vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 21:10:34 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 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 22 2.38 1 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38 6 0.103 0.538 0.308- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36 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 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.333 0.657 0.529- 76 1.60 78 1.62 43 1.64 74 1.68 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36 17 0.102 0.542 0.824- 48 1.65 16 2.35 36 2.35 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 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 2 2.36 23 2.36 24 2.36 26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.36 38 2.38 27 0.607 0.538 0.309- 52 1.68 5 2.36 26 2.36 30 2.37 28 0.350 0.458 0.067- 33 2.34 36 2.34 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.602 0.459 0.193- 25 2.34 28 2.36 7 2.36 27 2.37 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 34 2.37 14 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 2.37 36 0.350 0.537 0.952- 47 1.68 28 2.34 37 2.35 17 2.35 37 0.598 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.599 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.596 0.659 0.743- 77 1.60 75 1.62 56 1.64 74 1.68 43 0.354 0.593 0.523- 11 1.64 26 1.65 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.01 36 1.68 48 0.128 0.599 0.754- 63 0.99 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.854 0.593 0.527- 66 0.99 5 1.65 52 0.614 0.590 0.212- 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 0.594 0.594 0.744- 42 1.64 37 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 0.736- 48 0.99 64 0.933 0.173 0.101- 57 1.00 65 0.184 0.175 0.655- 50 1.01 66 0.940 0.622 0.519- 51 0.99 67 0.513 0.594 0.153- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.762 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 0.438 0.726 0.651- 74 1.08 74 0.450 0.684 0.643- 73 1.08 11 1.68 42 1.68 75 0.798 0.675 0.719- 42 1.62 76 0.364 0.680 0.393- 11 1.60 77 0.561 0.680 0.880- 42 1.60 78 0.125 0.668 0.546- 11 1.62 79 0.454 0.785 0.640- 80 0.581 0.766 0.513- 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) 0.848453510 0.307155840 0.063058100 0.848955180 0.385250730 0.444883120 0.098431390 0.307063440 0.193066270 0.098705890 0.383312670 0.318030780 0.855991930 0.541014030 0.436734160 0.103359150 0.537539970 0.307571180 0.850625310 0.458967610 0.064509390 0.845178610 0.229345380 0.442134830 0.099598410 0.458541660 0.193167880 0.095058420 0.228584930 0.314013900 0.332914830 0.657065270 0.528772340 0.848886430 0.307700420 0.564635290 0.849354370 0.383853420 0.939062930 0.099046590 0.308323040 0.693833180 0.099460400 0.386627410 0.812229900 0.850755490 0.537820180 0.948722000 0.102123830 0.541732260 0.824317980 0.850149370 0.464000860 0.562939990 0.845115980 0.228502520 0.942598150 0.099170330 0.465449640 0.693417620 0.095248640 0.229427000 0.814834890 0.348316730 0.307058410 0.063045620 0.348700840 0.385506030 0.444773250 0.598302890 0.307110290 0.193037060 0.598948780 0.383497380 0.317902200 0.354096120 0.539835100 0.433859390 0.606556040 0.538323890 0.308618710 0.350335940 0.458136400 0.066885530 0.345113090 0.229260980 0.442020230 0.601646430 0.459013870 0.193457450 0.595124210 0.228651260 0.314065240 0.348679600 0.307802740 0.564162650 0.349263310 0.383698200 0.939421440 0.598557710 0.307929140 0.693508200 0.599115420 0.385840610 0.812324930 0.349954540 0.536534510 0.952007480 0.597853040 0.539211680 0.824759950 0.348823560 0.463948980 0.563238130 0.345156000 0.228461870 0.942675820 0.599302330 0.464140860 0.692418820 0.595087190 0.229278500 0.814749350 0.596412250 0.658848380 0.743045380 0.353535820 0.592790440 0.523026400 0.111115870 0.589782500 0.211860180 0.334206730 0.177951500 0.541085310 0.083876160 0.176878490 0.216045240 0.362871250 0.588768250 0.047226850 0.127584980 0.598751930 0.753665110 0.334026430 0.176904940 0.041024440 0.084239400 0.178548330 0.714564190 0.853618110 0.593455230 0.527053500 0.614328490 0.590170780 0.211881780 0.834009870 0.178090010 0.541332760 0.584177990 0.176993450 0.215976580 0.861660000 0.589898150 0.044879850 0.594348250 0.594210650 0.743665440 0.834071900 0.176937210 0.040943660 0.584149440 0.178307280 0.714778590 0.011406660 0.593296600 0.151330420 0.933215100 0.174782920 0.601513580 0.182801980 0.173358370 0.155840840 0.262434190 0.593799780 0.106294680 0.027802970 0.622113900 0.735809380 0.932999430 0.173453720 0.101178250 0.183550010 0.175023990 0.654515080 0.939596630 0.622211080 0.518761530 0.513086950 0.593948350 0.152648440 0.433334770 0.174505230 0.601264320 0.683078540 0.173525880 0.155725270 0.761583630 0.594216430 0.104889370 0.432942030 0.173452430 0.101262050 0.683394350 0.174916620 0.654633390 0.438140030 0.726188020 0.651248330 0.450353310 0.683893580 0.643419930 0.797501910 0.674988920 0.718830410 0.363875140 0.680136900 0.393315120 0.560546060 0.679589010 0.880476680 0.125417720 0.667874760 0.546453080 0.453895590 0.785037730 0.640474940 0.581334770 0.766313590 0.512845700 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) 0.84845351 0.30715584 0.06305810 0.84895518 0.38525073 0.44488312 0.09843139 0.30706344 