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 2024.09.20 00:31:36 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.856 0.541 0.437- 51 1.66 6 2.36 27 2.36 18 2.38 6 0.104 0.537 0.308- 44 1.68 9 2.36 26 2.36 5 2.36 7 0.850 0.459 0.064- 13 2.34 30 2.36 9 2.36 16 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.336 0.658 0.521- 76 1.59 78 1.61 43 1.64 74 1.70 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37 17 0.102 0.542 0.824- 48 1.65 16 2.35 36 2.36 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.694- 15 2.38 18 2.38 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.36 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.36 38 2.38 27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.602 0.459 0.194- 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 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.35 17 2.36 37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.37 40 2.39 38 0.349 0.464 0.563- 23 2.37 26 2.38 40 2.38 20 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.605 0.660 0.739- 77 1.59 75 1.60 56 1.63 74 1.71 43 0.354 0.594 0.520- 11 1.64 26 1.65 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.048- 62 1.01 36 1.68 48 0.124 0.599 0.753- 63 0.97 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.854 0.594 0.527- 66 0.98 5 1.66 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.593 0.595 0.742- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.107- 47 1.01 63 0.026 0.622 0.737- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.184 0.175 0.655- 50 1.01 66 0.937 0.623 0.517- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.433 0.174 0.601- 45 1.00 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.432 0.747 0.656- 79 0.97 74 0.472 0.686 0.627- 11 1.70 42 1.71 75 0.805 0.675 0.719- 42 1.60 76 0.366 0.679 0.385- 11 1.59 77 0.557 0.680 0.874- 42 1.59 78 0.131 0.669 0.548- 11 1.61 79 0.419 0.784 0.673- 73 0.97 80 0.586 0.740 0.522- 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) 0.848370810 0.307272100 0.063082170 0.848587480 0.385273140 0.444873320 0.098374620 0.307105390 0.193184850 0.098245280 0.383328160 0.318075620 0.855958160 0.540958780 0.436734190 0.103586260 0.537387430 0.307504220 0.850055360 0.458797600 0.064482550 0.845263990 0.229290150 0.442155840 0.099464570 0.458362320 0.192647750 0.095158370 0.228561980 0.314033610 0.335565210 0.658051890 0.520898100 0.848932650 0.307732170 0.564580140 0.849321710 0.383804680 0.938953100 0.098993220 0.308238210 0.693666640 0.099293260 0.386381360 0.812316690 0.850983030 0.537932620 0.948992820 0.102059770 0.541552410 0.824491560 0.849932220 0.464021210 0.562810520 0.845180860 0.228524320 0.942595050 0.098896130 0.465298060 0.693704910 0.095295400 0.229414900 0.814775630 0.348354310 0.307033280 0.063107530 0.348841900 0.385292900 0.444178070 0.598327570 0.307235070 0.193214120 0.599203540 0.383537230 0.317870590 0.354006390 0.539769890 0.433987300 0.606006400 0.538299910 0.308981360 0.350825440 0.458050210 0.066873750 0.345226280 0.229254400 0.441968950 0.601752230 0.458935850 0.193638130 0.595259950 0.228638770 0.314021500 0.348642880 0.307737520 0.564225650 0.349156430 0.383612510 0.939355680 0.598649600 0.307910880 0.693357470 0.599223800 0.385792120 0.812508680 0.350687850 0.536797410 0.951901660 0.598161250 0.540149800 0.823718100 0.348979840 0.463912190 0.563335010 0.345137600 0.228394260 0.942698740 0.599693850 0.464330650 0.692779920 0.595089340 0.229229000 0.814778780 0.605008600 0.659821530 0.738807000 0.354052720 0.593661870 0.520044050 0.110689130 0.589725720 0.211885320 0.334137680 0.178046080 0.541209080 0.083901930 0.176905080 0.216026210 0.363011410 0.588861280 0.047744850 0.123897710 0.598795440 0.752551370 0.334011140 0.176870340 0.041049330 0.084192490 0.178561230 0.714548390 0.854093240 0.593535910 0.527448150 0.614490850 0.590012350 0.211960090 0.834055460 0.178079570 0.541393370 0.584184800 0.176978120 0.216006230 0.861719140 0.590122000 0.044840640 0.592787750 0.595406100 0.742424200 0.834086810 0.176971930 0.040910510 0.584139140 0.178313510 0.714738530 0.011068510 0.593547400 0.151395850 0.933298930 0.174678150 0.601524480 0.182854420 0.173265980 0.155895900 0.262218890 0.593903010 0.106506520 0.025643020 0.622324910 0.737258950 0.932987770 0.173355170 0.101111720 0.183595700 0.174940990 0.654615300 0.937442430 0.622621480 0.517266930 0.513188040 0.594064820 0.152965800 0.433408390 0.174489260 0.601229160 0.683071820 0.173400920 0.155790120 0.761622830 0.594294050 0.104844870 0.432982380 0.173342400 0.101211790 0.683482220 0.174820290 0.654706810 0.432088630 0.746901910 0.656349880 0.471768490 0.685738070 0.627032230 0.805496370 0.674692640 0.718891560 0.365915890 0.678813820 0.384599370 0.556846340 0.679954620 0.873738990 0.131421920 0.668921480 0.547579030 0.418569130 0.784173970 0.672642180 0.585865670 0.740318160 0.522446410 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) 0.84837081 0.30727210 0.06308217 0.84858748 0.38527314 0.44487332 0.09837462 0.30710539 0.19318485 0.09824528 0.38332816 0.31807562 0.85595816 0.54095878 0.43673419 0.10358626 0.53738743 0.30750422 0.85005536 0.45879760 0.06448255 0.84526399 0.22929015 0.44215584 