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 14:27:15 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.38 19 2.38 2 0.849 0.385 0.444- 25 2.35 12 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36 5 0.857 0.541 0.437- 51 1.67 6 2.35 27 2.36 18 2.38 6 0.103 0.537 0.307- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.848 0.459 0.066- 13 2.34 30 2.36 16 2.36 9 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.37 3 2.38 11 0.323 0.657 0.523- 43 1.59 76 1.59 78 1.61 74 1.74 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 0.309 0.694- 15 2.36 12 2.37 32 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.39 16 0.850 0.537 0.949- 55 1.69 17 2.35 37 2.35 7 2.36 17 0.100 0.542 0.824- 48 1.63 16 2.35 36 2.36 20 2.42 18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.466 0.691- 18 2.37 38 2.37 15 2.39 17 2.42 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 25 2.35 32 2.36 4 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.354 0.540 0.433- 43 1.67 27 2.35 6 2.36 38 2.39 27 0.607 0.540 0.310- 52 1.68 26 2.35 5 2.36 30 2.37 28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.601 0.460 0.196- 25 2.34 7 2.36 28 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 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.350 0.537 0.951- 47 1.69 37 2.35 28 2.35 17 2.36 37 0.598 0.539 0.825- 56 1.68 36 2.35 16 2.35 40 2.38 38 0.351 0.464 0.563- 40 2.37 20 2.37 23 2.38 26 2.39 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.37 18 2.38 35 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.659 0.742- 75 1.58 77 1.58 56 1.61 74 1.77 43 0.355 0.595 0.518- 11 1.59 26 1.67 44 0.112 0.590 0.211- 59 1.01 6 1.69 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 0.364 0.589 0.046- 62 1.01 36 1.69 48 0.131 0.602 0.772- 63 0.99 17 1.63 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.859 0.593 0.532- 66 0.98 5 1.67 52 0.614 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.594 0.596 0.743- 42 1.61 37 1.68 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.061 0.624 0.716- 48 0.99 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.946 0.621 0.525- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.104- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.437 0.751 0.652- 79 0.97 74 0.466 0.686 0.627- 80 1.64 11 1.74 42 1.77 75 0.798 0.679 0.720- 42 1.58 76 0.314 0.677 0.384- 11 1.59 77 0.546 0.681 0.873- 42 1.58 78 0.128 0.668 0.572- 11 1.61 79 0.433 0.789 0.664- 73 0.97 80 0.582 0.708 0.510- 74 1.64 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) 0.848949930 0.307554980 0.062915930 0.849448700 0.385214870 0.444369040 0.098866890 0.307298370 0.192519220 0.098849900 0.383428860 0.317683620 0.857277930 0.541481580 0.436869130 0.103003860 0.537498590 0.306836210 0.847741770 0.458854420 0.066291280 0.845314140 0.229660600 0.442056680 0.099365720 0.458524580 0.191775230 0.095131440 0.228906980 0.313949060 0.322751290 0.656744360 0.522584280 0.849369070 0.307929600 0.564944010 0.849323380 0.384252660 0.939118400 0.099097350 0.308768210 0.694045980 0.099941570 0.387053530 0.813001340 0.849959110 0.537221530 0.948856640 0.100228980 0.542361720 0.824197640 0.850819470 0.464088300 0.561599350 0.845362230 0.228896210 0.942521670 0.099802150 0.465555310 0.691324220 0.095464790 0.229941510 0.814978440 0.349014140 0.307539600 0.063031850 0.349552090 0.384918360 0.443582170 0.599039860 0.307701090 0.192541020 0.600043190 0.383663640 0.318194030 0.353646400 0.539895970 0.432733470 0.606805470 0.539637300 0.310418800 0.352319940 0.458844370 0.067867730 0.345150670 0.229400690 0.441894820 0.601283280 0.459822850 0.196219840 0.595284620 0.229245000 0.314001930 0.348693680 0.307682340 0.564797880 0.350284200 0.384356080 0.939725870 0.598965270 0.308274900 0.693338230 0.599704660 0.386354200 0.812235160 0.349573930 0.536799520 0.950850920 0.598258320 0.539496890 0.824670460 0.350504530 0.463608740 0.562797100 0.345388050 0.228891760 0.942691170 0.601079260 0.464686880 0.691494240 0.595306300 0.229613090 0.814864530 0.604431460 0.659443760 0.742213880 0.354836110 0.594903090 0.517902210 0.111963550 0.589870400 0.210780920 0.334350440 0.177964080 0.540712920 0.084032910 0.177153840 0.216002400 0.363823300 0.589137400 0.046415060 0.130915060 0.601843010 0.771664020 0.334188490 0.177287580 0.041035200 0.084389630 0.179196640 0.714249430 0.858636960 0.593063680 0.532441000 0.613968020 0.591013800 0.211923380 0.834138940 0.178303590 0.541086930 0.584423660 0.177531620 0.215932500 0.862059200 0.589801050 0.043898580 0.593600870 0.596033060 0.743353030 0.834304560 0.177311640 0.040912100 0.584224850 0.178716270 0.714564270 0.012581810 0.593588150 0.150093580 0.933324420 0.175121450 0.601314240 0.183036390 0.173718430 0.155843940 0.263147920 0.593598010 0.105628000 0.060982000 0.623987690 0.715522600 0.933258360 0.173856080 0.101127890 0.183858190 0.175618650 