0.19306627 0.09870589 0.38331267 0.31803078 0.85599193 0.54101403 0.43673416 0.10335915 0.53753997 0.30757118 0.85062531 0.45896761 0.06450939 0.84517861 0.22934538 0.44213483 0.09959841 0.45854166 0.19316788 0.09505842 0.22858493 0.31401390 0.33291483 0.65706527 0.52877234 0.84888643 0.30770042 0.56463529 0.84935437 0.38385342 0.93906293 0.09904659 0.30832304 0.69383318 0.09946040 0.38662741 0.81222990 0.85075549 0.53782018 0.94872200 0.10212383 0.54173226 0.82431798 0.85014937 0.46400086 0.56293999 0.84511598 0.22850252 0.94259815 0.09917033 0.46544964 0.69341762 0.09524864 0.22942700 0.81483489 0.34831673 0.30705841 0.06304562 0.34870084 0.38550603 0.44477325 0.59830289 0.30711029 0.19303706 0.59894878 0.38349738 0.31790220 0.35409612 0.53983510 0.43385939 0.60655604 0.53832389 0.30861871 0.35033594 0.45813640 0.06688553 0.34511309 0.22926098 0.44202023 0.60164643 0.45901387 0.19345745 0.59512421 0.22865126 0.31406524 0.34867960 0.30780274 0.56416265 0.34926331 0.38369820 0.93942144 0.59855771 0.30792914 0.69350820 0.59911542 0.38584061 0.81232493 0.34995454 0.53653451 0.95200748 0.59785304 0.53921168 0.82475995 0.34882356 0.46394898 0.56323813 0.34515600 0.22846187 0.94267582 0.59930233 0.46414086 0.69241882 0.59508719 0.22927850 0.81474935 0.59641225 0.65884838 0.74304538 0.35353582 0.59279044 0.52302640 0.11111587 0.58978250 0.21186018 0.33420673 0.17795150 0.54108531 0.08387616 0.17687849 0.21604524 0.36287125 0.58876825 0.04722685 0.12758498 0.59875193 0.75366511 0.33402643 0.17690494 0.04102444 0.08423940 0.17854833 0.71456419 0.85361811 0.59345523 0.52705350 0.61432849 0.59017078 0.21188178 0.83400987 0.17809001 0.54133276 0.58417799 0.17699345 0.21597658 0.86166000 0.58989815 0.04487985 0.59434825 0.59421065 0.74366544 0.83407190 0.17693721 0.04094366 0.58414944 0.17830728 0.71477859 0.01140666 0.59329660 0.15133042 0.93321510 0.17478292 0.60151358 0.18280198 0.17335837 0.15584084 0.26243419 0.59379978 0.10629468 0.02780297 0.62211390 0.73580938 0.93299943 0.17345372 0.10117825 0.18355001 0.17502399 0.65451508 0.93959663 0.62221108 0.51876153 0.51308695 0.59394835 0.15264844 0.43333477 0.17450523 0.60126432 0.68307854 0.17352588 0.15572527 0.76158363 0.59421643 0.10488937 0.43294203 0.17345243 0.10126205 0.68339435 0.17491662 0.65463339 0.43814003 0.72618802 0.65124833 0.45035331 0.68389358 0.64341993 0.79750191 0.67498892 0.71883041 0.36387514 0.68013690 0.39331512 0.56054606 0.67958901 0.88047668 0.12541772 0.66787476 0.54645308 0.45389559 0.78503773 0.64047494 0.58133477 0.76631359 0.51284570 position of ions in cartesian coordinates (Angst): 6.50178409 7.77909024 0.68337702 6.50562844 9.75693704 4.82131404 0.75428958 7.77675009 2.09230937 0.75639311 9.70785334 3.44658225 6.55955176 13.70182953 4.73300164 0.79205150 13.61384479 3.33322885 6.51842681 11.62390548 0.69910503 6.47668821 5.80844696 4.79153011 0.76323258 11.61311779 2.09341054 0.72844218 5.78918765 3.40305028 2.55115963 16.64096644 5.73044333 6.50510160 7.79288238 6.11909944 6.50868747 9.72154849 10.17686913 0.75900392 7.80865098 7.51925057 0.76217499 9.79180311 8.80234661 6.51942440 13.62094144 10.28154698 0.78258512 13.72001956 8.93334827 6.51477964 11.75137858 6.10072704 6.47620827 5.78710052 10.21518123 0.75995216 11.78807067 7.51474704 0.72989985 5.81051409 8.83057756 2.66918593 7.77662270 0.68324178 2.67212941 9.76340282 4.82012335 4.58485488 7.77793663 2.09199281 4.58980440 9.71253135 3.44518880 2.71347398 13.67197171 4.70184701 4.64809959 13.63369850 3.34458120 2.68465934 11.60285409 0.72485588 2.64463612 5.80630943 4.79028816 4.61047676 11.62507707 2.09654868 4.56049633 5.79086754 3.40360666 2.67196664 7.79547375 6.11397732 2.67643967 9.71761735 10.18075439 4.58680759 7.79867499 7.51572868 4.59108138 9.77187646 8.80337647 2.68173664 13.58838031 10.31715258 4.58140763 13.65618285 8.93813802 2.67306982 11.75006466 6.10395806 2.64496494 5.78607101 10.21602296 4.59251369 11.75492425 7.50392278 4.56021265 5.80675315 8.82965054 4.57036671 16.68612584 8.05257597 2.70918034 15.01312924 5.66817308 0.85149202 14.93694955 2.29598385 2.56105959 4.50683528 5.86388219 0.64275140 4.47966001 2.34133844 2.78071868 14.91126245 0.51180965 0.97769646 15.16411113 8.16766475 2.55967794 4.48032989 0.44459252 0.64553495 4.52195072 7.74391791 6.54136094 15.02996585 5.71181581 4.70766065 14.94678321 2.29621794 6.39110103 4.51034321 5.86656387 4.47661436 4.48257151 2.34059435 6.60298675 14.93987853 0.48637460 4.55455007 15.04909776 8.05929573 6.39157638 4.48114717 0.44371709 4.47639557 4.51584583 7.74624142 0.08741038 15.02594835 1.64000711 7.15132063 4.42658719 6.51875906 1.40082985 4.39050875 1.68888770 2.01105944 15.03869199 1.15194308 0.21305694 15.75578105 7.97415756 7.14966793 4.39292360 1.09649500 1.40656208 4.43269258 7.09315010 7.20022294 15.75824225 5.62195358 3.93183661 15.04245470 1.65429083 3.32068768 4.41955436 6.51605776 5.23449916 4.39475114 1.68763524 5.83609152 15.04924415 1.13671337 3.31767807 4.39289093 1.09740316 5.23691924 4.42997330 7.09443225 3.35751086 18.39158303 7.05774748 3.45110245 17.32042559 6.97290907 6.11133689 17.09490439 7.79015205 2.78841159 17.22528316 4.26245822 4.29552051 17.21140719 9.54195471 0.96108853 16.91472975 5.92205411 3.47824730 19.88202256 6.94099345 4.45482648 19.40781124 5.55784219 -------------------------------------------------------------------------------------------------------- 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 810221. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9206. 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 2356 Maximum index for augmentation-charges 4213 (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) : 0.2097487E+04 (-0.1159872E+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 = 22449.53530423 -Hartree energ DENC = -36634.11098938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68918724 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01121070 eigenvalues EBANDS = -527.72530950 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.48675617 eV energy without entropy = 2097.47554547 energy(sigma->0) = 2097.48301927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2235828E+04 (-0.2145364E+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 = 22449.53530423 -Hartree energ DENC = -36634.11098938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68918724 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00412171 eigenvalues EBANDS = -2763.54634737 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.34137068 eV energy without entropy = -138.34549240 energy(sigma->0) = -138.34274459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3253198E+03 (-0.3194882E+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 = 22449.53530423 -Hartree energ DENC = -36634.11098938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68918724 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03191474 eigenvalues EBANDS = -3088.83013104 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.66119080 eV energy without entropy = -463.62927606 energy(sigma->0) = -463.65055255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1312501E+02 (-0.1307860E+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 = 22449.53530423 -Hartree energ DENC = -36634.11098938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68918724 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02986987 eigenvalues EBANDS = -3101.95718260 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.78619750 eV energy without entropy = -476.75632762 energy(sigma->0) = -476.77624087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4564185E+00 (-0.4561720E+00) number of electron 325.9999850 magnetization augmentation part 12.3223309 magnetization Broyden mixing: rms(total) = 0.43217E+01 rms(broyden)= 0.43186E+01 rms(prec ) = 0.45242E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -36634.11098938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68918724 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03000889 eigenvalues EBANDS = -3102.41346204 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.24261596 eV energy without entropy = -477.21260706 energy(sigma->0) = -477.23261299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2367342E+02 (-0.1480067E+02) number of electron 325.9999870 magnetization augmentation part 7.8899004 magnetization Broyden mixing: rms(total) = 0.42109E+01 rms(broyden)= 0.42088E+01 rms(prec ) = 0.46188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5225 0.5225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37024.53467321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.80884138 PAW double counting = 19946.58083753 -19278.09301504 entropy T*S EENTRO = 0.01885936 eigenvalues EBANDS = -2708.76722578 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.56919733 eV energy without entropy = -453.58805668 energy(sigma->0) = -453.57548378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.7856632E-01 (-0.8304707E+01) number of electron 325.9999883 magnetization augmentation part 9.5905770 magnetization Broyden mixing: rms(total) = 0.21828E+01 rms(broyden)= 0.21796E+01 rms(prec ) = 0.23192E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7562 1.1565 0.3560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37058.53085472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.37335056 PAW double counting = 23434.21903516 -22763.83598268 entropy T*S EENTRO = -0.02132573 eigenvalues EBANDS = -2675.26916467 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.64776364 eV energy without entropy = -453.62643791 energy(sigma->0) = -453.64065507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.6502478E+01 (-0.9964377E+00) number of electron 325.9999882 magnetization augmentation part 9.6326878 magnetization Broyden mixing: rms(total) = 0.13617E+01 rms(broyden)= 0.13616E+01 rms(prec ) = 0.14965E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1085 0.3962 0.9494 1.9798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37106.22920629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.17124414 PAW double counting = 28982.34632791 -28312.89903782 entropy T*S EENTRO = -0.01591739 eigenvalues EBANDS = -2624.93587457 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.14528559 eV energy without entropy = -447.12936820 energy(sigma->0) = -447.13997979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.6921335E-02 (-0.2467190E+01) number of electron 325.9999884 magnetization augmentation part 8.8274860 magnetization