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 20:03:56 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.37 18 2.38 6 0.104 0.538 0.308- 44 1.68 5 2.36 9 2.36 26 2.36 7 0.850 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.194- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.342 0.661 0.517- 76 1.61 43 1.66 78 1.67 74 1.75 80 1.86 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39 15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.850 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36 17 0.102 0.543 0.826- 48 1.65 36 2.35 16 2.35 20 2.40 18 0.851 0.464 0.562- 2 2.37 20 2.38 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 0.467 0.693- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 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 3 2.38 24 2.38 39 2.38 23 0.349 0.386 0.445- 4 2.36 25 2.36 32 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36 26 0.357 0.542 0.433- 43 1.64 27 2.35 6 2.36 38 2.39 27 0.608 0.539 0.309- 52 1.68 26 2.35 30 2.36 5 2.37 28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.36 29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.602 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.38 36 0.350 0.536 0.952- 47 1.68 28 2.34 17 2.35 37 2.35 37 0.598 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.350 0.465 0.562- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.465 0.692- 38 2.38 35 2.38 18 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.598 0.660 0.745- 77 1.59 75 1.60 56 1.63 74 1.73 43 0.367 0.596 0.515- 26 1.64 11 1.66 44 0.112 0.590 0.210- 59 1.01 6 1.68 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.365 0.589 0.047- 62 1.01 36 1.68 48 0.139 0.602 0.772- 63 0.98 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.863 0.592 0.534- 66 0.98 5 1.66 52 0.615 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.68 56 0.598 0.595 0.745- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.062 0.622 0.715- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.941 0.622 0.520- 51 0.98 67 0.514 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.435 0.753 0.658- 79 0.96 74 0.447 0.688 0.646- 42 1.73 11 1.75 75 0.792 0.679 0.717- 42 1.60 76 0.297 0.680 0.379- 11 1.61 77 0.547 0.680 0.879- 42 1.59 78 0.138 0.667 0.568- 11 1.67 79 0.432 0.791 0.663- 73 0.96 80 0.564 0.689 0.491- 11 1.86 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.849116800 0.307538570 0.062992830 0.849755570 0.385205040 0.444656920 0.099132020 0.307356520 0.192797040 0.099348500 0.383496040 0.317798490 0.857360960 0.541191720 0.437272000 0.104282340 0.538179700 0.307845890 0.850423290 0.458812250 0.065713150 0.845380220 0.229669590 0.442147160 0.100358890 0.458900460 0.193765060 0.095238470 0.228920290 0.313912840 0.342230770 0.660922050 0.517267250 0.849432000 0.307929770 0.564918740 0.849826160 0.384126660 0.939079360 0.099459260 0.308972030 0.694103310 0.100204290 0.387509960 0.812403110 0.850155440 0.537465330 0.949140590 0.102316670 0.542580620 0.825681400 0.851041370 0.463985310 0.562294530 0.845394660 0.228922560 0.942595960 0.100219640 0.466660840 0.692576170 0.095599290 0.229991750 0.814961410 0.349040030 0.307555150 0.062942560 0.349212010 0.386110110 0.444736550 0.598997610 0.307657830 0.192753560 0.599688160 0.383775380 0.318241010 0.356910660 0.541547110 0.432804760 0.608132150 0.539021300 0.308661360 0.351689580 0.458473280 0.067793650 0.345296230 0.229625560 0.441945490 0.602367130 0.459490160 0.194909890 0.595383640 0.229221230 0.313990440 0.348927140 0.308246800 0.564362990 0.350004500 0.384247100 0.939729260 0.598946140 0.308285690 0.693563570 0.599549200 0.386287320 0.812428050 0.349943780 0.536488640 0.952115300 0.598092830 0.539473240 0.824520610 0.349973450 0.465237930 0.562320630 0.345559340 0.228905100 0.942726900 0.600233150 0.464568810 0.691647940 0.595384210 0.229599390 0.814727980 0.597681720 0.659724350 0.744874920 0.367187510 0.595752710 0.515498430 0.111529610 0.589686490 0.210353480 0.334555170 0.178192420 0.540707200 0.084211190 0.177181280 0.216034030 0.364520680 0.588796310 0.046906770 0.138503660 0.602393270 0.771736450 0.334329900 0.177327280 0.041007480 0.084514410 0.179274970 0.714234230 0.862530950 0.592074310 0.533628750 0.614856110 0.590915560 0.212258360 0.834277780 0.178286020 0.541002700 0.584529840 0.177556430 0.215913040 0.861096410 0.589797870 0.044342590 0.597724610 0.595275950 0.745212730 0.834440300 0.177342670 0.040864490 0.584452610 0.178701500 0.714557940 0.011698750 0.593338110 0.150102800 0.933424110 0.175127290 0.601283910 0.183129800 0.173726440 0.155793340 0.263663430 0.593918700 0.105628000 0.062142960 0.621616050 0.714754250 0.933362500 0.173848020 0.101089490 0.183952950 0.175655080 0.654323080 0.941299370 0.622100270 0.520091080 0.513706550 0.594219890 0.152705000 0.433642390 0.174751830 0.600916220 0.683466160 0.174076150 0.155693900 