0.09946457 0.45836232 0.19264775 0.09515837 0.22856198 0.31403361 0.33556521 0.65805189 0.52089810 0.84893265 0.30773217 0.56458014 0.84932171 0.38380468 0.93895310 0.09899322 0.30823821 0.69366664 0.09929326 0.38638136 0.81231669 0.85098303 0.53793262 0.94899282 0.10205977 0.54155241 0.82449156 0.84993222 0.46402121 0.56281052 0.84518086 0.22852432 0.94259505 0.09889613 0.46529806 0.69370491 0.09529540 0.22941490 0.81477563 0.34835431 0.30703328 0.06310753 0.34884190 0.38529290 0.44417807 0.59832757 0.30723507 0.19321412 0.59920354 0.38353723 0.31787059 0.35400639 0.53976989 0.43398730 0.60600640 0.53829991 0.30898136 0.35082544 0.45805021 0.06687375 0.34522628 0.22925440 0.44196895 0.60175223 0.45893585 0.19363813 0.59525995 0.22863877 0.31402150 0.34864288 0.30773752 0.56422565 0.34915643 0.38361251 0.93935568 0.59864960 0.30791088 0.69335747 0.59922380 0.38579212 0.81250868 0.35068785 0.53679741 0.95190166 0.59816125 0.54014980 0.82371810 0.34897984 0.46391219 0.56333501 0.34513760 0.22839426 0.94269874 0.59969385 0.46433065 0.69277992 0.59508934 0.22922900 0.81477878 0.60500860 0.65982153 0.73880700 0.35405272 0.59366187 0.52004405 0.11068913 0.58972572 0.21188532 0.33413768 0.17804608 0.54120908 0.08390193 0.17690508 0.21602621 0.36301141 0.58886128 0.04774485 0.12389771 0.59879544 0.75255137 0.33401114 0.17687034 0.04104933 0.08419249 0.17856123 0.71454839 0.85409324 0.59353591 0.52744815 0.61449085 0.59001235 0.21196009 0.83405546 0.17807957 0.54139337 0.58418480 0.17697812 0.21600623 0.86171914 0.59012200 0.04484064 0.59278775 0.59540610 0.74242420 0.83408681 0.17697193 0.04091051 0.58413914 0.17831351 0.71473853 0.01106851 0.59354740 0.15139585 0.93329893 0.17467815 0.60152448 0.18285442 0.17326598 0.15589590 0.26221889 0.59390301 0.10650652 0.02564302 0.62232491 0.73725895 0.93298777 0.17335517 0.10111172 0.18359570 0.17494099 0.65461530 0.93744243 0.62262148 0.51726693 0.51318804 0.59406482 0.15296580 0.43340839 0.17448926 0.60122916 0.68307182 0.17340092 0.15579012 0.76162283 0.59429405 0.10484487 0.43298238 0.17334240 0.10121179 0.68348222 0.17482029 0.65470681 0.43208863 0.74690191 0.65634988 0.47176849 0.68573807 0.62703223 0.80549637 0.67469264 0.71889156 0.36591589 0.67881382 0.38459937 0.55684634 0.67995462 0.87373899 0.13142192 0.66892148 0.54757903 0.41856913 0.78417397 0.67264218 0.58586567 0.74031816 0.52244641 position of ions in cartesian coordinates (Angst): 6.50115035 7.78203466 0.68363788 6.50281072 9.75750460 4.82120784 0.75385455 7.77781253 2.09359445 0.75286341 9.70824565 3.44706819 6.55929298 13.70043025 4.73300197 0.79379187 13.60998153 3.33250318 6.51405923 11.61959978 0.69881416 6.47734248 5.80704820 4.79175780 0.76220695 11.60857579 2.08777376 0.72920811 5.78860642 3.40326388 2.57146976 16.66595378 5.64510814 6.50545579 7.79368648 6.11850177 6.50843720 9.72031409 10.17567887 0.75859494 7.80650255 7.51744573 0.76089418 9.78557160 8.80328717 6.52116806 13.62378912 10.28448193 0.78209422 13.71546465 8.93522940 6.51311560 11.75189397 6.09932394 6.47670545 5.78765263 10.21514763 0.75785093 11.78423173 7.51786047 0.73025818 5.81020764 8.82993534 2.66947391 7.77598626 0.68391271 2.67321036 9.75800504 4.81367323 4.58504400 7.78109683 2.09391165 4.59175665 9.71354059 3.44484623 2.71278637 13.67032019 4.70323321 4.64388764 13.63309118 3.34851133 2.68841043 11.60067123 0.72472822 2.64550351 5.80614279 4.78973242 4.61128751 11.62310112 2.09850676 4.56153652 5.79055122 3.40313264 2.67168525 7.79382198 6.11466007 2.67562064 9.71544715 10.18004174 4.58751175 7.79821253 7.51409518 4.59191190 9.77064839 8.80536782 2.68735606 13.59503857 10.31600578 4.58376947 13.67994186 8.92684722 2.67426741 11.74913291 6.10500797 2.64482394 5.78435871 10.21627135 4.59551394 11.75973091 7.50783612 4.56022912 5.80549950 8.82996948 4.63624140 16.71077203 8.00664355 2.71314140 15.03519925 5.63585258 0.84822187 14.93551153 2.29625630 2.56053046 4.50923063 5.86522351 0.64294888 4.48033344 2.34113220 2.78179274 14.91361855 0.51742335 0.94944054 15.16521307 8.15559486 2.55956077 4.47945360 0.44486226 0.64517547 4.52227742 7.74374669 6.54500191 15.03200916 5.71609274 4.70890483 14.94277078 2.29706660 6.39145040 4.51007881 5.86722071 4.47666654 4.48218326 2.34091568 6.60343994 14.94554780 0.48594967 4.54259181 15.07937397 8.04584409 6.39169063 4.48202649 0.44335783 4.47631664 4.51600362 7.74580728 0.08481910 15.03230016 1.64071619 7.15196303 4.42393376 6.51887719 1.40123171 4.38816886 1.68948440 2.00940958 15.04130641 1.15423885 0.19650503 15.76112514 7.98986693 7.14957858 4.39042771 1.09577400 1.40691221 4.43059050 7.09423621 7.18371509 15.76863613 5.60575621 3.93261127 15.04540444 1.65773015 3.32125183 4.41914990 6.51567673 5.23444766 4.39158638 1.68833804 5.83639191 15.05120997 1.13623112 3.31798728 4.39010429 1.09685848 5.23759260 4.42753363 7.09522792 3.31113838 18.91618715 7.11303430 3.61520912 17.36713951 6.79531130 6.17259923 17.08740074 7.79081475 2.80405006 17.19177457 4.16800337 4.26716919 17.22066670 9.46893661 1.00709932 16.94123919 5.93425632 3.20753710 19.86014680 7.28959819 4.48954722 18.74944578 5.66188758 -------------------------------------------------------------------------------------------------------- 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 810219. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9204. 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 2353 Maximum index for augmentation-charges 4211 (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) : 0.2091525E+04 (-0.1161050E+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 = 22825.30606424 -Hartree energ DENC = -37004.63096961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.74462151 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00166131 eigenvalues EBANDS = -538.98398284 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2091.52474750 eV energy without entropy = 2091.52308619 energy(sigma->0) = 2091.52419373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2230603E+04 (-0.2141902E+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 = 22825.30606424 -Hartree energ DENC = -37004.63096961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.74462151 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00353147 eigenvalues EBANDS = -2769.58905393 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.07845343 eV energy without entropy = -139.08198490 energy(sigma->0) = -139.07963059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3254730E+03 (-0.3210093E+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 = 22825.30606424 -Hartree energ DENC = -37004.63096961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.74462151 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02939582 eigenvalues EBANDS = -3095.02913352 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.55146030 eV energy without entropy = -464.52206448 energy(sigma->0) = -464.54166170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1286319E+02 (-0.1281399E+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 = 22825.30606424 -Hartree energ DENC = -37004.63096961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.74462151 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02999934 eigenvalues EBANDS = -3107.89171975 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.41465005 eV energy without entropy = -477.38465071 energy(sigma->0) = -477.40465027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4370383E+00 (-0.4367849E+00) number of electron 325.9999741 magnetization augmentation part 12.2578958 magnetization Broyden mixing: rms(total) = 0.43026E+01 rms(broyden)= 0.42994E+01 rms(prec ) = 0.45015E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37004.63096961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.74462151 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03004308 eigenvalues EBANDS = -3108.32871426 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.85168831 eV energy without entropy = -477.82164523 energy(sigma->0) = -477.84167395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2868380E+02 (-0.1490248E+02) number of electron 325.9999836 magnetization augmentation part 8.4137353 magnetization Broyden mixing: rms(total) = 0.38014E+01 rms(broyden)= 0.37995E+01 rms(prec ) = 0.41117E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5909 0.5909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37405.89030762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42415661 PAW double counting = 19927.21682122 -19258.46891928 entropy T*S EENTRO = -0.00555997 eigenvalues EBANDS = -2698.63201548 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.16788607 eV energy without entropy = -449.16232610 energy(sigma->0) = -449.16603275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.4148194E+01 (-0.2465842E+02) number of electron 325.9999753 magnetization augmentation part 9.4357677 magnetization Broyden mixing: rms(total) = 0.20568E+01 rms(broyden)= 0.20544E+01 rms(prec ) = 0.21832E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7837 1.1632 0.4041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37430.81501476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.25233697 PAW double counting = 23965.23065584 -23295.20587921 entropy T*S EENTRO = -0.01713523 eigenvalues EBANDS = -2678.94898257 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.31608050 eV energy without entropy = -453.29894528 energy(sigma->0) = -453.31036876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.6028734E+01 (-0.9687399E+00) number of electron 325.9999757 magnetization augmentation part 9.4522976 magnetization Broyden mixing: rms(total) = 0.12660E+01 rms(broyden)= 0.12658E+01 rms(prec ) = 0.13512E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1229 0.4514 0.9878 1.9297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37477.22439288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.60764204 PAW double counting = 29289.15978902 -28619.65945323 entropy T*S EENTRO = -0.05894085 eigenvalues EBANDS = -2630.29992895 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.28734639 eV energy without entropy = -447.22840554 energy(sigma->0) = -447.26769944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1715774E+01 (-0.1793617E+01) number of electron 325.9999798 magnetization augmentation part 8.9022330 magnetization Broyden mixing: rms(total) = 0.10379E+01 rms(broyden)= 0.10318E+01 rms(prec ) = 0.10832E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9404 1.9299 1.0167 0.4075 0.4075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37504.22033826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.76086090 PAW double counting = 34480.71453232 -33812.27246033 entropy T*S EENTRO = 0.00611961 eigenvalues EBANDS = -2605.74822483 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57157216 eV energy without entropy = -445.57769177 energy(sigma->0) = -445.57361203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.5907238E+00 (-0.3570827E+00) number of electron 325.9999795 magnetization augmentation part 9.0150104 magnetization Broyden mixing: rms(total) = 0.80925E+00 rms(broyden)= 0.80917E+00 rms(prec ) = 0.84995E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0136 1.4029 1.2610 1.2610 0.4695 0.6735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37509.29415884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.11689064 PAW double counting = 34939.83617979 -34271.04021786 entropy T*S EENTRO = 0.00531242 eigenvalues EBANDS = -2600.79279293 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.98084833 eV energy without entropy = -444.98616074 energy(sigma->0) = -444.98261913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.9596521E-02 (-0.8290459E+00) number of electron 325.9999763 magnetization augmentation part 9.5229146 magnetization Broyden mixing: rms(total) = 0.81685E+00 rms(broyden)= 0.80973E+00 rms(prec ) = 0.93441E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9597 2.1645 0.8019 0.8019 0.9028 0.4566 0.6307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37516.09620025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.11295844 PAW double counting = 34298.80533712 -33629.57511184 entropy T*S EENTRO = 0.01445235 eigenvalues EBANDS = -2594.42062608 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.97125181 eV energy without entropy = -444.98570416 energy(sigma->0) = -444.97606926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) : 0.3105940E-01 (-0.6243599E+00) number of electron 325.9999787 magnetization augmentation part 9.0582528 magnetization Broyden mixing: rms(total) = 0.52446E+00 rms(broyden)= 0.51885E+00 rms(prec ) = 0.56411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9605 2.1865 1.2672 1.0240 0.6899 0.6899 0.4950 0.3710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37516.37239057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11157448 PAW double counting = 35219.63355920 -34550.57791013 entropy T*S EENTRO = 0.01320574 eigenvalues EBANDS = -2594.93616958 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.94019241 eV energy without entropy = -444.95339815 energy(sigma->0) = -444.94459432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.3127068E+00 (-0.2963422E-01) number of electron 325.9999788 magnetization augmentation part 9.0357458 magnetization Broyden mixing: rms(total) = 0.40147E+00 rms(broyden)= 0.40108E+00 rms(prec ) = 0.44424E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0301 2.2082 2.2082 0.8427 0.8427 0.5513 0.5513 0.4390 0.5973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37517.80300183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49530808 PAW double counting = 35123.21908751 -34453.94618477 entropy T*S EENTRO = 0.00628135 eigenvalues EBANDS = -2593.78691439 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.62748560 eV energy without entropy = -444.63376695 energy(sigma->0) = -444.62957938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.1488603E+00 (-0.1312791E+00) number of electron 325.9999780 magnetization augmentation part 9.1928001 magnetization Broyden mixing: rms(total) = 0.12069E+00 rms(broyden)= 0.11748E+00 rms(prec ) = 0.12644E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9694 2.2118 2.2118 0.8342 0.8342 0.5750 0.5750 0.6329 0.4249 0.4249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37514.71886843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36089507 PAW double counting = 34818.39255878 -34148.91944803 entropy T*S EENTRO = -0.02969563 eigenvalues EBANDS = -2596.75200551 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.47862531 eV energy without entropy = -444.44892968 energy(sigma->0) = -444.46872676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2089079E-01 (-0.7453563E-02) number of electron 325.9999780 magnetization augmentation part 9.2071630 magnetization Broyden mixing: rms(total) = 0.10209E+00 rms(broyden)= 0.10199E+00 rms(prec ) = 0.10928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9879 2.3198 2.3198 0.6856 0.6856 0.8874 0.8874 0.5522 0.5522 0.5546 0.4351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37513.40378368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32505360 PAW double counting = 34808.98120369 -34139.49732849 entropy T*S EENTRO = -0.02672243 eigenvalues EBANDS = -2598.06587723 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.49951609 eV energy without entropy = -444.47279366 energy(sigma->0) = -444.49060862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.3147388E-01 (-0.5294164E-02) number of electron 325.9999776 magnetization augmentation part 9.2728169 magnetization Broyden