Broyden mixing: rms(total) = 0.11965E+01 rms(broyden)= 0.11862E+01 rms(prec ) = 0.12472E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8798 1.9581 0.9634 0.3856 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37132.64812294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.45060799 PAW double counting = 34750.64674247 -34082.29839842 entropy T*S EENTRO = 0.04857156 eigenvalues EBANDS = -2603.76878602 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.15220692 eV energy without entropy = -447.20077848 energy(sigma->0) = -447.16839744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.8497775E+00 (-0.3273439E+00) number of electron 325.9999892 magnetization augmentation part 8.7823400 magnetization Broyden mixing: rms(total) = 0.10915E+01 rms(broyden)= 0.10909E+01 rms(prec ) = 0.11500E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8538 1.8840 0.9669 0.3955 0.5113 0.5113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37133.15165492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.45055763 PAW double counting = 34816.55428807 -34147.96040441 entropy T*S EENTRO = 0.02795220 eigenvalues EBANDS = -2602.64034648 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.30242947 eV energy without entropy = -446.33038167 energy(sigma->0) = -446.31174687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.8286093E+00 (-0.6206054E-01) number of electron 325.9999884 magnetization augmentation part 8.8494991 magnetization Broyden mixing: rms(total) = 0.92888E+00 rms(broyden)= 0.92856E+00 rms(prec ) = 0.98437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9713 1.4951 1.3136 1.3136 0.8891 0.4266 0.3899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37132.73305195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.11651824 PAW double counting = 34391.24591092 -33722.27971482 entropy T*S EENTRO = 0.00445568 eigenvalues EBANDS = -2602.24511672 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47382021 eV energy without entropy = -445.47827589 energy(sigma->0) = -445.47530544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4381002E-01 (-0.8571467E+00) number of electron 325.9999881 magnetization augmentation part 9.6674610 magnetization Broyden mixing: rms(total) = 0.11460E+01 rms(broyden)= 0.11349E+01 rms(prec ) = 0.12626E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9575 2.2625 0.8540 0.8540 0.9841 0.9841 0.3820 0.3820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37140.83325170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.23342732 PAW double counting = 33323.42853327 -32653.62226972 entropy T*S EENTRO = -0.00677310 eigenvalues EBANDS = -2594.04685469 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43001019 eV energy without entropy = -445.42323709 energy(sigma->0) = -445.42775249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.1093991E+01 (-0.1226843E+00) number of electron 325.9999895 magnetization augmentation part 8.9519718 magnetization Broyden mixing: rms(total) = 0.56919E+00 rms(broyden)= 0.55275E+00 rms(prec ) = 0.60099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8817 2.3535 0.9393 0.9393 0.8552 0.8552 0.4028 0.4028 0.3054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37142.12989038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.85861234 PAW double counting = 34600.85408522 -33931.35958170 entropy T*S EENTRO = 0.02082576 eigenvalues EBANDS = -2592.99724884 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33601916 eV energy without entropy = -444.35684492 energy(sigma->0) = -444.34296108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.1639233E+00 (-0.6737005E-01) number of electron 325.9999891 magnetization augmentation part 9.0920677 magnetization Broyden mixing: rms(total) = 0.18371E+00 rms(broyden)= 0.18321E+00 rms(prec ) = 0.19413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9113 2.3387 1.2100 1.2100 0.9509 0.6145 0.6145 0.5234 0.3700 0.3700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37146.06755739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.86202590 PAW double counting = 34586.18394941 -33916.64941056 entropy T*S EENTRO = -0.01887263 eigenvalues EBANDS = -2588.89940899 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17209582 eV energy without entropy = -444.15322319 energy(sigma->0) = -444.16580494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2836302E-02 (-0.6156081E-02) number of electron 325.9999889 magnetization augmentation part 9.1409659 magnetization Broyden mixing: rms(total) = 0.10243E+00 rms(broyden)= 0.10172E+00 rms(prec ) = 0.10458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9992 2.4616 1.4704 1.4704 0.9952 0.9952 0.6933 0.6933 0.4802 0.3688 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37148.39453306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.87983926 PAW double counting = 34614.60162793 -33945.02308650 entropy T*S EENTRO = -0.02819906 eigenvalues EBANDS = -2586.62775912 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17493212 eV energy without entropy = -444.14673306 energy(sigma->0) = -444.16553243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.3319185E-01 (-0.3879797E-02) number of electron 325.9999888 magnetization augmentation part 9.2267405 magnetization