0.8907 0.8907 0.5068 0.5068 0.7299 0.7299 0.4297 0.6450 0.6016 0.2953 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37335.57486094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03360574 PAW double counting = 34539.50596750 -33869.95029675 entropy T*S EENTRO = -0.04502171 eigenvalues EBANDS = -2612.73334048 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19752047 eV energy without entropy = -444.15249876 energy(sigma->0) = -444.18251324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.9383819E-04 (-0.1851266E-05) number of electron 325.9999824 magnetization augmentation part 9.1772408 magnetization Broyden mixing: rms(total) = 0.70723E-03 rms(broyden)= 0.63121E-03 rms(prec ) = 0.68914E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3207 6.7957 2.7031 2.7031 2.1804 2.1804 2.2951 1.3561 1.3561 0.9919 0.9919 0.7424 0.7424 0.9893 0.9893 0.5068 0.5068 0.8428 0.8428 0.9175 0.4297 0.7306 0.7306 0.7248 0.6012 0.2953 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37335.53999203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03406834 PAW double counting = 34539.06067965 -33869.50562136 entropy T*S EENTRO = -0.04473045 eigenvalues EBANDS = -2612.76844462 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19761431 eV energy without entropy = -444.15288386 energy(sigma->0) = -444.18270416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.4224484E-04 (-0.1038055E-05) number of electron 325.9999824 magnetization augmentation part 9.1764058 magnetization Broyden mixing: rms(total) = 0.20971E-02 rms(broyden)= 0.20844E-02 rms(prec ) = 0.23620E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 7.2031 3.1895 2.5221 2.2758 2.2758 1.8029 1.8029 1.1662 1.1662 0.9962 0.9962 1.2036 0.7424 0.7424 1.0971 0.8692 0.8692 0.5068 0.5068 0.2953 0.4297 0.8133 0.7942 0.7942 0.6947 0.6009 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37335.49186192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03372189 PAW double counting = 34538.68703266 -33869.13212861 entropy T*S EENTRO = -0.04446939 eigenvalues EBANDS = -2612.81637735 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19765656 eV energy without entropy = -444.15318717 energy(sigma->0) = -444.18283343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1485760E-04 (-0.4129687E-06) number of electron 325.9999824 magnetization augmentation part 9.1768845 magnetization Broyden mixing: rms(total) = 0.12868E-02 rms(broyden)= 0.12853E-02 rms(prec ) = 0.14367E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3331 7.1986 3.3200 2.2350 2.2350 2.3588 2.0128 1.5243 1.5243 1.0187 1.0187 1.1514 1.1514 0.7424 0.7424 1.0978 0.8730 0.8730 0.5068 0.5068 0.8130 0.8130 0.2953 0.4297 0.7077 0.7077 0.6756 0.6015 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37335.47093566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03287005 PAW double counting = 34538.39727224 -33868.84238749 entropy T*S EENTRO = -0.04442483 eigenvalues EBANDS = -2612.83649189 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19767141 eV energy without entropy = -444.15324658 energy(sigma->0) = -444.18286314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4188227E-05 (-0.1312092E-06) number of electron 325.9999824 magnetization augmentation part 9.1768845 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22662.68455196 -Hartree energ DENC = -37335.46189642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03274910 PAW double counting = 34538.40843061 -33868.85334106 entropy T*S EENTRO = -0.04452918 eigenvalues EBANDS = -2612.84551482 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19767560 eV energy without entropy = -444.15314642 energy(sigma->0) = -444.18283254 -------------------------------------------------------------------------------------------------------- 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 -89.9333 2 -89.9557 3 -89.9307 4 -89.9257 5 -90.0575 6 -90.0662 7 -89.7880 8 -90.2623 9 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-.568E-13 -.182E-11 0.171E-12 0.756E+02 -.571E+02 -.220E+02 0.962E-02 0.102E+00 -.164E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50068 7.77582 0.68337 0.005065 0.005528 -0.004072 6.50562 9.75331 4.82088 -0.030800 0.039661 -0.004074 0.75333 7.77533 2.09192 0.004751 -0.007321 0.010824 0.75594 9.70343 3.44491 -0.004987 0.026131 0.019064 6.55791 13.70478 4.73385 0.008354 -0.027893 -0.011343 0.79942 13.61519 3.33551 -0.163997 -0.074632 -0.118295 6.51594 11.62246 0.69229 -0.022558 -0.031597 0.055537 6.47580 5.80670 4.79200 0.004083 -0.001308 0.017511 0.76567 11.61247 2.09693 -0.062563 -0.002837 -0.079472 0.72729 5.78779 3.40181 0.004964 -0.006889 -0.005302 2.59265 16.67339 5.65060 -0.331891 -0.051081 0.097927 6.50406 7.79208 6.11756 0.004430 -0.014323 0.001806 6.50609 9.71175 10.17637 0.016974 0.082038 -0.012082 0.75774 7.80452 7.51807 0.004401 0.011503 0.021783 0.76233 9.78983 8.80084 -0.001088 -0.065839 0.024715 6.51043 13.62470 10.27329 0.165931 -0.024945 0.092863 0.78630 13.73646 8.91501 -0.149183 -0.717423 0.412499 6.51415 11.75157 6.10358 -0.003965 0.010307 -0.053071 6.47506 5.78593 10.21671 0.009114 -0.012931 0.002345 0.76052 11.78867 7.51844 -0.007035 0.026835 -0.020163 0.72883 5.80682 8.83159 0.003312 0.015380 -0.035725 2.66921 7.77623 0.68339 -0.008522 -0.018214 -0.012344 2.67007 9.76658 4.82233 0.031559 -0.034709 -0.013149 4.58458 7.77322 2.09047 -0.001456 0.031699 0.026493 4.58805 9.70284 3.44503 0.005276 0.044731 0.012287 2.71501 13.65278 4.68960 -0.014995 0.533811 0.310016 4.63891 13.63056 3.34006 0.157693 -0.038582 -0.034036 2.68109 11.60450 0.71456 0.030407 -0.035546 0.060045 2.64411 5.80254 4.78978 0.002255 0.016439 0.026383 4.60257 11.61887 2.10000 0.069586 0.000402 -0.052074 4.56053 5.78954 3.40262 -0.003600 -0.014330 -0.009848 2.67146 7.79440 6.11335 -0.004788 -0.008059 -0.013617 2.67682 9.71363 10.18069 -0.021201 0.008107 -0.014713 4.58655 7.79892 7.51670 -0.005899 -0.008319 -0.001596 4.58909 9.77370 8.80284 0.006327 0.003868 -0.022839 2.67789 13.59293 10.31194 -0.081550 -0.041073 0.045560 4.56836 13.66680 8.93233 0.114460 0.099521 -0.101762 2.67254 11.76782 6.09982 -0.002444 -0.279670 0.058744 2.64457 5.78493 10.21700 -0.005508 -0.007876 0.012869 4.59051 11.76668 7.50461 0.019627 -0.098654 0.014713 4.55997 5.80471 8.83018 -0.006286 0.002920 -0.024348 4.62105 16.70828 8.01870 0.337146 0.305648 0.066996 2.70506 15.00008 5.65618 0.020471 0.561624 -0.350165 0.85248 14.93207 2.29546 -0.009204 0.034147 -0.035600 2.55952 4.50553 5.86548 0.005832 0.016054 -0.004938 0.64118 4.47950 2.34017 0.003749 0.005887 0.001032 2.77792 14.90506 0.50943 0.007165 0.094162 0.086724 0.97241 15.15725 8.14756 0.239980 0.314848 -0.195175 2.55795 4.48045 0.44556 0.005558 0.001061 -0.000888 0.64368 4.52048 7.74298 0.006563 0.012539 0.010171 6.54943 15.03549 5.70489 -0.125298 -0.100196 0.049174 4.70858 14.93687 2.28961 -0.043451 0.009328 0.028325 6.38957 4.51081 5.86832 0.005586 0.000390 -0.004707 4.47499 4.48281 2.33963 0.003957 -0.007194 0.001932 6.60183 14.93166 0.48946 -0.014691 0.037143 -0.026412 4.56849 15.05598 8.05700 -0.075071 0.343125 -0.010097 6.39027 4.48142 0.44479 0.001376 -0.002033 0.001921 4.47460 4.51603 7.74533 0.007575 0.003822 0.005144 0.08718 15.02993 1.63963 0.025317 -0.013741 0.041431 7.15080 4.42342 6.51927 -0.001883 -0.000680 -0.002638 1.40017 4.38743 1.68903 -0.001858 -0.001336 0.004203 2.01127 15.04222 1.15240 -0.002832 -0.018222 -0.016142 0.21677 15.74239 