mixing: rms(total) = 0.26657E+00 rms(broyden)= 0.26608E+00 rms(prec ) = 0.29508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0464 2.4089 2.4089 0.8856 0.8856 1.0342 1.0342 0.5588 0.5588 0.6443 0.6443 0.4472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37513.50195234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33175861 PAW double counting = 34759.85600232 -34090.34473222 entropy T*S EENTRO = -0.05062424 eigenvalues EBANDS = -2598.00938055 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.53098997 eV energy without entropy = -444.48036573 energy(sigma->0) = -444.51411523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2512 total energy-change (2. order) : 0.4180736E-01 (-0.1337287E-01) number of electron 325.9999783 magnetization augmentation part 9.1752974 magnetization Broyden mixing: rms(total) = 0.49153E-01 rms(broyden)= 0.44577E-01 rms(prec ) = 0.49714E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0983 2.5908 2.2673 2.2673 0.8797 0.8797 0.6482 0.6482 0.8304 0.5532 0.5532 0.6110 0.4503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37511.07464414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41449728 PAW double counting = 34809.74097969 -34140.23523371 entropy T*S EENTRO = -0.00708858 eigenvalues EBANDS = -2600.51563159 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48918261 eV energy without entropy = -444.48209403 energy(sigma->0) = -444.48681975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.2407037E-01 (-0.4330908E-02) number of electron 325.9999784 magnetization augmentation part 9.1484859 magnetization Broyden mixing: rms(total) = 0.12037E+00 rms(broyden)= 0.11997E+00 rms(prec ) = 0.13178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0705 2.5727 2.2229 2.2229 0.9740 0.9740 0.6841 0.6841 0.7658 0.7658 0.5260 0.5260 0.5518 0.4463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37510.59924693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52266157 PAW double counting = 34876.61757444 -34207.13571743 entropy T*S EENTRO = -0.00732227 eigenvalues EBANDS = -2601.09914081 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51325298 eV energy without entropy = -444.50593071 energy(sigma->0) = -444.51081222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.1318909E-01 (-0.1637219E-02) number of electron 325.9999783 magnetization augmentation part 9.1656616 magnetization Broyden mixing: rms(total) = 0.70393E-01 rms(broyden)= 0.70365E-01 rms(prec ) = 0.76967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0284 2.5662 2.2234 2.2234 1.0290 1.0290 0.7413 0.7413 0.6921 0.6921 0.5347 0.5347 0.4601 0.4648 0.4648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37509.97260838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.50557271 PAW double counting = 34834.61904622 -34165.12387857 entropy T*S EENTRO = 0.00180065 eigenvalues EBANDS = -2601.71793497 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50006389 eV energy without entropy = -444.50186454 energy(sigma->0) = -444.50066411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.1448558E-02 (-0.6944940E-03) number of electron 325.9999783 magnetization augmentation part 9.1762393 magnetization Broyden mixing: rms(total) = 0.46564E-01 rms(broyden)= 0.46514E-01 rms(prec ) = 0.50553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0132 2.6957 2.2221 2.2221 1.0046 1.0046 0.6801 0.6801 0.7858 0.7858 0.5669 0.4472 0.5337 0.5337 0.5175 0.5175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37509.58707694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49877129 PAW double counting = 34817.98870969 -34148.48990258 entropy T*S EENTRO = 0.00437637 eigenvalues EBANDS = -2602.10143162 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.49861533 eV energy without entropy = -444.50299171 energy(sigma->0) = -444.50007413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1768210E-02 (-0.1005092E-03) number of electron 325.9999783 magnetization augmentation part 9.1705127 magnetization Broyden mixing: rms(total) = 0.60828E-01 rms(broyden)= 0.60819E-01 rms(prec ) = 0.66390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0429 2.7039 2.2404 2.2404 0.9308 0.8596 0.8596 0.9566 0.9566 0.6527 0.6527 0.7668 0.7668 0.4473 0.5787 0.5367 0.5367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37509.47690983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51016339 PAW double counting = 34826.67063817 -34157.17563109 entropy T*S EENTRO = 0.00683767 eigenvalues EBANDS = -2602.22342030 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50038354 eV energy without entropy = -444.50722122 energy(sigma->0) = -444.50266277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2264 total energy-change (2. order) :-0.4866924E-04 (-0.1047936E-03) number of electron 325.9999783 magnetization augmentation part 9.1682360 magnetization Broyden mixing: rms(total) = 0.57904E-01 rms(broyden)= 0.57888E-01 rms(prec ) = 0.63405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0777 1.6691 2.4740 2.4740 2.2751 0.9936 0.9936 0.6708 0.6708 0.8207 0.8207 0.8542 0.8542 0.5400 0.5400 0.4475 0.6114 0.6114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37510.08326687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.50587292 