0.654376470 0.946323040 0.621067590 0.525139980 0.514116370 0.594152140 0.151158290 0.433401840 0.174678390 0.600984900 0.683364940 0.174036790 0.155733180 0.763276980 0.593837450 0.104435150 0.433212970 0.173916170 0.101203020 0.683560930 0.175373290 0.654483130 0.436768250 0.750597970 0.652263920 0.466330610 0.685732520 0.626764710 0.798010960 0.678793760 0.719843610 0.314397270 0.677065960 0.383632540 0.546446300 0.680966210 0.873163580 0.127583740 0.668206780 0.571988950 0.432720060 0.788650920 0.664286890 0.582083790 0.707625340 0.509786350 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) 0.84894993 0.30755498 0.06291593 0.84944870 0.38521487 0.44436904 0.09886689 0.30729837 0.19251922 0.09884990 0.38342886 0.31768362 0.85727793 0.54148158 0.43686913 0.10300386 0.53749859 0.30683621 0.84774177 0.45885442 0.06629128 0.84531414 0.22966060 0.44205668 0.09936572 0.45852458 0.19177523 0.09513144 0.22890698 0.31394906 0.32275129 0.65674436 0.52258428 0.84936907 0.30792960 0.56494401 0.84932338 0.38425266 0.93911840 0.09909735 0.30876821 0.69404598 0.09994157 0.38705353 0.81300134 0.84995911 0.53722153 0.94885664 0.10022898 0.54236172 0.82419764 0.85081947 0.46408830 0.56159935 0.84536223 0.22889621 0.94252167 0.09980215 0.46555531 0.69132422 0.09546479 0.22994151 0.81497844 0.34901414 0.30753960 0.06303185 0.34955209 0.38491836 0.44358217 0.59903986 0.30770109 0.19254102 0.60004319 0.38366364 0.31819403 0.35364640 0.53989597 0.43273347 0.60680547 0.53963730 0.31041880 0.35231994 0.45884437 0.06786773 0.34515067 0.22940069 0.44189482 0.60128328 0.45982285 0.19621984 0.59528462 0.22924500 0.31400193 0.34869368 0.30768234 0.56479788 0.35028420 0.38435608 0.93972587 0.59896527 0.30827490 0.69333823 0.59970466 0.38635420 0.81223516 0.34957393 0.53679952 0.95085092 0.59825832 0.53949689 0.82467046 0.35050453 0.46360874 0.56279710 0.34538805 0.22889176 0.94269117 0.60107926 0.46468688 0.69149424 0.59530630 0.22961309 0.81486453 0.60443146 0.65944376 0.74221388 0.35483611 0.59490309 0.51790221 0.11196355 0.58987040 0.21078092 0.33435044 0.17796408 0.54071292 0.08403291 0.17715384 0.21600240 0.36382330 0.58913740 0.04641506 0.13091506 0.60184301 0.77166402 0.33418849 0.17728758 0.04103520 0.08438963 0.17919664 0.71424943 0.85863696 0.59306368 0.53244100 0.61396802 0.59101380 0.21192338 0.83413894 0.17830359 0.54108693 0.58442366 0.17753162 0.21593250 0.86205920 0.58980105 0.04389858 0.59360087 0.59603306 0.74335303 0.83430456 0.17731164 0.04091210 0.58422485 0.17871627 0.71456427 0.01258181 0.59358815 0.15009358 0.93332442 0.17512145 0.60131424 0.18303639 0.17371843 0.15584394 0.26314792 0.59359801 0.10562800 0.06098200 0.62398769 0.71552260 0.93325836 0.17385608 0.10112789 0.18385819 0.17561865 0.65437647 0.94632304 0.62106759 0.52513998 0.51411637 0.59415214 0.15115829 0.43340184 0.17467839 0.60098490 0.68336494 0.17403679 0.15573318 0.76327698 0.59383745 0.10443515 0.43321297 0.17391617 0.10120302 0.68356093 0.17537329 0.65448313 0.43676825 0.75059797 0.65226392 0.46633061 0.68573252 0.62676471 0.79801096 0.67879376 0.71984361 0.31439727 0.67706596 0.38363254 0.54644630 0.68096621 0.87316358 0.12758374 0.66820678 0.57198895 0.43272006 0.78865092 0.66428689 0.58208379 0.70762534 0.50978635 position of ions in cartesian coordinates (Angst): 6.50558821 7.78919893 0.68183629 6.50941033 9.75602884 4.81574282 0.75762686 7.78269998 2.08638084 0.75749667 9.71079599 3.44281999 6.56940651 13.71367079 4.73446435 0.78932888 13.61279679 3.32526379 6.49632996 11.62103881 0.71841584 6.47772679 5.81643029 4.79068318 0.76144945 11.61268522 2.07831803 0.72900174 5.79734396 3.40234759 2.47327541 16.63283901 5.66338171 6.50880012 7.79868664 6.12244512 6.50844999 9.73165972 10.17747027 0.75939290 7.81992544 7.52155674 0.76586225 9.80259511 8.81070690 6.51332166 13.60577991 10.28300611 0.76806470 13.73596139 8.93204412 6.51991468 11.75359310 6.08619817 6.47809530 5.79707119 10.21435239 0.76479386 11.79074689 7.49206032 0.73155623 5.82354467 8.83213325 2.67453026 7.78880942 0.68309255 2.67865262 9.74851937 4.80721531 4.59050235 7.79289935 2.08661709 4.59819097 9.71674208 3.44835143 2.71002773 13.67351332 4.68964513 4.65001100 13.66696219 3.36408924 2.69986293 11.62078428 0.73550024 2.64492410 5.80984776 4.78892906 4.60769390 11.64556546 2.12648542 4.56172557 5.80590472 3.40292056 2.67207454 7.79242448 6.12086147 2.68426285 9.73427895 10.18405358 4.58993076 7.80743177 7.51388667 4.59559678 9.78488374 8.80240361 2.67881998 13.59509200 10.30461864 4.58451333 13.66340614 8.93716819 2.68595126 11.74144767 6.09917850 2.64674317 5.79695849 10.21618931 4.60613048 11.76875286 7.49390287 4.56189171 5.81522704 8.83089878 4.63181872 16.70120455 8.04356479 2.71914459 15.06663464 5.61264090 0.85798788 14.93917572 2.28428763 2.56216086 4.50715388 5.85984650 0.64395259 4.48663358 2.34087417 2.78801433 14.92061162 0.50301207 1.00321520 