0.761785480 0.594294090 0.104840970 0.433278770 0.173925970 0.101238030 0.683719920 0.175327880 0.654418550 0.434863550 0.753431620 0.658011510 0.447438900 0.688011120 0.646367160 0.792078170 0.679004720 0.717035910 0.296987010 0.679790930 0.379042320 0.547355040 0.680294230 0.879163590 0.138240410 0.667346450 0.568456850 0.432288540 0.791475500 0.662583800 0.563967970 0.688720410 0.490732260 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) 0.84911680 0.30753857 0.06299283 0.84975557 0.38520504 0.44465692 0.09913202 0.30735652 0.19279704 0.09934850 0.38349604 0.31779849 0.85736096 0.54119172 0.43727200 0.10428234 0.53817970 0.30784589 0.85042329 0.45881225 0.06571315 0.84538022 0.22966959 0.44214716 0.10035889 0.45890046 0.19376506 0.09523847 0.22892029 0.31391284 0.34223077 0.66092205 0.51726725 0.84943200 0.30792977 0.56491874 0.84982616 0.38412666 0.93907936 0.09945926 0.30897203 0.69410331 0.10020429 0.38750996 0.81240311 0.85015544 0.53746533 0.94914059 0.10231667 0.54258062 0.82568140 0.85104137 0.46398531 0.56229453 0.84539466 0.22892256 0.94259596 0.10021964 0.46666084 0.69257617 0.09559929 0.22999175 0.81496141 0.34904003 0.30755515 0.06294256 0.34921201 0.38611011 0.44473655 0.59899761 0.30765783 0.19275356 0.59968816 0.38377538 0.31824101 0.35691066 0.54154711 0.43280476 0.60813215 0.53902130 0.30866136 0.35168958 0.45847328 0.06779365 0.34529623 0.22962556 0.44194549 0.60236713 0.45949016 0.19490989 0.59538364 0.22922123 0.31399044 0.34892714 0.30824680 0.56436299 0.35000450 0.38424710 0.93972926 0.59894614 0.30828569 0.69356357 0.59954920 0.38628732 0.81242805 0.34994378 0.53648864 0.95211530 0.59809283 0.53947324 0.82452061 0.34997345 0.46523793 0.56232063 0.34555934 0.22890510 0.94272690 0.60023315 0.46456881 0.69164794 0.59538421 0.22959939 0.81472798 0.59768172 0.65972435 0.74487492 0.36718751 0.59575271 0.51549843 0.11152961 0.58968649 0.21035348 0.33455517 0.17819242 0.54070720 0.08421119 0.17718128 0.21603403 0.36452068 0.58879631 0.04690677 0.13850366 0.60239327 0.77173645 0.33432990 0.17732728 0.04100748 0.08451441 0.17927497 0.71423423 0.86253095 0.59207431 0.53362875 0.61485611 0.59091556 0.21225836 0.83427778 0.17828602 0.54100270 0.58452984 0.17755643 0.21591304 0.86109641 0.58979787 0.04434259 0.59772461 0.59527595 0.74521273 0.83444030 0.17734267 0.04086449 0.58445261 0.17870150 0.71455794 0.01169875 0.59333811 0.15010280 0.93342411 0.17512729 0.60128391 0.18312980 0.17372644 0.15579334 0.26366343 0.59391870 0.10562800 0.06214296 0.62161605 0.71475425 0.93336250 0.17384802 0.10108949 0.18395295 0.17565508 0.65432308 0.94129937 0.62210027 0.52009108 0.51370655 0.59421989 0.15270500 0.43364239 0.17475183 0.60091622 0.68346616 0.17407615 0.15569390 0.76178548 0.59429409 0.10484097 0.43327877 0.17392597 0.10123803 0.68371992 0.17532788 0.65441855 0.43486355 0.75343162 0.65801151 0.44743890 0.68801112 0.64636716 0.79207817 0.67900472 0.71703591 0.29698701 0.67979093 0.37904232 0.54735504 0.68029423 0.87916359 0.13824041 0.66734645 0.56845685 0.43228854 0.79147550 0.66258380 0.56396797 0.68872041 0.49073226 position of ions in cartesian coordinates (Angst): 6.50686695 7.78878333 0.68266968 6.51176191 9.75577988 4.81886265 0.75965858 7.78417270 2.08939165 0.76131749 9.71249741 3.44406486 6.57004277 13.70632974 4.73883035 0.79912600 13.63004672 3.33620595 6.51687871 11.61997081 0.71215049 6.47823316 5.81665797 4.79166373 0.76906021 11.62220483 2.09988233 0.72982192 5.79768105 3.40195506 2.62254861 16.73864402 5.60575968 6.50928236 7.79869094 6.12217126 6.51230285 9.72846862 10.17704718 0.76216626 7.82508743 7.52217804 0.76787549 9.81415475 8.80422373 6.51482615 13.61195444 10.28608335 0.78406287 13.74150530 8.94812401 6.52161512 11.75098476 6.09373202 6.47834382 5.79773854 10.21515749 0.76799312 11.81874577 7.50562802 0.73258692 5.82481706 8.83194869 2.67472865 7.78920324 0.68212489 2.67604655 9.77870187 4.81972562 4.59017859 7.79180373 2.08892045 4.59547034 9.71957203 3.44886057 2.73504208 13.71533042 4.69041771 4.66017748 13.65136125 3.34504341 2.69503242 11.61138598 0.73469741 2.64603954 5.81554286 4.78947818 4.61599955 11.63713969 2.11228915 4.56248437 5.80530272 3.40279604 2.67386357 7.80672011 6.11614846 2.68211948 9.73151890 10.18409032 4.58978417 7.80770504 7.51632873 4.59440547 9.78318992 8.80449401 2.68165418 13.58721859 10.31832106 4.58324517 13.66280717 8.93554423 2.68188154 11.78270886 6.09401487 2.64805578 5.79729634 10.21657652 4.59964665 11.76576260 7.49556855 4.56248874 5.81488007 8.82941895 4.58009479 16.70831083 8.07240318 2.81379461 15.08815228 5.58659052 0.85466255 14.93451798 2.27965535 2.56372972 4.51293687 5.85978451 0.64531877 4.48732853 2.34121695 2.79335842 14.91197311 0.50834086 1.06136740 15.25633243 8.36350856 2.56200346 4.49102616 0.44440872 0.64764238 4.54035375 7.74034205 6.60966092 14.99499239 5.78307351 4.71170386 