Broyden mixing: rms(total) = 0.17823E+00 rms(broyden)= 0.17675E+00 rms(prec ) = 0.19687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0330 2.2521 2.2521 1.1674 1.1674 1.0783 0.9949 0.6271 0.6271 0.4682 0.3730 0.3547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37153.00322942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03087924 PAW double counting = 34727.47915905 -34057.86511453 entropy T*S EENTRO = -0.05898380 eigenvalues EBANDS = -2582.20801295 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20812397 eV energy without entropy = -444.14914017 energy(sigma->0) = -444.18846270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.1130612E-01 (-0.1173818E-02) number of electron 325.9999889 magnetization augmentation part 9.1572024 magnetization Broyden mixing: rms(total) = 0.48636E-01 rms(broyden)= 0.47246E-01 rms(prec ) = 0.50677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0343 2.3718 1.7721 1.7721 1.1389 1.1389 0.8773 0.8773 0.6336 0.6336 0.4677 0.3747 0.3537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37153.84221382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.10293712 PAW double counting = 34757.36427733 -34087.74904292 entropy T*S EENTRO = -0.03686195 eigenvalues EBANDS = -2581.45309205 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19681785 eV energy without entropy = -444.15995591 energy(sigma->0) = -444.18453054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.5609820E-02 (-0.4346943E-03) number of electron 325.9999889 magnetization augmentation part 9.1607933 magnetization Broyden mixing: rms(total) = 0.40826E-01 rms(broyden)= 0.40804E-01 rms(prec ) = 0.44704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0853 2.2965 2.2965 1.9637 1.1997 1.1997 0.9340 0.9340 0.8099 0.6398 0.6398 0.4668 0.3743 0.3537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37154.43527738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12152544 PAW double counting = 34774.67229432 -34105.05970402 entropy T*S EENTRO = -0.03790011 eigenvalues EBANDS = -2580.88054436 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20242767 eV energy without entropy = -444.16452756 energy(sigma->0) = -444.18979430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1329084E-02 (-0.3482292E-03) number of electron 325.9999890 magnetization augmentation part 9.1465585 magnetization Broyden mixing: rms(total) = 0.12059E-01 rms(broyden)= 0.11564E-01 rms(prec ) = 0.12728E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0954 2.7882 1.9938 1.9938 1.1627 1.1627 1.2221 1.0284 0.6390 0.6390 0.7566 0.7566 0.4653 0.3744 0.3536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37155.67240378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17332006 PAW double counting = 34800.43118612 -34130.83121933 entropy T*S EENTRO = -0.03247235 eigenvalues EBANDS = -2579.68934593 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20375676 eV energy without entropy = -444.17128441 energy(sigma->0) = -444.19293264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1626015E-02 (-0.8591105E-04) number of electron 325.9999890 magnetization augmentation part 9.1345534 magnetization Broyden mixing: rms(total) = 0.27468E-01 rms(broyden)= 0.27242E-01 rms(prec ) = 0.30005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0878 2.9021 1.8443 1.8443 1.2476 1.2476 1.1640 1.1640 0.8917 0.8917 0.6362 0.6362 0.6517 0.4676 0.3744 0.3537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37156.18446457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20074581 PAW double counting = 34821.49369535 -34151.90486876 entropy T*S EENTRO = -0.02797659 eigenvalues EBANDS = -2579.19969245 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20538277 eV energy without entropy = -444.17740618 energy(sigma->0) = -444.19605724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2279685E-03 (-0.6514996E-04) number of electron 325.9999890 magnetization augmentation part 9.1495364 magnetization Broyden mixing: rms(total) = 0.98730E-02 rms(broyden)= 0.94643E-02 rms(prec ) = 0.10933E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0997 2.8588 2.1333 2.1333 1.2917 1.2917 1.0616 1.0616 0.9016 0.9016 0.6365 0.6365 0.7461 0.7461 0.4667 0.3744 0.3537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37156.63533170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20347604 PAW double counting = 34820.65608586 -34151.06937950 entropy T*S EENTRO = -0.03359734 eigenvalues EBANDS = -2578.74404254 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20561074 eV energy without entropy = -444.17201340 energy(sigma->0) = -444.19441163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1050388E-02 (-0.1460243E-04) number of electron 325.9999890 magnetization augmentation part 9.1438581 magnetization Broyden mixing: rms(total) = 0.55039E-02 rms(broyden)= 0.54476E-02 rms(prec ) = 0.64368E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2164 3.6152 2.6056 2.6056 1.3068 1.3068 1.1740 1.1740 1.1807 0.6373 0.6373 0.8871 0.8871 0.7326 0.7326 0.4671 0.3744 0.3537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37156.92630032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21072097 PAW double counting = 34825.92797137 -34156.34811813 entropy T*S EENTRO = -0.03146928 