15.24239644 8.36272362 2.56091982 4.49002071 0.44470913 0.64668617 4.53836994 7.74050678 6.57982089 15.02004937 5.77020155 4.70489833 14.96813370 2.29666877 6.39209011 4.51575238 5.86389974 4.47849695 4.49620131 2.34011664 6.60604586 14.93741935 0.47574033 4.54882283 15.09525248 8.05591006 6.39335927 4.49063006 0.44337506 4.47697345 4.52620400 7.74391878 0.09641567 15.03333220 1.62660315 7.15215836 4.43516087 6.51659876 1.40262616 4.39962770 1.68892130 2.01652883 15.03358192 1.14471810 0.46731116 15.80323703 7.75430445 7.15165214 4.40311385 1.09594924 1.40892370 4.44775305 7.09164794 7.25176809 15.72928200 5.69107850 3.93972515 15.04761593 1.63814169 3.32120164 4.42393984 6.51302962 5.23669387 4.40769055 1.68772096 5.84906783 15.03964603 1.13179087 3.31975431 4.40463570 1.09676344 5.23819576 4.44153902 7.09280385 3.34699878 19.00979431 7.06875369 3.57353810 17.36699895 6.79241212 6.11523779 17.19126652 7.80113236 2.40925772 17.14750792 4.15752558 4.18747264 17.24628643 9.46270074 0.97768696 16.92313855 6.19879297 3.31597709 19.97353093 7.19904974 4.46056629 17.92146089 5.52468722 -------------------------------------------------------------------------------------------------------- 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 810227. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9212. 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 2362 Maximum index for augmentation-charges 4210 (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) : 0.2095465E+04 (-0.1161184E+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 = 23403.36266930 -Hartree energ DENC = -37578.83093834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25123620 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00231151 eigenvalues EBANDS = -539.40311778 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2095.46489077 eV energy without entropy = 2095.46720228 energy(sigma->0) = 2095.46566127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2234502E+04 (-0.2147447E+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 = 23403.36266930 -Hartree energ DENC = -37578.83093834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25123620 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00589346 eigenvalues EBANDS = -2773.91362115 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.03740763 eV energy without entropy = -139.04330109 energy(sigma->0) = -139.03937212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3224923E+03 (-0.3191511E+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 = 23403.36266930 -Hartree energ DENC = -37578.83093834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25123620 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01268641 eigenvalues EBANDS = -3096.41276282 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.52975635 eV energy without entropy = -461.54244276 energy(sigma->0) = -461.53398515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1295559E+02 (-0.1284458E+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 = 23403.36266930 -Hartree energ DENC = -37578.83093834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25123620 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02815758 eigenvalues EBANDS = -3109.32750981 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.48534733 eV energy without entropy = -474.45718975 energy(sigma->0) = -474.47596147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4404440E+00 (-0.4393034E+00) number of electron 325.9999831 magnetization augmentation part 11.9010411 magnetization Broyden mixing: rms(total) = 0.42234E+01 rms(broyden)= 0.42196E+01 rms(prec ) = 0.43804E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -37578.83093834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25123620 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02711409 eigenvalues EBANDS = -3109.76899726 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.92579129 eV energy without entropy = -474.89867720 energy(sigma->0) = -474.91675326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2920111E+02 (-0.1287256E+02) number of electron 325.9999846 magnetization augmentation part 9.4643216 magnetization Broyden mixing: rms(total) = 0.25217E+01 rms(broyden)= 0.25207E+01 rms(prec ) = 0.25510E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0529 1.0529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -37974.18867861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.40893511 PAW double counting = 19934.43907891 -19265.09744021 entropy T*S EENTRO = 0.00440833 eigenvalues EBANDS = -2704.53552597 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72467893 eV energy without entropy = -445.72908726 energy(sigma->0) = -445.72614838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.7022540E-01 (-0.1674565E+01) number of electron 325.9999847 magnetization augmentation part 8.8847543 magnetization Broyden mixing: rms(total) = 0.10770E+01 rms(broyden)= 0.10768E+01 rms(prec ) = 0.11038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1870 1.1870 1.