7.99147 -0.332582 0.414777 -0.150122 7.14907 4.38988 1.09638 -0.002445 -0.002467 -0.002589 1.40590 4.42849 7.09353 -0.005409 0.003127 0.009255 7.19598 15.76590 5.61934 0.081765 0.136489 -0.039430 3.93060 15.04349 1.65277 0.012990 0.014809 -0.003313 3.32008 4.41608 6.51681 -0.004783 0.006307 -0.007011 5.23349 4.39116 1.68801 -0.000035 -0.004149 0.001734 5.83521 15.05331 1.14025 0.024205 -0.027542 -0.029319 3.31685 4.38940 1.09690 -0.001073 -0.002182 -0.001924 5.23617 4.42644 7.09485 -0.001875 0.001065 0.005429 3.32750 18.93674 7.11352 0.264424 -1.086155 -0.448757 3.59193 17.36697 6.84202 0.014108 -0.448289 -0.717395 6.17889 17.08627 7.80430 -0.309529 -0.162747 0.087649 2.77224 17.21441 4.15606 0.042016 -0.331800 0.336448 4.27521 17.22998 9.50549 0.050095 -0.232029 -0.550214 0.98522 16.93492 5.93182 0.830581 -0.102299 -0.110721 3.16352 19.82216 7.36479 -0.687033 2.001628 0.956434 4.57936 18.88062 5.53275 -0.105658 -1.109749 0.333494 ----------------------------------------------------------------------------------- total drift: 0.038560 0.011491 -0.010061 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.1976756012 eV energy without entropy= -444.1531464207 energy(sigma->0) = -444.18283254 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.725 0.925 0.057 1.706 2 0.724 0.924 0.061 1.708 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.717 5 0.705 0.921 0.167 1.793 6 0.711 0.928 0.154 1.792 7 0.727 0.932 0.058 1.717 8 0.706 0.915 0.148 1.770 9 0.726 0.937 0.059 1.723 10 0.706 0.916 0.149 1.771 11 0.619 0.908 0.439 1.966 12 0.725 0.926 0.057 1.708 13 0.723 0.929 0.062 1.714 14 0.726 0.922 0.057 1.704 15 0.724 0.920 0.060 1.704 16 0.711 0.921 0.151 1.783 17 0.707 0.933 0.177 1.816 18 0.726 0.918 0.055 1.699 19 0.706 0.917 0.149 1.773 20 0.727 0.915 0.055 1.696 21 0.706 0.914 0.148 1.769 22 0.725 0.925 0.057 1.706 23 0.724 0.923 0.060 1.706 24 0.725 0.925 0.057 1.706 25 0.723 0.929 0.062 1.714 26 0.706 0.921 0.166 1.793 27 0.711 0.922 0.153 1.786 28 0.726 0.941 0.060 1.727 29 0.706 0.914 0.148 1.768 30 0.726 0.934 0.058 1.718 31 0.706 0.917 0.149 1.772 32 0.725 0.924 0.057 1.706 33 0.723 0.931 0.062 1.717 34 0.725 0.924 0.057 1.707 35 0.724 0.923 0.060 1.706 36 0.711 0.934 0.156 1.801 37 0.705 0.923 0.171 1.799 38 0.725 0.923 0.056 1.705 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.699 41 0.706 0.915 0.149 1.770 42 0.621 0.929 0.462 2.012 43 1.240 2.947 0.005 4.192 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.939 0.009 4.195 48 1.246 2.956 0.011 4.213 49 1.247 2.932 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.243 2.948 0.010 4.200 52 1.247 2.936 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.191 56 1.237 2.965 0.005 4.207 57 1.247 2.932 0.009 4.188 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 0.150 0.006 0.000 0.156 64 0.139 0.006 0.000 0.145 65 0.138 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 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 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.138 0.006 0.000 0.145 73 0.145 0.009 0.001 0.154 74 0.999 2.078 0.006 3.083 75 1.473 3.747 0.005 5.225 76 1.476 3.742 0.006 5.224 77 1.475 3.741 0.005 5.221 78 1.472 3.743 0.004 5.220 79 1.471 3.765 0.008 5.244 80 1.495 3.568 0.001 5.064 -------------------------------------------------- tot 61.84 110.28 4.97 177.08 total amount of memory used by VASP MPI-rank0 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. 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): 794.281 User time (sec): 792.273 System time (sec): 2.008 Elapsed time (sec): 794.620 Maximum memory used (kb): 1613380. Average memory used (kb): N/A Minor page faults: 188000 Major page faults: 0 Voluntary context switches: 9548