eigenvalues EBANDS = -2578.45664417 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20666113 eV energy without entropy = -444.17519185 energy(sigma->0) = -444.19617137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2425409E-02 (-0.7092704E-04) number of electron 325.9999889 magnetization augmentation part 9.1494847 magnetization Broyden mixing: rms(total) = 0.11238E-01 rms(broyden)= 0.11155E-01 rms(prec ) = 0.12423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1928 3.8105 2.7979 2.2736 1.4725 1.1861 1.1861 1.2132 1.2132 0.6370 0.6370 0.8744 0.8744 0.7679 0.7679 0.3537 0.3744 0.4672 0.5640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37158.11903539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22945372 PAW double counting = 34834.09566650 -34164.52620343 entropy T*S EENTRO = -0.03360722 eigenvalues EBANDS = -2577.27253917 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20908654 eV energy without entropy = -444.17547932 energy(sigma->0) = -444.19788413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.8135784E-04 (-0.1403896E-04) number of electron 325.9999889 magnetization augmentation part 9.1511969 magnetization Broyden mixing: rms(total) = 0.12446E-01 rms(broyden)= 0.12440E-01 rms(prec ) = 0.13790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1938 4.2094 2.7810 2.3918 1.2903 1.2903 1.2174 1.2174 0.9735 0.9735 0.8992 0.8992 0.6370 0.6370 0.7988 0.3537 0.3744 0.4671 0.6354 0.6354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37158.17849843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22493870 PAW double counting = 34830.12923805 -34160.55859027 entropy T*S EENTRO = -0.03383805 eigenvalues EBANDS = -2577.20959634 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20916789 eV energy without entropy = -444.17532985 energy(sigma->0) = -444.19788854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.1622260E-03 (-0.5969209E-05) number of electron 325.9999890 magnetization augmentation part 9.1447511 magnetization Broyden mixing: rms(total) = 0.34377E-02 rms(broyden)= 0.31231E-02 rms(prec ) = 0.35091E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2394 4.8767 2.7623 2.0175 2.0175 1.3274 1.3274 1.0547 1.0547 0.6373 0.6373 0.9377 0.9377 0.9480 0.9480 0.3537 0.3744 0.4671 0.7693 0.6696 0.6696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37158.32885136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23090681 PAW double counting = 34835.68181809 -34166.11340430 entropy T*S EENTRO = -0.03140253 eigenvalues EBANDS = -2577.06557527 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20933012 eV energy without entropy = -444.17792759 energy(sigma->0) = -444.19886261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.3459249E-03 (-0.6810454E-05) number of electron 325.9999890 magnetization augmentation part 9.1440231 magnetization Broyden mixing: rms(total) = 0.41715E-02 rms(broyden)= 0.41483E-02 rms(prec ) = 0.45915E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 5.0508 2.8289 2.2691 2.2691 1.3095 1.3095 1.0303 1.0303 1.0776 1.0776 0.6374 0.6374 0.9237 0.9237 0.3537 0.3744 0.4671 0.8242 0.7768 0.6803 0.6803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37158.41601417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22985985 PAW double counting = 34836.72703437 -34167.15703932 entropy T*S EENTRO = -0.03121861 eigenvalues EBANDS = -2576.97947661 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20967604 eV energy without entropy = -444.17845744 energy(sigma->0) = -444.19926984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1272 total energy-change (2. order) :-0.8895229E-04 (-0.2073070E-05) number of electron 325.9999890 magnetization augmentation part 9.1434518 magnetization Broyden mixing: rms(total) = 0.49406E-02 rms(broyden)= 0.49370E-02 rms(prec ) = 0.54685E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3120 5.9150 2.6989 2.5417 2.5417 1.2465 1.2465 1.0043 1.0043 1.2468 1.2468 0.6373 0.6373 0.8885 0.8885 0.9215 0.9215 0.3537 0.3744 0.4671 0.7305 0.6754 0.6754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37158.44167602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22807324 PAW double counting = 34836.00048996 -34166.42918160 entropy T*S EENTRO = -0.03108484 eigenvalues EBANDS = -2576.95356418 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20976500 eV energy without entropy = -444.17868016 energy(sigma->0) = -444.19940338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1224 total energy-change (2. order) :-0.3388863E-04 (-0.1152594E-05) number of electron 325.9999890 magnetization augmentation part 9.1448439 magnetization Broyden mixing: rms(total) = 0.19887E-02 rms(broyden)= 0.19685E-02 rms(prec ) = 0.21629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 6.2525 2.8920 2.4343 2.4343 1.7188 1.2923 1.2923 1.0295 1.0295 1.1392 1.1392 0.6373 0.6373 1.0130 0.8684 0.8684 0.3537 0.3744 0.4671 0.7848 0.7848 0.6583 0.6583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37158.47689939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22635445 PAW double counting = 34834.70605105 -34165.13344181 entropy T*S EENTRO = -0.03161473 eigenvalues EBANDS = -2576.91742689 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20979888 eV