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38038.08368033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.89949246 PAW double counting = 28220.98905543 -27551.64524464 entropy T*S EENTRO = 0.01439558 eigenvalues EBANDS = -2646.07301555 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65445354 eV energy without entropy = -445.66884912 energy(sigma->0) = -445.65925206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.3205652E+00 (-0.3983176E+00) number of electron 325.9999849 magnetization augmentation part 9.3120688 magnetization Broyden mixing: rms(total) = 0.60975E+00 rms(broyden)= 0.60839E+00 rms(prec ) = 0.66185E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1723 1.6632 0.9268 0.9268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38050.06578301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.58185766 PAW double counting = 31553.84983908 -30884.11733069 entropy T*S EENTRO = -0.04838848 eigenvalues EBANDS = -2635.77862645 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.33388838 eV energy without entropy = -445.28549990 energy(sigma->0) = -445.31775889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2424 total energy-change (2. order) :-0.1383066E+00 (-0.6792809E+00) number of electron 325.9999846 magnetization augmentation part 9.1673619 magnetization Broyden mixing: rms(total) = 0.38874E+00 rms(broyden)= 0.38713E+00 rms(prec ) = 0.41151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2086 2.3589 1.0017 1.0017 0.4721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38079.74819696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.38608965 PAW double counting = 33213.07756950 -32543.70977093 entropy T*S EENTRO = 0.00334278 eigenvalues EBANDS = -2608.72577255 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47219500 eV energy without entropy = -445.47553777 energy(sigma->0) = -445.47330926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.6651190E-01 (-0.7824471E-01) number of electron 325.9999847 magnetization augmentation part 9.1193074 magnetization Broyden mixing: rms(total) = 0.27779E+00 rms(broyden)= 0.27773E+00 rms(prec ) = 0.30454E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1669 2.3631 1.0500 1.0500 0.6857 0.6857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38105.51047324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69903679 PAW double counting = 35041.38133045 -34372.15000136 entropy T*S EENTRO = 0.00332540 eigenvalues EBANDS = -2585.07344466 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40568310 eV energy without entropy = -445.40900850 energy(sigma->0) = -445.40679156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2264 total energy-change (2. order) : 0.1844786E+00 (-0.3024631E-01) number of electron 325.9999847 magnetization augmentation part 9.1280242 magnetization Broyden mixing: rms(total) = 0.16268E+00 rms(broyden)= 0.16264E+00 rms(prec ) = 0.18481E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1650 2.4633 1.1291 1.1291 0.8636 0.8636 0.5413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38104.55065893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61778086 PAW double counting = 34965.33136318 -34295.90385567 entropy T*S EENTRO = 0.00394511 eigenvalues EBANDS = -2585.96432257 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.22120450 eV energy without entropy = -445.22514961 energy(sigma->0) = -445.22251953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.7700801E-01 (-0.1572547E-01) number of electron 325.9999846 magnetization augmentation part 9.1348395 magnetization Broyden mixing: rms(total) = 0.11243E+00 rms(broyden)= 0.11239E+00 rms(prec ) = 0.13106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1590 2.4743 1.0142 1.0142 1.1147 1.1147 0.6905 0.6905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38106.08725847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68401785 PAW double counting = 34966.86890622 -34297.34985851 entropy T*S EENTRO = 0.01938568 eigenvalues EBANDS = -2584.52393276 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.14419649 eV energy without entropy = -445.16358216 energy(sigma->0) = -445.15065838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2038849E-01 (-0.4384140E-02) number of electron 325.9999847 magnetization augmentation part 9.1885493 magnetization Broyden mixing: rms(total) = 0.39529E-01 rms(broyden)= 0.38304E-01 rms(prec ) = 0.41361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1961 2.5433 1.4613 1.1083 1.1083 1.0867 1.0867 0.5873 0.5873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38107.21486481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68118926 PAW double counting = 34927.30404422 -34257.73427559 entropy T*S EENTRO = -0.02080032 eigenvalues