14.96564566 2.30029903 6.39315406 4.51530740 5.86298692 4.47931062 4.49682966 2.33990575 6.59866790 14.93733882 0.48055218 4.58042346 15.07607776 8.07606411 6.39439946 4.49141593 0.44285910 4.47871880 4.52582993 7.74385018 0.08964869 15.02699964 1.62670307 7.15292230 4.43530877 6.51627007 1.40334197 4.39983056 1.68837293 2.02047923 15.04170378 1.14471810 0.47620772 15.74317241 7.74597764 7.15245017 4.40290972 1.09553309 1.40964985 4.44867569 7.09106934 7.21327120 15.75543586 5.63636226 3.93658466 15.04933178 1.65490379 3.32304500 4.42579980 6.51228531 5.23746953 4.40868739 1.68729527 5.83763831 15.05121098 1.13618885 3.32025854 4.40488390 1.09714285 5.23941412 4.44038895 7.09210398 3.33240287 19.08155989 7.13104182 3.42876903 17.42470723 7.00484897 6.06977422 17.19660934 7.77070459 2.27584116 17.21652105 4.10778017 4.19443641 17.22926773 9.52772441 1.05935009 16.90134966 6.16051468 3.31267031 20.04506681 7.18059291 4.32174295 17.44267085 5.31819309 -------------------------------------------------------------------------------------------------------- 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 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. 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 2354 Maximum index for augmentation-charges 4216 (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) : 0.2101511E+04 (-0.1160241E+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 = 23577.12246719 -Hartree energ DENC = -37754.37643376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.08395124 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01637042 eigenvalues EBANDS = -531.42249960 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.51120838 eV energy without entropy = 2101.49483796 energy(sigma->0) = 2101.50575157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2239316E+04 (-0.2146639E+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 = 23577.12246719 -Hartree energ DENC = -37754.37643376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.08395124 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01999523 eigenvalues EBANDS = -2770.74256627 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.80523348 eV energy without entropy = -137.82522871 energy(sigma->0) = -137.81189856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3263884E+03 (-0.3214064E+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 = 23577.12246719 -Hartree energ DENC = -37754.37643376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.08395124 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03036534 eigenvalues EBANDS = -3097.08060312 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.19363090 eV energy without entropy = -464.16326556 energy(sigma->0) = -464.18350912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1295196E+02 (-0.1290057E+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 = 23577.12246719 -Hartree energ DENC = -37754.37643376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.08395124 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03022550 eigenvalues EBANDS = -3110.03270634 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.14559428 eV energy without entropy = -477.11536878 energy(sigma->0) = -477.13551911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.5067267E+00 (-0.5064713E+00) number of electron 325.9999843 magnetization augmentation part 12.2275435 magnetization Broyden mixing: rms(total) = 0.42804E+01 rms(broyden)= 0.42771E+01 rms(prec ) = 0.44762E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -37754.37643376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.08395124 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03026698 eigenvalues EBANDS = -3110.53939156 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.65232098 eV energy without entropy = -477.62205400 energy(sigma->0) = -477.64223199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.2897056E+02 (-0.1480041E+02) number of electron 325.9999830 magnetization augmentation part 9.3620128 magnetization Broyden mixing: rms(total) = 0.27132E+01 rms(broyden)= 0.27109E+01 rms(prec ) = 0.27697E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8963 0.8963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38163.02586807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.54060286 PAW double counting = 19881.25299328 -19212.35817491 entropy T*S EENTRO = 0.02760327 eigenvalues EBANDS = -2693.12326280 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.68176498 eV energy without entropy = -448.70936825 energy(sigma->0) = -448.69096607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.2804639E+01 (-0.2641063E+01) number of electron 325.9999838 magnetization augmentation part 8.8455960 magnetization Broyden mixing: rms(total) = 0.12678E+01 rms(broyden)= 0.12675E+01 rms(prec ) = 0.12972E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0951 