energy without entropy = -444.17818415 energy(sigma->0) = -444.19926064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.4391918E-04 (-0.6220061E-06) number of electron 325.9999890 magnetization augmentation part 9.1457950 magnetization Broyden mixing: rms(total) = 0.70010E-03 rms(broyden)= 0.64592E-03 rms(prec ) = 0.68686E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 6.6840 2.6905 2.6905 2.4175 2.4175 1.2832 1.2832 1.2264 1.2264 1.0600 1.0600 0.6373 0.6373 0.9514 0.9125 0.9125 0.8474 0.8474 0.3537 0.3744 0.4671 0.7033 0.6658 0.6658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37158.49714207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22530439 PAW double counting = 34833.41286509 -34163.83969940 entropy T*S EENTRO = -0.03196239 eigenvalues EBANDS = -2576.89638687 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20984280 eV energy without entropy = -444.17788042 energy(sigma->0) = -444.19918868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.3109568E-04 (-0.2365232E-06) number of electron 325.9999890 magnetization augmentation part 9.1455039 magnetization Broyden mixing: rms(total) = 0.55078E-03 rms(broyden)= 0.55002E-03 rms(prec ) = 0.59555E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 6.9677 2.9969 2.9969 2.3166 2.3166 1.3317 1.3317 1.2002 1.2002 1.0309 1.0309 1.0876 1.0876 0.6373 0.6373 0.3537 0.3744 0.4671 0.8816 0.8816 0.8134 0.8134 0.7597 0.6615 0.6615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37158.51741677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22514394 PAW double counting = 34832.78913858 -34163.21578127 entropy T*S EENTRO = -0.03183646 eigenvalues EBANDS = -2576.87630036 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20987390 eV energy without entropy = -444.17803744 energy(sigma->0) = -444.19926175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1475080E-04 (-0.1433117E-06) number of electron 325.9999890 magnetization augmentation part 9.1460491 magnetization Broyden mixing: rms(total) = 0.72762E-03 rms(broyden)= 0.71886E-03 rms(prec ) = 0.80255E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4154 7.1210 3.6493 2.6094 2.3174 2.3174 1.4772 1.4772 1.2393 1.2393 1.0558 1.0558 1.2147 1.2147 0.6373 0.6373 0.8522 0.8522 0.9078 0.9078 0.3744 0.3537 0.4671 0.6628 0.6628 0.7484 0.7484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37158.52306244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22408547 PAW double counting = 34831.62743681 -34162.05345905 entropy T*S EENTRO = -0.03203119 eigenvalues EBANDS = -2576.87003669 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20988865 eV energy without entropy = -444.17785746 energy(sigma->0) = -444.19921159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.7423365E-05 (-0.1670714E-06) number of electron 325.9999890 magnetization augmentation part 9.1460491 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22449.53530423 -Hartree energ DENC = -37158.52401455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22362240 PAW double counting = 34831.16064069 -34161.58646613 entropy T*S EENTRO = -0.03197951 eigenvalues EBANDS = -2576.86887742 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20989607 eV energy without entropy = -444.17791657 energy(sigma->0) = -444.19923624 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 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-.362E-02 -.656E-02 ----------------------------------------------------------------------------------------------- -.676E+02 0.117E+02 0.110E+02 -.853E-13 -.136E-11 0.000E+00 0.676E+02 -.117E+02 -.111E+02 -.633E-02 -.704E-01 0.754E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50178 7.77909 0.68338 -0.003035 0.021205 -0.001894 6.50563 9.75694 4.82131 -0.017148 -0.008595 0.000296 0.75429 7.77675 2.09231 -0.001901 0.006898 0.007639 0.75639 9.70785 3.44658 -0.015548 -0.001819 -0.001247 6.55955 13.70183 4.73300 -0.019879 -0.065744 -0.031483 0.79205 13.61384 3.33323 0.018827 0.003030 0.015653 6.51843 11.62391 0.69911 -0.012324 -0.025779 0.005903 6.47669 5.80845 4.79153 -0.000695 0.002160 0.002321 0.76323 11.61312 2.09341 0.005328 -0.024302 0.003105 0.72844 5.78919 3.40305 0.001159 0.006436 -0.000879 2.55116 16.64097 5.73044 -0.152738 0.086733 -0.011555 6.50510 7.79288 6.11910 0.003884 0.009156 -0.004577 6.50869 9.72155 10.17687 0.001378 -0.013301 0.007444 0.75900 7.80865 7.51925 -0.004072 -0.004988 -0.001623 0.76217 9.79180 8.80235 0.002292 -0.034776 0.007761 6.51942 13.62094 10.28155 0.024884 -0.011094 0.035206 0.78259 13.72002 8.93335 -0.018146 -0.175823 0.084218 6.51478 11.75138 6.10073 -0.008604 -0.002571 -0.015748 6.47621 5.78710 10.21518 0.003204 0.013247 0.003062 0.75995 11.78807 7.51475 -0.012700 -0.005801 0.023676 0.72990 5.81051 8.83058 0.001626 0.007947 -0.003667 2.66919 7.77662 0.68324 0.003918 0.004538 -0.001413 2.67213 9.76340 4.82012 0.017052 -0.040123 -0.032929 4.58485 7.77794 2.09199 0.002018 0.028558 0.012439 4.58980 9.71253 3.44519 0.018313 0.001031 -0.006463 2.71347 13.67197 4.70185 0.016981 0.102861 0.097690 4.64810 13.63370 3.34458 -0.031408 0.021518 0.019536 2.68466 11.60285 0.72486 0.016469 -0.007173 0.002839 2.64464 5.80631 4.79029 0.003407 0.005279 -0.005057 4.61048 11.62508 2.09655 -0.002094 -0.006073 