EBANDS = -2583.38364426 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.12380800 eV energy without entropy = -445.10300767 energy(sigma->0) = -445.11687455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.6520596E-02 (-0.1857830E-02) number of electron 325.9999847 magnetization augmentation part 9.1960534 magnetization Broyden mixing: rms(total) = 0.37714E-01 rms(broyden)= 0.37590E-01 rms(prec ) = 0.41444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2221 2.6051 2.0425 1.0848 1.0848 1.0746 1.0746 0.7071 0.6626 0.6626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38109.94590057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84547700 PAW double counting = 34940.32435960 -34270.75341675 entropy T*S EENTRO = -0.02310325 eigenvalues EBANDS = -2580.82228813 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.13032859 eV energy without entropy = -445.10722535 energy(sigma->0) = -445.12262751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1314719E-02 (-0.2681345E-03) number of electron 325.9999847 magnetization augmentation part 9.1925698 magnetization Broyden mixing: rms(total) = 0.25060E-01 rms(broyden)= 0.25057E-01 rms(prec ) = 0.28556E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2503 2.5565 2.4093 1.1933 1.1933 1.0610 1.0610 0.8850 0.8850 0.6294 0.6294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38111.10771207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90358073 PAW double counting = 34942.38355323 -34272.81200270 entropy T*S EENTRO = -0.02230632 eigenvalues EBANDS = -2579.72129970 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.13164331 eV energy without entropy = -445.10933699 energy(sigma->0) = -445.12420787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1239723E-02 (-0.1435703E-03) number of electron 325.9999847 magnetization augmentation part 9.1873656 magnetization Broyden mixing: rms(total) = 0.60643E-02 rms(broyden)= 0.57897E-02 rms(prec ) = 0.78527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 2.9724 2.5536 1.1842 1.1842 1.0852 1.0852 0.9614 0.9614 0.8365 0.6321 0.6321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38111.57372220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92778935 PAW double counting = 34931.64961077 -34262.08212702 entropy T*S EENTRO = -0.01782152 eigenvalues EBANDS = -2579.28115593 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.13288303 eV energy without entropy = -445.11506152 energy(sigma->0) = -445.12694253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1984307E-02 (-0.6852991E-04) number of electron 325.9999847 magnetization augmentation part 9.1910336 magnetization Broyden mixing: rms(total) = 0.15128E-01 rms(broyden)= 0.15090E-01 rms(prec ) = 0.17830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2663 2.9397 2.4240 1.3327 1.3327 1.0799 1.0799 1.1215 1.1215 0.6261 0.6261 0.7559 0.7559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38112.23736802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95708251 PAW double counting = 34932.38999309 -34262.82890713 entropy T*S EENTRO = -0.02135601 eigenvalues EBANDS = -2578.63885528 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.13486734 eV energy without entropy = -445.11351133 energy(sigma->0) = -445.12774867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.6205111E-03 (-0.2502715E-04) number of electron 325.9999847 magnetization augmentation part 9.1844556 magnetization Broyden mixing: rms(total) = 0.52471E-02 rms(broyden)= 0.50434E-02 rms(prec ) = 0.64021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2922 3.3357 2.5101 1.8209 1.2333 1.2333 1.0242 1.0242 0.9575 0.9575 0.7263 0.7263 0.6247 0.6247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38112.29656776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97039310 PAW double counting = 34938.56051630 -34269.00297137 entropy T*S EENTRO = -0.01729200 eigenvalues EBANDS = -2578.59410962 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.13548785 eV energy without entropy = -445.11819585 energy(sigma->0) = -445.12972385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1917626E-02 (-0.3474440E-04) number of electron 325.9999847 magnetization augmentation part 9.1861714 magnetization Broyden mixing: rms(total) = 0.37187E-02 rms(broyden)= 0.37009E-02 rms(prec ) = 0.45753E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3119 3.2764 2.5694 2.3439 1.2497 1.2497 0.9994 0.9994 1.0585 1.0585 0.7984 0.7984 0.6313 0.6313 0.7027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38112.48191225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97682424 PAW double counting = 34936.29212267 -34266.73838151 entropy T*S EENTRO = -0.01891692 eigenvalues EBANDS = -2578.41168521 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.13740548 eV energy without entropy = -445.11848856 energy(sigma->0) = -445.13109984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.8196256E-03 (-0.2387679E-04) number of electron 325.9999847 magnetization augmentation part 9.1873483 magnetization Broyden mixing: rms(total) = 0.18148E-02 rms(broyden)= 0.18100E-02 rms(prec ) = 0.24121E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3503 3.8074 2.6706 2.4853 1.2466 1.2466 1.0482 1.0482 1.1671 1.1671 0.9000 0.7882 0.7882 0.6312 0.6312 0.6288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38112.28240312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96839294 PAW double counting = 34932.94758417 -34263.39294376 entropy T*S EENTRO = -0.01851559 eigenvalues EBANDS = -2578.60488325 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.13822510 eV energy without entropy = -445.11970952 energy(sigma->0) = -445.13205324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.6225951E-03 (-0.1234941E-04) number of electron 325.9999847 magnetization augmentation part 9.1888856 magnetization Broyden mixing: rms(total) = 0.54451E-02 rms(broyden)= 0.54371E-02 rms(prec ) = 0.63185E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4139 4.8299 2.9182 2.4587 1.2299 1.2299 1.1884 1.1884 1.1088 1.1088 0.9594 0.9594 0.7607 0.7607 0.6363 0.6363 0.6495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38112.16971007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96640915 PAW double counting = 34932.94929789 -34263.39268321 entropy T*S EENTRO = -0.01930526 eigenvalues EBANDS = -2578.71739971 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.13884770 eV energy without entropy = -445.11954244 energy(sigma->0) = -445.13241261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.1792681E-03 (-0.3227576E-05) number of electron 325.9999847 magnetization augmentation part 9.1865418 magnetization Broyden mixing: rms(total) = 0.19402E-02 rms(broyden)= 0.18736E-02 rms(prec ) = 0.20626E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4937 5.9713 2.8631 2.4917 1.7842 1.1950 1.1950 1.0248 1.0248 1.2017 1.2017 1.1097 0.8644 0.7991 0.7991 0.6344 0.6344 0.5991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38112.10014618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96908743 PAW double counting = 34935.68518250 -34266.12879899 entropy T*S EENTRO = -0.01784993 eigenvalues EBANDS = -2578.79104530 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.13902697 eV energy without entropy = -445.12117704 energy(sigma->0) = -445.13307699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1476183E-03 (-0.7293815E-05) number of electron 325.9999847 magnetization augmentation part 9.1861158 magnetization Broyden mixing: rms(total) = 0.74570E-03 rms(broyden)= 0.74391E-03 rms(prec ) = 0.81939E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4886 6.4623 2.8956 2.4817 1.9997 1.1869 1.1869 1.0214 1.0214 1.1173 1.1173 1.1051 0.8067 0.8067 0.8617 0.8617 0.6337 0.6337 0.5960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38112.02140328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97056153 PAW double counting = 34937.68925111 -34268.13214013 entropy T*S EENTRO = -0.01811546 eigenvalues EBANDS = -2578.87187187 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.13917458 eV energy without entropy = -445.12105913 energy(sigma->0) = -445.13313610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1208 total energy-change (2. order) :-0.3352383E-04 (-0.9659568E-06) number of electron 325.9999847 magnetization augmentation part 9.1868602 magnetization Broyden mixing: rms(total) = 0.16604E-02 rms(broyden)= 0.16549E-02 rms(prec ) = 0.19207E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4885 6.5317 2.8176 2.3825 2.3825 1.0651 1.0651 1.1642 1.1642 1.1237 1.1237 1.1378 1.1378 0.8613 0.8613 0.7929 0.7929 0.6357 0.6357 0.6046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38111.95240489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96841697 PAW double counting = 34936.59598045 -34267.03808024 entropy T*S EENTRO = -0.01848545 eigenvalues EBANDS = -2578.93917846 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.13920811 eV energy without entropy = -445.12072266 energy(sigma->0) = -445.13304629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.2061949E-04 (-0.5312198E-06) number of electron 325.9999847 magnetization augmentation part 9.1864905 magnetization Broyden mixing: rms(total) = 0.43050E-03 rms(broyden)= 0.42058E-03 rms(prec ) = 0.48433E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5321 7.0544 2.7489 2.7489 2.5004 1.3583 1.3583 1.1366 1.1366 1.0949 1.0949 1.1202 1.1202 0.9096 0.9096 0.8198 0.8198 0.8340 0.6356 0.6356 0.6047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38111.89630846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96844259 PAW double counting = 34936.61437520 -34267.05665350 entropy T*S EENTRO = -0.01817470 eigenvalues EBANDS = -2578.99545336 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.13922873 