1.0951 1.0951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38205.50661757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.29794304 PAW double counting = 26747.50474262 -26078.47419651 entropy T*S EENTRO = -0.01872377 eigenvalues EBANDS = -2651.68461564 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.87712643 eV energy without entropy = -445.85840266 energy(sigma->0) = -445.87088517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.2140815E+00 (-0.9455968E+00) number of electron 325.9999867 magnetization augmentation part 9.4748826 magnetization Broyden mixing: rms(total) = 0.97475E+00 rms(broyden)= 0.97076E+00 rms(prec ) = 0.10871E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0463 1.5876 0.7757 0.7757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38210.31358399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.82218013 PAW double counting = 30682.90518934 -30013.08152198 entropy T*S EENTRO = -0.01154506 eigenvalues EBANDS = -2649.41626779 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.09120795 eV energy without entropy = -446.07966289 energy(sigma->0) = -446.08735959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2456 total energy-change (2. order) :-0.6168349E+00 (-0.7645872E+00) number of electron 325.9999830 magnetization augmentation part 9.0781639 magnetization Broyden mixing: rms(total) = 0.67445E+00 rms(broyden)= 0.66883E+00 rms(prec ) = 0.73291E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0769 2.1243 0.8841 0.8841 0.4149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38239.74785760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.83997450 PAW double counting = 32595.76032950 -31926.42584124 entropy T*S EENTRO = 0.00383147 eigenvalues EBANDS = -2623.14282093 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.70804289 eV energy without entropy = -446.71187436 energy(sigma->0) = -446.70932005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.4693379E+00 (-0.1419568E+00) number of electron 325.9999828 magnetization augmentation part 9.0021834 magnetization Broyden mixing: rms(total) = 0.57166E+00 rms(broyden)= 0.57118E+00 rms(prec ) = 0.63379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0567 2.2601 0.9836 0.9836 0.5280 0.5280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38265.00805132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08743089 PAW double counting = 34425.56278919 -33756.35856925 entropy T*S EENTRO = 0.00333425 eigenvalues EBANDS = -2599.52998019 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.23870504 eV energy without entropy = -446.24203929 energy(sigma->0) = -446.23981645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4587316E+00 (-0.4088654E-01) number of electron 325.9999831 magnetization augmentation part 9.0487319 magnetization Broyden mixing: rms(total) = 0.44289E+00 rms(broyden)= 0.44281E+00 rms(prec ) = 0.50440E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0664 2.3708 1.1303 1.1303 0.6631 0.6631 0.4407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38266.77893184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27698472 PAW double counting = 34591.74531972 -33922.30265202 entropy T*S EENTRO = 0.00645066 eigenvalues EBANDS = -2597.73148609 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77997345 eV energy without entropy = -445.78642411 energy(sigma->0) = -445.78212367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2264 total energy-change (2. order) : 0.4312819E+00 (-0.1206378E+00) number of electron 325.9999840 magnetization augmentation part 9.1789962 magnetization Broyden mixing: rms(total) = 0.88350E-01 rms(broyden)= 0.84688E-01 rms(prec ) = 0.93951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0619 2.4953 1.1578 1.1578 0.6930 0.6930 0.7317 0.5049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38268.96982331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32482848 PAW double counting = 34537.52950258 -33867.90602016 entropy T*S EENTRO = -0.02386425 eigenvalues EBANDS = -2595.30765632 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34869158 eV energy without entropy = -445.32482733 energy(sigma->0) = -445.34073683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2493171E-01 (-0.1609311E-01) number of electron 325.9999840 magnetization augmentation part 9.1977540 magnetization Broyden mixing: rms(total) = 0.67621E-01 rms(broyden)= 0.67314E-01 rms(prec ) = 0.71853E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9840 2.5066 1.1388 1.1388 0.6938 0.6938 0.7507 0.5512 0.3981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38271.85315528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56088603 PAW double counting = 34634.20373588 -33964.58567124 entropy T*S EENTRO = -0.02948105 eigenvalues EBANDS = -2592.67427904 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37362329 eV energy without