PAW double counting = 34830.26597815 -34160.76693017 entropy T*S EENTRO = 0.00007338 eigenvalues EBANDS = -2601.61009807 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50043221 eV energy without entropy = -444.50050559 energy(sigma->0) = -444.50045667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.7915711E-03 (-0.5470294E-03) number of electron 325.9999782 magnetization augmentation part 9.1788833 magnetization Broyden mixing: rms(total) = 0.30026E-01 rms(broyden)= 0.29794E-01 rms(prec ) = 0.32284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1060 1.9452 2.5847 2.5847 2.1584 1.0215 1.0215 0.9767 0.9767 0.9022 0.9022 0.6904 0.6904 0.5388 0.5388 0.4475 0.6703 0.6703 0.5886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37510.25718949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46604357 PAW double counting = 34798.48521750 -34128.97004175 entropy T*S EENTRO = -0.01190880 eigenvalues EBANDS = -2601.40128325 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50122378 eV energy without entropy = -444.48931498 energy(sigma->0) = -444.49725418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) :-0.2930773E-02 (-0.1952436E-03) number of electron 325.9999782 magnetization augmentation part 9.1833598 magnetization Broyden mixing: rms(total) = 0.23956E-01 rms(broyden)= 0.23884E-01 rms(prec ) = 0.26073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1413 2.3133 2.6965 2.6965 2.2161 1.1110 1.1110 1.1457 1.1457 0.8993 0.8993 0.6657 0.6657 0.5403 0.5403 0.4474 0.6682 0.6682 0.6268 0.6268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37510.19208202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44996357 PAW double counting = 34788.74957692 -34119.23874233 entropy T*S EENTRO = -0.01514590 eigenvalues EBANDS = -2601.44566324 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50415456 eV energy without entropy = -444.48900866 energy(sigma->0) = -444.49910592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3890390E-02 (-0.3603289E-03) number of electron 325.9999781 magnetization augmentation part 9.1986641 magnetization Broyden mixing: rms(total) = 0.31322E-01 rms(broyden)= 0.31055E-01 rms(prec ) = 0.35438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2057 2.8733 2.8578 2.8578 2.4103 1.1593 1.1593 1.2279 1.2279 0.9471 0.9471 0.6806 0.6806 0.8009 0.8009 0.7476 0.5390 0.5390 0.4475 0.6051 0.6051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37510.96380226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43414009 PAW double counting = 34781.26551234 -34111.75584973 entropy T*S EENTRO = -0.02622481 eigenvalues EBANDS = -2600.64975902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50804495 eV energy without entropy = -444.48182014 energy(sigma->0) = -444.49930334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) :-0.6794921E-02 (-0.1171262E-02) number of electron 325.9999782 magnetization augmentation part 9.1972961 magnetization Broyden mixing: rms(total) = 0.38002E-01 rms(broyden)= 0.37991E-01 rms(prec ) = 0.41193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1441 2.5617 2.7569 2.7569 2.5106 1.1564 1.1564 1.2440 1.2440 0.9386 0.9386 0.6780 0.6780 0.7589 0.7589 0.7737 0.4475 0.6102 0.6102 0.5391 0.5391 0.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37512.97238777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42208527 PAW double counting = 34788.76580643 -34119.25734960 entropy T*S EENTRO = -0.02635855 eigenvalues EBANDS = -2598.63457410 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51483987 eV energy without entropy = -444.48848131 energy(sigma->0) = -444.50605368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.5379100E-03 (-0.3087832E-03) number of electron 325.9999782 magnetization augmentation part 9.1982693 magnetization Broyden mixing: rms(total) = 0.37910E-01 rms(broyden)= 0.37909E-01 rms(prec ) = 0.40960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0997 2.5222 2.7537 2.7537 2.5250 1.1521 1.1521 1.2560 1.2560 0.9409 0.9409 0.6786 0.6786 0.7739 0.7739 0.7786 0.5391 0.5391 0.4475 0.6077 0.6077 0.4664 0.0509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37512.65989116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42372959 PAW double counting = 34789.94253515 -34120.43508356 entropy T*S EENTRO = -0.02608736 eigenvalues EBANDS = -2598.94744307 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51430196 eV energy without entropy = -444.48821460 energy(sigma->0) = -444.50560617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4150190E-03 (-0.2929655E-04) number of electron 325.9999781 magnetization augmentation part 9.1994368 magnetization Broyden mixing: rms(total) = 0.35327E-01 rms(broyden)= 0.35325E-01 rms(prec ) = 0.38569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1113 2.3963 2.7764 2.7764 2.6457 0.9344 1.1073 1.1073 1.2064 1.2064 0.9849 0.9849 0.8803 0.8803 0.6808 0.6808 0.5390 0.5390 0.7192 0.6801 0.4475 0.5860 0.5289 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37512.52087352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42483932 PAW double counting = 34790.73090098 -34121.22328045 entropy T*S EENTRO = -0.02672823 eigenvalues EBANDS = -2599.08668349 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51388694 eV energy without entropy = -444.48715871 energy(sigma->0) = -444.50497753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1787110E-05 (-0.1270879E-03) number of electron 325.9999781 magnetization augmentation part 9.2034510 magnetization Broyden mixing: rms(total) = 0.36287E-01 rms(broyden)= 0.36272E-01 rms(prec ) = 0.40671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1429 2.8206 2.8206 2.7139 1.7893 1.7893 1.0863 1.0863 1.2298 1.2298 1.2383 1.2383 0.8998 0.8998 0.6772 0.6772 0.7541 0.7541 0.7855 0.5391 0.5391 0.4475 0.5947 0.5947 0.2251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37512.15773569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42621049 PAW double counting = 34801.86798569 -34132.35570855 entropy T*S EENTRO = -0.02879496 eigenvalues EBANDS = -2599.45378059 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51388515 eV energy without entropy = -444.48509019 energy(sigma->0) = -444.50428683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2885986E-02 (-0.8710513E-03) number of electron 325.9999781 magnetization augmentation part 9.2015513 magnetization Broyden mixing: rms(total) = 0.34358E-01 rms(broyden)= 0.34346E-01 rms(prec ) = 0.38738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1559 3.0406 1.8596 1.8596 2.4803 2.4803 1.6721 1.0914 1.0914 1.2666 1.2666 1.1482 1.1482 0.6782 0.6782 0.8929 0.8929 0.8145 0.7988 0.7988 0.5391 0.5391 0.4475 0.5928 0.5928 0.2276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37510.09730030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44184040 PAW double counting = 34821.17194816 -34151.65710754 entropy T*S EENTRO = -0.02417509 eigenvalues EBANDS = -2601.53414324 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51099917 eV energy without entropy = -444.48682408 energy(sigma->0) = -444.50294080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.1752309E-02 (-0.7792288E-03) number of electron 325.9999782 magnetization augmentation part 9.1994717 magnetization Broyden mixing: rms(total) = 0.35173E-01 rms(broyden)= 0.35016E-01 rms(prec ) = 0.38499E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1402 1.8800 1.8800 2.7573 2.7573 2.6889 1.3302 1.3302 1.1012 1.1012 1.3310 1.3310 1.0847 1.0847 0.8980 0.8980 0.6782 0.6782 0.7652 0.7652 0.5391 0.5391 0.4475 0.5927 0.5927 0.3670 0.2272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37508.42446888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44986899 PAW double counting = 34830.21572822 -34160.69795280 entropy T*S EENTRO = -0.01040605 eigenvalues EBANDS = -2603.22995479 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50924686 eV energy without entropy = -444.49884081 energy(sigma->0) = -444.50577817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.1043247E-02 (-0.2101203E-03) number of electron 325.9999782 magnetization augmentation part 9.1965067 magnetization Broyden mixing: rms(total) = 0.33979E-01 rms(broyden)= 0.33903E-01 rms(prec ) = 0.36726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1412 3.0942 1.8803 1.8803 2.5628 2.5628 1.4348 1.4348 1.5204 1.5204 1.1246 1.1246 0.9250 0.9250 0.8940 0.8940 0.6787 0.6787 0.7978 0.7978 0.4475 0.5947 0.5947 0.5391 0.5391 0.5690 0.5690 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37507.72176344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45285804 PAW double counting = 34834.89166452 -34165.37604381 entropy T*S EENTRO = -0.00448026 eigenvalues EBANDS = -2603.93837711 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50820361 eV energy without entropy = -444.50372335 energy(sigma->0) = -444.50671019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) : 0.3166238E-02 (-0.4527166E-03) number of electron 325.9999782 magnetization augmentation part 9.1939227 magnetization Broyden mixing: rms(total) = 0.32834E-01 rms(broyden)= 0.32790E-01 rms(prec ) = 0.35066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0996 3.0894 2.5594 2.5594 1.8805 1.8805 1.4309 1.4309 1.5087 1.5087 1.1244 1.1244 0.9252 0.9252 0.9010 0.9010 0.6787 0.6787 0.7986 0.7986 0.4475 0.5946 0.5946 0.5391 0.5391 0.5667 0.5667 0.0094 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37506.15582822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46116353 PAW double counting = 34840.63417270 -34171.11789845 entropy T*S EENTRO = -0.00415321 eigenvalues EBANDS = -2605.51043217 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50503737 eV energy without entropy = -444.50088416 energy(sigma->0) = -444.50365297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1625262E-03 (-0.1545888E-03) number of electron 325.9999782 magnetization augmentation part 9.1897042 magnetization Broyden mixing: rms(total) = 0.37259E-01 rms(broyden)= 0.37236E-01 rms(prec ) = 0.39008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0765 3.0551 2.5775 2.5775 1.8801 1.8801 1.4290 1.4290 1.5472 1.5472 1.1259 1.1259 0.9186 0.9186 0.9198 0.9198 0.6787 0.6787 0.7805 0.7805 0.5391 0.5391 0.4475 0.5950 0.5950 0.5554 0.5554 0.1846 0.2115 0.2276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37505.83233873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46385634 