eV energy without entropy = -445.12105403 energy(sigma->0) = -445.13317050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.2671805E-04 (-0.4906652E-06) number of electron 325.9999847 magnetization augmentation part 9.1862112 magnetization Broyden mixing: rms(total) = 0.48204E-03 rms(broyden)= 0.47516E-03 rms(prec ) = 0.54426E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5424 7.2758 2.8877 2.8877 2.3823 1.5703 1.5703 1.2018 1.2018 1.0531 1.0531 1.0300 1.0300 1.0744 1.0744 0.8350 0.8350 0.7748 0.7748 0.6358 0.6358 0.6061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38111.82120854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96788284 PAW double counting = 34936.82003975 -34267.26261470 entropy T*S EENTRO = -0.01801151 eigenvalues EBANDS = -2579.06988679 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.13925545 eV energy without entropy = -445.12124394 energy(sigma->0) = -445.13325161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1020868E-04 (-0.1257309E-06) number of electron 325.9999847 magnetization augmentation part 9.1865189 magnetization Broyden mixing: rms(total) = 0.51671E-03 rms(broyden)= 0.51270E-03 rms(prec ) = 0.59415E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5736 7.5375 2.9915 2.9915 2.5469 2.1547 1.1125 1.1125 1.2152 1.2152 1.4099 1.0338 1.0338 1.0862 1.0862 0.8890 0.8890 0.8578 0.7908 0.7908 0.6352 0.6352 0.6036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38111.78827289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96717476 PAW double counting = 34936.37765680 -34266.82003408 entropy T*S EENTRO = -0.01822264 eigenvalues EBANDS = -2579.10211111 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.13926565 eV energy without entropy = -445.12104301 energy(sigma->0) = -445.13319144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.9952175E-05 (-0.1430237E-06) number of electron 325.9999847 magnetization augmentation part 9.1865189 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23403.36266930 -Hartree energ DENC = -38111.74605800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96645246 PAW double counting = 34936.00064082 -34266.44270061 entropy T*S EENTRO = -0.01825732 eigenvalues EBANDS = -2579.14389646 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.13927561 eV energy without entropy = -445.12101829 energy(sigma->0) = -445.13318983 -------------------------------------------------------------------------------------------------------- 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 -89.3877 2 -89.4199 3 -89.3864 4 -89.4005 5 -89.6771 6 -89.6397 7 -89.2822 8 -89.7470 9 -89.2901 10 -89.7403 11 -91.4130 12 -89.3603 13 -89.4039 14 -89.3787 15 -89.4720 16 -89.5693 17 -89.6158 18 -89.3890 19 -89.7345 20 -89.4166 21 -89.7466 22 -89.3849 23 -89.4503 24 -89.3876 25 -89.3897 26 -89.8645 27 -89.6352 28 -89.2455 29 -89.7533 30 -89.2880 31 -89.7418 32 -89.3707 33 -89.4043 34 -89.3704 35 -89.4530 36 -89.5207 37 -89.8194 38 -89.4463 39 -89.7342 40 -89.4489 41 -89.7462 42 -91.2556 43 -76.9599 44 -76.4925 45 -76.5615 46 -76.5595 47 -76.4068 48 -76.4844 49 -76.5594 50 -76.5634 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11.62104 0.71842 0.064058 0.007919 0.023255 6.47773 5.81643 4.79068 -0.001698 0.013051 -0.026094 0.76145 11.61269 2.07832 0.023051 0.006813 -0.027049 0.72900 5.79734 3.40235 0.000684 0.012148 0.026530 2.47328 16.63284 5.66338 -0.001735 0.440580 -0.390642 6.50880 7.79869 6.12245 -0.001767 0.003867 0.037650 6.50845 9.73166 10.17747 -0.003111 -0.020926 -0.062437 0.75939 7.81993 7.52156 0.003575 0.004773 -0.043673 0.76586 9.80260 8.81071 0.005346 0.039503 0.055597 6.51332 13.60578 10.28301 0.041932 0.015988 -0.110421 0.76806 13.73596 8.93204 -0.010260 -0.818755 0.403775 6.51991 11.75359 6.08620 0.009463 -0.019231 0.110445 6.47810 5.79707 10.21435 -0.003654 0.012904 -0.026310 0.76479 11.79075 7.49206 -0.004202 0.128263 0.002623 0.73156 5.82354 8.83213 0.000909 0.004119 0.036354 2.67453 7.78881 0.68309 0.002923 0.007934 0.035721 2.67865 9.74852 4.80722 -0.011426 0.056234 -0.042215 4.59050 7.79290 2.08662 0.000589 -0.010746 -0.036393 4.59819 9.71674 3.44835 -0.005580 0.006758 0.046804 2.71003 13.67351 4.68965 0.009523 -0.259290 -0.164037 4.65001 13.66696 3.36409 0.006245 -0.023052 0.009828 2.69986 11.62078 0.73550 -0.030545 -0.029097 0.057870 2.64492 5.80985 4.78893 0.001397 0.016661 -0.033568 4.60769 11.64557 2.12649 -0.007159 -0.016451 -0.092106 4.56173 5.80590 3.40292 0.002631 0.011744 0.028897 2.67207 7.79242 6.12086 0.003781 0.029627 0.038161 2.68426 9.73428 10.18405 0.000935 -0.002572 -0.057471 4.58993 7.80743 7.51389 0.002860 0.003166 -0.038070 4.59560 9.78488 8.80240 -0.005927 -0.012691 0.082679 2.67882 13.59509 10.30462 -0.053009 -0.044227 -0.033893 4.58451 13.66341 8.93717 -0.040136 0.126044 -0.031436 2.68595 11.74145 6.09918 -0.020091 0.092952 0.082962 2.64674 5.79696 10.21619 0.002943 