entropy = -445.34414224 energy(sigma->0) = -445.36379627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.2547161E-02 (-0.1039002E-02) number of electron 325.9999842 magnetization augmentation part 9.2062716 magnetization Broyden mixing: rms(total) = 0.65272E-01 rms(broyden)= 0.64990E-01 rms(prec ) = 0.68925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0721 2.5090 1.4937 0.9411 0.9411 0.9874 0.9874 0.6593 0.6593 0.4707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38272.75207293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60843214 PAW double counting = 34652.09931224 -33982.48220101 entropy T*S EENTRO = -0.04097162 eigenvalues EBANDS = -2591.81301067 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37617045 eV energy without entropy = -445.33519883 energy(sigma->0) = -445.36251325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) :-0.1283661E-01 (-0.2454120E-02) number of electron 325.9999837 magnetization augmentation part 9.1530978 magnetization Broyden mixing: rms(total) = 0.10344E+00 rms(broyden)= 0.10287E+00 rms(prec ) = 0.11900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1789 2.6633 2.6633 1.1676 0.8537 0.8537 0.9715 0.9715 0.5961 0.5961 0.4520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38274.80202201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77297942 PAW double counting = 34674.24599732 -34004.65209952 entropy T*S EENTRO = -0.01857343 eigenvalues EBANDS = -2589.93963025 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38900706 eV energy without entropy = -445.37043363 energy(sigma->0) = -445.38281592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.9919247E-02 (-0.1059140E-02) number of electron 325.9999842 magnetization augmentation part 9.1927354 magnetization Broyden mixing: rms(total) = 0.20706E-01 rms(broyden)= 0.18587E-01 rms(prec ) = 0.21500E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1142 2.6898 2.3866 0.9353 0.9353 1.0414 1.0414 0.8117 0.8117 0.5763 0.5763 0.4501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38275.96448481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79641125 PAW double counting = 34620.60333486 -33950.97265940 entropy T*S EENTRO = -0.03886273 eigenvalues EBANDS = -2588.80716838 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37908782 eV energy without entropy = -445.34022508 energy(sigma->0) = -445.36613357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1883501E-02 (-0.4764347E-03) number of electron 325.9999841 magnetization augmentation part 9.1998782 magnetization Broyden mixing: rms(total) = 0.22667E-01 rms(broyden)= 0.22579E-01 rms(prec ) = 0.26334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0802 2.7622 2.4450 0.9997 0.9997 1.0385 1.0385 0.7350 0.7350 0.5683 0.5683 0.6183 0.4537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38276.15087731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80951638 PAW double counting = 34631.06106931 -33961.43156713 entropy T*S EENTRO = -0.03982375 eigenvalues EBANDS = -2588.63363022 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38097132 eV energy without entropy = -445.34114757 energy(sigma->0) = -445.36769673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.9276831E-03 (-0.5351885E-04) number of electron 325.9999841 magnetization augmentation part 9.1959215 magnetization Broyden mixing: rms(total) = 0.18343E-01 rms(broyden)= 0.18342E-01 rms(prec ) = 0.21597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1435 2.8342 2.3961 1.3348 1.3348 1.0444 1.0444 0.8091 0.8091 0.8141 0.8141 0.5898 0.5898 0.4513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38276.53647545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83200573 PAW double counting = 34630.66902037 -33961.04606493 entropy T*S EENTRO = -0.03900943 eigenvalues EBANDS = -2588.26571668 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38189900 eV energy without entropy = -445.34288957 energy(sigma->0) = -445.36889586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2384128E-02 (-0.5298941E-04) number of electron 325.9999840 magnetization augmentation part 9.1860111 magnetization Broyden mixing: rms(total) = 0.12426E-01 rms(broyden)= 0.12118E-01 rms(prec ) = 0.14103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2147 3.2623 2.6867 1.7942 1.3387 1.0639 1.0639 0.8033 0.8033 0.9684 0.7875 0.7875 0.5975 0.5975 0.4507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38276.76372674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85071932 PAW double counting = 34628.65767938 -33959.04250535 entropy T*S EENTRO = -0.03250972 eigenvalues EBANDS = -2588.05828142 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38428313 eV energy without entropy = -445.35177341 energy(sigma->0) = -445.37344655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1948252E-02 (-0.5244938E-04) number of electron 325.9999841 