0.033835 4.56050 5.79087 3.40361 0.002936 0.011889 -0.005286 2.67197 7.79547 6.11398 -0.004684 -0.011284 0.008683 2.67644 9.71762 10.18075 0.000528 -0.009388 0.005268 4.58681 7.79867 7.51573 0.005902 -0.005135 -0.004927 4.59108 9.77188 8.80338 0.005941 -0.012533 0.009710 2.68174 13.58838 10.31715 -0.005080 0.010502 0.009344 4.58141 13.65618 8.93814 0.020720 0.138566 -0.087469 2.67307 11.75006 6.10396 0.010177 0.000673 -0.002381 2.64496 5.78607 10.21602 -0.001579 0.004098 0.004571 4.59251 11.75492 7.50392 0.025177 -0.011946 0.014376 4.56021 5.80675 8.82965 -0.000038 -0.001980 0.001995 4.57037 16.68613 8.05258 0.070481 -0.015320 0.156046 2.70918 15.01313 5.66817 0.112793 -0.090160 -0.144472 0.85149 14.93695 2.29598 -0.006780 -0.011537 0.008696 2.56106 4.50684 5.86388 -0.002255 0.004665 0.006928 0.64275 4.47966 2.34134 0.003628 0.002266 -0.001079 2.78072 14.91126 0.51181 0.010614 -0.007320 0.013106 0.97770 15.16411 8.16766 -0.409153 0.388948 -0.145726 2.55968 4.48033 0.44459 0.000597 -0.005830 0.002835 0.64553 4.52195 7.74392 -0.000407 0.002802 -0.003047 6.54136 15.02997 5.71182 0.093685 0.189083 0.012113 4.70766 14.94678 2.29622 0.005520 -0.026204 0.024883 6.39110 4.51034 5.86656 0.001828 -0.004113 0.003024 4.47661 4.48257 2.34059 0.001273 -0.001409 0.000493 6.60299 14.93988 0.48637 0.008850 -0.000028 -0.021933 4.55455 15.04910 8.05930 -0.032985 -0.043763 0.016010 6.39158 4.48115 0.44372 0.002683 0.003001 -0.000721 4.47640 4.51585 7.74624 -0.000683 -0.005466 -0.003573 0.08741 15.02595 1.64001 -0.012278 0.021219 -0.003346 7.15132 4.42659 6.51876 0.003705 -0.001256 0.001903 1.40083 4.39051 1.68889 0.002336 0.000729 0.002100 2.01106 15.03869 1.15194 -0.004579 -0.004219 0.002807 0.21306 15.75578 7.97416 0.272849 -0.209403 0.072787 7.14967 4.39292 1.09650 -0.000051 -0.000117 -0.001403 1.40656 4.43269 7.09315 0.002614 0.003359 0.002749 7.20022 15.75824 5.62195 -0.134036 -0.125842 0.004986 3.93184 15.04245 1.65429 0.001864 0.009969 0.003380 3.32069 4.41955 6.51606 0.003714 0.006296 0.000053 5.23450 4.39475 1.68764 0.000327 -0.001781 0.001561 5.83609 15.04924 1.13671 -0.004073 0.007751 0.003856 3.31768 4.39289 1.09740 0.002178 -0.000558 -0.001093 5.23692 4.42997 7.09443 0.004253 -0.000134 0.000276 3.35751 18.39158 7.05775 0.136683 -0.404299 -0.202536 3.45110 17.32043 6.97291 -0.136456 -0.160192 0.128984 6.11134 17.09490 7.79015 -0.117964 -0.055896 -0.009320 2.78841 17.22528 4.26246 0.174986 -0.089042 0.078861 4.29552 17.21141 9.54195 0.027379 -0.038129 -0.097330 0.96109 16.91473 5.92205 -0.073144 0.016023 0.004048 3.47825 19.88202 6.94099 0.235640 0.215673 -0.346226 4.45483 19.40781 5.55784 -0.146079 0.424138 0.231351 ----------------------------------------------------------------------------------- total drift: 0.013126 0.010064 -0.013355 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2098960739 eV energy without entropy= -444.1779165677 energy(sigma->0) = -444.19923624 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.923 0.056 1.704 2 0.724 0.925 0.061 1.709 3 0.724 0.925 0.057 1.706 4 0.723 0.931 0.062 1.717 5 0.705 0.925 0.167 1.797 6 0.710 0.927 0.152 1.789 7 0.726 0.938 0.059 1.723 8 0.706 0.915 0.148 1.769 9 0.726 0.940 0.060 1.726 10 0.706 0.916 0.148 1.771 11 0.628 0.950 0.477 2.056 12 0.725 0.926 0.057 1.708 13 0.723 0.929 0.062 1.715 14 0.725 0.923 0.057 1.705 15 0.724 0.921 0.060 1.705 16 0.710 0.927 0.152 1.789 17 0.706 0.927 0.168 1.801 18 0.726 0.920 0.056 1.701 19 0.706 0.917 0.149 1.771 20 0.727 0.916 0.055 1.697 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.724 0.924 0.057 1.705 25 0.723 0.929 0.062 1.714 26 0.704 0.915 0.165 1.785 27 0.710 0.921 0.151 1.783 28 0.726 0.943 0.060 1.728 29 0.706 0.915 0.148 1.769 30 0.726 0.936 0.059 1.721 31 0.706 0.916 0.148 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.932 0.153 1.795 37 0.704 0.920 0.169 1.792 38 0.725 0.922 0.056 1.703 39 0.706 0.917 0.149 1.772 40 0.725 0.919 0.056 1.700 41 0.706 0.915 0.148 1.770 42 0.628 0.951 0.480 2.058 43 1.237 2.970 0.005 4.212 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.936 0.009 4.193 48 1.246 2.938 0.010 4.194 49 1.247 2.932 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.942 0.010 4.196 52 1.247 2.935 0.009 4.191 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 1.235 2.974 0.005 4.215 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.145 0.005 0.000 0.151 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.144 0.006 0.000 0.150 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 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.134 0.004 0.000 0.138 74 0.962 2.257 0.007 3.226 75 1.472 3.751 0.005 5.229 76 1.475 3.749 0.006 5.229 77 1.474 3.750 0.006 5.229 78 1.471 3.758 0.005 5.233 79 1.499 3.572 0.003 5.074 80 1.503 3.547 0.002 5.052 -------------------------------------------------- tot 61.82 110.36 5.00 177.17 total amount of memory used by VASP MPI-rank0 810221. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9206. 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): 799.001 User time (sec): 797.177 System time (sec): 1.824 Elapsed time (sec): 799.113 Maximum memory used (kb): 1591472. Average memory used (kb): N/A Minor page faults: 184972 Major page faults: 0 Voluntary context switches: 8735