0.010244 -0.028703 4.60613 11.76875 7.49390 -0.018205 -0.027564 -0.108810 4.56189 5.81523 8.83090 -0.001510 0.010528 0.032518 4.63182 16.70120 8.04356 -0.180167 -0.311299 -0.206367 2.71914 15.06663 5.61264 0.002263 -0.940495 0.140025 0.85799 14.93918 2.28429 -0.007544 0.012204 0.027174 2.56216 4.50715 5.85985 0.000748 -0.006831 0.006839 0.64395 4.48663 2.34087 0.001215 -0.014906 -0.003939 2.78801 14.92061 0.50301 0.023569 0.025536 0.002061 1.00322 15.24240 8.36272 0.014069 1.073497 -0.798456 2.56092 4.49002 0.44471 0.000874 -0.013222 0.004825 0.64669 4.53837 7.74051 0.000306 -0.015158 -0.004040 6.57982 15.02005 5.77020 0.095159 0.142604 0.067755 4.70490 14.96813 2.29667 0.033926 0.023285 0.029288 6.39209 4.51575 5.86390 -0.000742 -0.016286 0.004397 4.47850 4.49620 2.34012 -0.000015 -0.013778 -0.005034 6.60605 14.93742 0.47574 0.035018 0.059779 -0.018249 4.54882 15.09525 8.05591 -0.007679 -0.252631 0.049669 6.39336 4.49063 0.44338 0.002417 -0.012170 0.003260 4.47697 4.52620 7.74392 0.001891 -0.015463 -0.005631 0.09642 15.03333 1.62660 -0.014392 -0.029537 0.003656 7.15216 4.43516 6.51660 0.005110 0.006977 0.004242 1.40263 4.39963 1.68892 0.003221 0.006576 -0.004188 2.01653 15.03358 1.14472 0.008128 0.004601 0.008573 0.46731 15.80324 7.75430 0.085570 -0.524317 0.511031 7.15165 4.40311 1.09595 0.002328 0.005758 0.002116 1.40892 4.44775 7.09165 0.004170 0.005256 -0.005221 7.25177 15.72928 5.69108 -0.235655 -0.105007 -0.146422 3.93973 15.04762 1.63814 -0.034761 -0.030893 0.023439 3.32120 4.42394 6.51303 0.006831 0.009798 0.003694 5.23669 4.40769 1.68772 0.002924 0.008708 -0.003095 5.84907 15.03965 1.13179 -0.092180 0.026530 0.076270 3.31975 4.40464 1.09676 0.001905 0.006191 0.003988 5.23820 4.44154 7.09280 0.004702 0.003707 -0.004619 3.34700 19.00979 7.06875 -0.108030 0.607349 0.162971 3.57354 17.36700 6.79241 0.466137 0.565246 -0.794562 6.11524 17.19127 7.80113 0.265374 0.181040 -0.149031 2.40926 17.14751 4.15753 0.044419 0.276583 0.241565 4.18747 17.24629 9.46270 -0.205407 0.235957 0.011326 0.97769 16.92314 6.19879 -0.141832 0.100472 0.091202 3.31598 19.97353 7.19905 -0.048904 -0.280388 0.012549 4.46057 17.92146 5.52469 -0.010199 -0.504463 0.917246 ----------------------------------------------------------------------------------- total drift: 0.040612 -0.000314 0.044581 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.1392756071 eV energy without entropy= -445.1210182907 energy(sigma->0) = -445.13318983 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.706 2 0.723 0.930 0.061 1.714 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.704 0.924 0.159 1.787 6 0.707 0.929 0.151 1.787 7 0.724 0.942 0.060 1.726 8 0.706 0.915 0.148 1.769 9 0.724 0.941 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.628 0.958 0.495 2.081 12 0.724 0.928 0.057 1.710 13 0.722 0.932 0.062 1.716 14 0.725 0.925 0.057 1.706 15 0.723 0.919 0.060 1.702 16 0.710 0.931 0.151 1.791 17 0.704 0.929 0.176 1.809 18 0.724 0.925 0.056 1.705 19 0.706 0.918 0.148 1.772 20 0.724 0.914 0.055 1.693 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.926 0.061 1.710 24 0.724 0.926 0.057 1.707 25 0.723 0.935 0.063 1.720 26 0.706 0.914 0.155 1.775 27 0.708 0.926 0.151 1.785 28 0.724 0.944 0.060 1.728 29 0.706 0.915 0.148 1.769 30 0.724 0.940 0.059 1.724 31 0.706 0.916 0.148 1.770 32 0.724 0.927 0.057 1.709 33 0.722 0.930 0.062 1.714 34 0.724 0.926 0.057 1.708 35 0.723 0.924 0.060 1.707 36 0.709 0.933 0.151 1.793 37 0.706 0.911 0.152 1.768 38 0.723 0.921 0.056 1.700 39 0.706 0.918 0.148 1.772 40 0.723 0.922 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.625 0.959 0.498 2.082 43 1.237 2.987 0.006 4.229 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 2.936 0.009 4.192 48 1.241 2.956 0.009 4.206 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.188 51 1.245 2.939 0.010 4.194 52 1.247 2.935 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.193 56 1.236 2.971 0.005 4.212 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 0.006 0.000 0.151 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.148 0.006 0.000 0.154 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.138 0.006 0.000 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.135 0.007 0.000 0.143 74 1.010 2.021 0.011 3.042 75 1.474 3.756 0.006 5.235 76 1.476 3.747 0.006 5.229 77 1.476 3.749 0.006 5.230 78 1.472 3.758 0.005 5.236 79 1.471 3.743 0.007 5.222 80 1.500 3.597 0.005 5.101 -------------------------------------------------- tot 61.81 110.44 5.03 177.27 total amount of memory used by VASP MPI-rank0 810227. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9212. 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): 784.402 User time (sec): 782.643 System time (sec): 1.760 Elapsed time (sec): 784.476 Maximum memory used (kb): 1593476. Average memory used (kb): N/A Minor page faults: 174464 Major page faults: 0 Voluntary context switches: 8568