magnetization augmentation part 9.1917962 magnetization Broyden mixing: rms(total) = 0.66538E-02 rms(broyden)= 0.65531E-02 rms(prec ) = 0.76200E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2126 3.5167 2.5960 2.1814 1.2541 1.0764 1.0764 0.7912 0.7912 0.9811 0.8223 0.8223 0.5970 0.5970 0.4507 0.6351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38276.73829385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84609351 PAW double counting = 34621.26897391 -33951.65570202 entropy T*S EENTRO = -0.03641727 eigenvalues EBANDS = -2588.07522706 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38623138 eV energy without entropy = -445.34981411 energy(sigma->0) = -445.37409229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.6003518E-03 (-0.1293841E-04) number of electron 325.9999841 magnetization augmentation part 9.1876551 magnetization Broyden mixing: rms(total) = 0.90112E-02 rms(broyden)= 0.89381E-02 rms(prec ) = 0.10127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2601 3.9435 2.5019 2.4539 1.3221 1.3221 0.9704 0.9704 0.8089 0.8089 0.9765 0.9765 0.5987 0.5987 0.4506 0.7292 0.7292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38276.71076986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85332386 PAW double counting = 34627.53692469 -33957.92668884 entropy T*S EENTRO = -0.03324586 eigenvalues EBANDS = -2588.11071712 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38683173 eV energy without entropy = -445.35358588 energy(sigma->0) = -445.37574978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.6111922E-03 (-0.1288069E-04) number of electron 325.9999841 magnetization augmentation part 9.1873983 magnetization Broyden mixing: rms(total) = 0.75064E-02 rms(broyden)= 0.75057E-02 rms(prec ) = 0.84269E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2866 4.2652 2.5782 2.5782 1.5648 1.5648 1.0440 1.0440 0.7974 0.7974 0.8958 0.8958 0.7905 0.7905 0.5993 0.5993 0.4506 0.6165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38276.73582161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85968907 PAW double counting = 34633.87233545 -33964.26383033 entropy T*S EENTRO = -0.03370961 eigenvalues EBANDS = -2588.09044730 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38744293 eV energy without entropy = -445.35373332 energy(sigma->0) = -445.37620639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.3746847E-03 (-0.1149709E-04) number of electron 325.9999841 magnetization augmentation part 9.1905174 magnetization Broyden mixing: rms(total) = 0.36423E-02 rms(broyden)= 0.35353E-02 rms(prec ) = 0.40580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3616 5.3504 3.1977 2.4952 1.4807 1.4807 1.0939 1.0939 0.9637 0.9637 0.8014 0.8014 0.8697 0.8697 0.4506 0.5993 0.5993 0.6988 0.6988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38276.57226116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85469104 PAW double counting = 34634.85911740 -33965.24789568 entropy T*S EENTRO = -0.03581506 eigenvalues EBANDS = -2588.24999554 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38781761 eV energy without entropy = -445.35200254 energy(sigma->0) = -445.37587925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1782589E-03 (-0.7558300E-05) number of electron 325.9999841 magnetization augmentation part 9.1912055 magnetization Broyden mixing: rms(total) = 0.35333E-02 rms(broyden)= 0.35294E-02 rms(prec ) = 0.40000E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3734 6.0140 3.0262 2.5544 1.6674 1.2909 1.0763 1.0763 1.0948 1.0948 0.7957 0.7957 0.9214 0.8566 0.8566 0.4506 0.5988 0.5988 0.6625 0.6625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38276.38628167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84702618 PAW double counting = 34630.52790460 -33960.91440405 entropy T*S EENTRO = -0.03574046 eigenvalues EBANDS = -2588.43084187 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38799587 eV energy without entropy = -445.35225541 energy(sigma->0) = -445.37608238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.3356252E-04 (-0.1889475E-05) number of electron 325.9999841 magnetization augmentation part 9.1916727 magnetization Broyden mixing: rms(total) = 0.35228E-02 rms(broyden)= 0.35223E-02 rms(prec ) = 0.40493E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 6.1923 3.0354 2.5775 1.6460 1.5084 1.0737 1.0737 1.0959 1.0959 0.7962 0.7962 0.9257 0.9257 0.7787 0.7787 0.4506 0.5993 0.5993 0.7187 0.7187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38276.32034244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84491862 PAW double counting = 34628.59385903 -33958.97905986 entropy T*S EENTRO = -0.03577946 eigenvalues EBANDS = -2588.49596672 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38802943 eV energy without entropy = -445.35224997 energy(sigma->0) = -445.37610294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1552976E-04 (-0.4370747E-06) number of electron 325.9999841 magnetization augmentation part 9.1908593 magnetization Broyden mixing: rms(total) = 0.10974E-02 rms(broyden)= 0.10721E-02 rms(prec ) = 0.12192E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 7.3153 2.7981 2.7981 2.4483 1.5596 1.2336 1.2336 1.1627 1.1627 0.7985 0.7985 0.9850 0.9850 0.9459 0.4506 0.5992 0.5992 0.7961 0.7961 0.6954 0.6954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38276.29070989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84575692 PAW double counting = 34628.94960525 -33959.33455729 entropy T*S EENTRO = -0.03521097 eigenvalues EBANDS = -2588.52727039 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38804496 eV energy without entropy = -445.35283399 energy(sigma->0) = -445.37630797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.4069918E-04 (-0.5846980E-06) number of electron 325.9999841 magnetization augmentation part 9.1906181 magnetization Broyden mixing: rms(total) = 0.47168E-03 rms(broyden)= 0.46330E-03 rms(prec ) = 0.53632E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 7.3899 2.8408 2.8408 2.4009 1.4777 1.3162 1.3162 1.0902 1.0902 0.7988 0.7988 0.9827 0.9827 0.4506 0.5991 0.5991 0.8733 0.8733 0.7638 0.7638 0.6932 0.6932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38276.21802178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84542002 PAW double counting = 34628.63793218 -33959.02228339 entropy T*S EENTRO = -0.03510307 eigenvalues EBANDS = -2588.60037101 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38808566 eV energy without entropy = -445.35298259 energy(sigma->0) = -445.37638464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7238352E-05 (-0.1481659E-06) number of electron 325.9999841 magnetization augmentation part 9.1906181 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23577.12246719 -Hartree energ DENC = -38276.19510660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84496954 PAW double counting = 34628.30394907 -33958.68829725 entropy T*S EENTRO = -0.03511315 eigenvalues EBANDS = -2588.62283591 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38809290 eV energy without entropy = -445.35297975 energy(sigma->0) = -445.37638851 -------------------------------------------------------------------------------------------------------- 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 -89.7196 2 -89.7409 3 -89.7163 4 -89.7121 5 -89.8724 6 -89.8555 7 -89.5696 8 -90.0613 9 -89.5774 10 -90.0543 11 -90.5847 12 -89.6837 13 -89.7225 14 -89.7012 15 -89.7902 16 -89.8109 17 -89.8090 18 -89.6997 19 -90.0508 20 -89.7288 21 -90.0633 22 -89.7131 23 -89.7680 24 -89.7202 25 -89.7152 26 -89.9212 27 -89.8408 28 -89.5442 29 -90.0688 30 -89.5710 31 -90.0542 32 -89.6968 33 -89.7237 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----------------------------------------------------------------------------------- 6.50687 7.78878 0.68267 0.002510 0.008313 -0.004214 6.51176 9.75578 4.81886 -0.006559 0.004960 0.007974 0.75966 7.78417 2.08939 0.003540 0.004332 0.015830 0.76132 9.71250 3.44406 0.003960 0.009680 0.020257 6.57004 13.70633 4.73883 0.023180 0.011447 0.066492 0.79913 13.63005 3.33621 0.044247 0.001164 -0.026521 6.51688 11.61997 0.71215 0.023410 0.019766 -0.032618 6.47823 5.81666 4.79166 0.002161 0.001631 0.001247 0.76906 11.62220 2.09988 -0.002135 -0.012566 0.003637 0.72982 5.79768 3.40196 0.003576 0.003979 0.002684 2.62255 16.73864 5.60576 0.234288 0.197996 0.089357 6.50928 7.79869 6.12217 0.003589 -0.000227 -0.002831 6.51230 9.72847 10.17705 0.017287 0.009089 -0.002651 0.76217 7.82509 7.52218 0.005927 0.007788 0.006635 0.76788 9.81415 8.80422 -0.003553 0.004969 -0.024122 6.51483 13.61195 10.28608 0.019710 0.009030 0.013090 0.78406 13.74151 8.94812 0.033753 -0.055663 0.023695 6.52162 11.75098 6.09373 -0.004581 0.004735 -0.013727 6.47834 5.79774 10.21516 0.003468 0.001141 0.001203 0.76799 11.81875 7.50563 -0.005480 -0.013430 0.038998 0.73259 5.82482 8.83195 0.003468 0.015320 -0.007700 2.67473 7.78920 0.68212 0.001266 -0.012316 -0.002782 2.67605 9.77870 4.81973 0.013417 -0.013778 -0.006807 4.59018 7.79180 2.08892 -0.001877 0.016557 0.023866 4.59547 9.71957 3.44886 0.003785 0.016571 0.009737 2.73504 13.71533 4.69042 0.007102 -0.006684 0.025220 4.66018 13.65136 3.34504 0.001049 -0.003999 -0.010864 2.69503 11.61139 0.73470 0.015865 -0.020753 0.015816 2.64604 5.81554 4.78948 -0.000958 0.024954 0.004162 4.61600 11.63714 2.11229 0.032275 -0.021268 -0.017027 4.56248 5.80530 3.40280 -0.000488 0.003826 -0.000617 2.67386 7.80672 6.11615 -0.001161 0.005092 -0.012098 2.68212 9.73152 10.18409 -0.009469 -0.008569 -0.008214 4.58978 7.80771 7.51633 -0.002532 0.001082 -0.000079 4.59441 9.78319 8.80449 0.008643 0.004906 -0.006080 2.68165 13.58722 10.31832 0.054547 -0.003624 0.052007 4.58325 13.66281 8.93554 0.030513 0.104222 -0.069682 2.68188 11.78271 6.09401 -0.006723 -0.004475 -0.003446 2.64806 5.79730 10.21658 -0.000883 -0.003301 0.000972 4.59965 11.76576 7.49557 -0.001575 -0.005295 0.036607 4.56249 5.81488 8.82942 0.000418 0.003621 -0.000850 4.58009 16.70831 8.07240 -0.114161 0.037838 0.011393 2.81379 15.08815 5.58659 -0.003487 0.329930 -0.028001 0.85466 14.93452 2.27966 -0.011993 -0.002229 0.003906 2.56373 4.51294 5.85978 0.000279 0.019301 0.007863 0.64532 4.48733 2.34122 0.002746 0.004227 -0.001703 2.79336 14.91197 0.50834 0.010896 -0.004733 0.041098 1.06137 15.25633 8.36351 -0.156061 -0.034185 -0.215194 2.56200 4.49103 0.44441 0.001306 -0.001372 0.004440 0.64764 4.54035 7.74034 0.001993 0.005443 -0.001414 6.60966 14.99499 5.78307 0.080579 -0.017908 0.002131 4.71170 14.96565 2.30030 0.016266 -0.014752 -0.012350 6.39315 4.51531 5.86299 0.002596 -0.001524 0.003699 4.47931 4.49683 2.33991 0.002527 -0.001172 -0.002068 6.59867 14.93734 0.48055 -0.011141 0.020125 0.010387 4.58042 15.07608 8.07606 -0.009460 0.059020 0.038323 6.39440 4.49142 0.44286 0.001273 -0.002183 0.002487 4.47872 4.52583 7.74385 0.002245 -0.003839 -0.002407 0.08965 15.02700 1.62670 -0.022983 0.008023 -0.012769 7.15292 4.43531 6.51627 0.000677 -0.004040 -0.000236 1.40334 4.39983 1.68837 0.000755 -0.002129 0.001789 2.02048 15.04170 1.14472 -0.007974 0.015080 0.007605 0.47621 15.74317 7.74598 0.108712 -0.036765 0.110020 7.15245 4.40291 1.09553 0.000394 -0.003785 -0.000947 1.40965 4.44868 7.09107 0.000217 0.002207 0.002578 7.21327 15.75544 5.63636 -0.057663 0.040683 -0.054268 3.93658 15.04933 1.65490 0.003811 0.016321 -0.007420 3.32304 4.42580 6.51229 0.001995 0.005584 -0.001496 5.23747 4.40869 1.68730 -0.000220 -0.004537 -0.000016 5.83764 15.05121 1.13619 -0.010658 0.008584 0.005761 3.32026 4.40488 1.09714 0.000612 -0.004144 -0.000198 5.23941 4.44039 7.09210 0.003018 -0.005104 0.000181 3.33240 19.08156 7.13104 -0.012149 -0.105055 0.023240 3.42877 17.42471 7.00485 -0.274316 -0.161866 0.348499 6.06977 17.19661 7.77070 -0.083398 -0.028142 -0.017521 2.27584 17.21652 4.10778 -0.094587 -0.010679 -0.032543 4.19444 17.22927 9.52772 0.030769 -0.048791 0.111133 1.05935 16.90135 6.16051 0.043048 -0.137695 -0.101098 3.31267 20.04507 7.18059 -0.029906 0.314295 0.030952 4.32174 17.44267 5.31819 0.034460 -0.560258 -0.482387 ----------------------------------------------------------------------------------- total drift: 0.041472 0.033276 0.054403 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.3880928985 eV energy without entropy= -445.3529797458 energy(sigma->0) = -445.37638851 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.925 0.057 1.706 2 0.723 0.927 0.061 1.712 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.705 0.922 0.162 1.789 6 0.710 0.925 0.153 1.788 7 0.726 0.938 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.939 0.059 1.724 10 0.706 0.916 0.148 1.771 11 0.597 0.893 0.463 1.953 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.922 0.057 1.704 15 0.724 0.917 0.059 1.700 16 0.711 0.926 0.152 1.790 17 0.706 0.924 0.168 1.798 18 0.725 0.921 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.911 0.054 1.692 21 0.706 0.914 0.148 1.769 22 0.724 0.925 0.057 1.707 23 0.724 0.922 0.060 1.706 24 0.724 0.924 0.057 1.705 25 0.723 0.931 0.062 1.716 26 0.704 0.920 0.172 1.795 27 0.711 0.924 0.153 1.788 28 0.726 0.944 0.060 1.729 29 0.706 0.914 0.148 1.768 30 0.726 0.939 0.059 1.723 31 0.706 0.916 0.148 1.771 32 0.725 0.924 0.057 1.705 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.706 36 0.711 0.933 0.154 1.797 37 0.705 0.916 0.165 1.785 38 0.725 0.918 0.055 1.698 39 0.706 0.917 0.149 1.772 40 0.725 0.919 0.056 1.699 41 0.706 0.915 0.149 1.770 42 0.627 0.952 0.484 2.063 43 1.237 2.965 0.005 4.207 44 1.247 2.936 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.246 2.939 0.010 4.195 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.245 2.939 0.010 4.194 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 4.192 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 0.146 0.006 0.000 0.152 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.136 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 0.137 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 0.136 0.007 0.001 0.144 74 1.033 2.006 0.008 3.047 75 1.474 3.749 0.006 5.229 76 1.474 3.751 0.006 5.231 77 1.475 3.747 0.006 5.228 78 1.471 3.751 0.004 5.226 79 1.471 3.749 0.007 5.227 80 1.492 3.649 0.004 5.145 -------------------------------------------------- tot 61.83 110.30 5.00 177.13 total amount of memory used by VASP MPI-rank0 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. 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): 777.823 User time (sec): 776.059 System time (sec): 1.764 Elapsed time (sec): 777.923 Maximum memory used (kb): 1590748. Average memory used (kb): N/A Minor page faults: 163862 Major page faults: 0 Voluntary context switches: 8325