PAW double counting = 34843.62022151 -34174.10417780 entropy T*S EENTRO = -0.00726392 eigenvalues EBANDS = -2605.83311069 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50487485 eV energy without entropy = -444.49761092 energy(sigma->0) = -444.50245354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2402830E-03 (-0.1485448E-04) number of electron 325.9999782 magnetization augmentation part 9.1881102 magnetization Broyden mixing: rms(total) = 0.41941E-01 rms(broyden)= 0.41930E-01 rms(prec ) = 0.43794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1083 3.7025 1.8452 1.8452 2.6800 2.4189 1.6805 1.6805 1.6116 1.6116 1.1048 1.1048 0.9218 0.9218 0.7500 0.7500 0.6785 0.6785 0.9092 0.8493 0.7506 0.7506 0.5391 0.5391 0.5982 0.5982 0.4475 0.3220 0.3220 0.4097 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37505.72096427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46433162 PAW double counting = 34845.67771667 -34176.16050399 entropy T*S EENTRO = -0.00903072 eigenvalues EBANDS = -2605.94460289 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50511513 eV energy without entropy = -444.49608441 energy(sigma->0) = -444.50210489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1545283E-01 (-0.4287909E-02) number of electron 325.9999782 magnetization augmentation part 9.1486397 magnetization Broyden mixing: rms(total) = 0.24718E+00 rms(broyden)= 0.24601E+00 rms(prec ) = 0.26151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0776 3.6222 2.7720 1.8447 1.8447 2.4602 1.6976 1.6976 1.5934 1.5934 1.1033 1.1033 0.9240 0.9240 0.8763 0.8763 0.7536 0.7536 0.6782 0.6782 0.7462 0.7462 0.5391 0.5391 0.5988 0.5988 0.4475 0.3547 0.3547 0.4289 0.0298 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37503.83145036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.47322006 PAW double counting = 34849.43758990 -34179.92382676 entropy T*S EENTRO = -0.05293775 eigenvalues EBANDS = -2607.81110151 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.52056796 eV energy without entropy = -444.46763022 energy(sigma->0) = -444.50292205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2675524E-01 (-0.2617687E-03) number of electron 325.9999782 magnetization augmentation part 9.1551127 magnetization Broyden mixing: rms(total) = 0.18487E+00 rms(broyden)= 0.18486E+00 rms(prec ) = 0.19631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0845 4.1574 2.6271 1.8675 1.8675 2.3789 1.6149 1.6149 1.4100 1.4100 1.0907 1.0907 1.1433 0.6106 0.6106 0.9718 0.9718 0.8463 0.8463 0.6784 0.6784 0.7598 0.7598 0.7249 0.5391 0.5391 0.5977 0.5977 0.4475 0.4601 0.4601 0.1045 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37504.04624726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48542328 PAW double counting = 34846.55801622 -34177.04857352 entropy T*S EENTRO = -0.04245743 eigenvalues EBANDS = -2607.58791247 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.49381272 eV energy without entropy = -444.45135529 energy(sigma->0) = -444.47966024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.4446117E-02 (-0.7503834E-02) number of electron 325.9999782 magnetization augmentation part 9.1882255 magnetization Broyden mixing: rms(total) = 0.33051E-01 rms(broyden)= 0.25240E-01 rms(prec ) = 0.26861E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1094 4.7724 2.6868 1.8481 1.8481 2.2411 1.7966 1.7966 1.6463 1.6463 1.0844 1.0844 1.0392 1.0392 0.5816 0.5816 0.9156 0.9156 0.8908 0.8908 0.6787 0.6787 0.6878 0.6878 0.5391 0.5391 0.4475 0.6069 0.6069 0.5569 0.4729 0.4729 0.1033 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37506.08361487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.47318427 PAW double counting = 34820.36302610 -34150.86399323 entropy T*S EENTRO = 0.00244518 eigenvalues EBANDS = -2605.56835250 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48936660 eV energy without entropy = -444.49181179 energy(sigma->0) = -444.49018166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.1598288E-01 (-0.6123480E-03) number of electron 325.9999782 magnetization augmentation part 9.1789847 magnetization Broyden mixing: rms(total) = 0.48785E-01 rms(broyden)= 0.48716E-01 rms(prec ) = 0.51299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0976 5.0419 2.6415 1.8585 1.8585 2.1910 1.6879 1.6879 1.6468 1.6468 1.0945 1.0945 0.5653 0.5653 0.8823 0.8823 1.0049 1.0049 0.9489 0.9489 0.8009 0.8009 0.6776 0.6776 0.5391 0.5391 0.4475 0.6150 0.6150 0.5436 0.5436 0.4677 0.4677 0.1035 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37504.63096886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46780558 PAW double counting = 34820.06515987 -34150.56460707 entropy T*S EENTRO = -0.01527048 eigenvalues EBANDS = -2607.01540697 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50534948 eV energy without entropy = -444.49007901 energy(sigma->0) = -444.50025932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.8636959E-03 (-0.5197281E-03) number of electron 325.9999782 magnetization augmentation part 9.1884371 magnetization Broyden mixing: rms(total) = 0.20506E-01 rms(broyden)= 0.19626E-01 rms(prec ) = 0.20991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1030 5.3347 2.6530 1.8620 1.8620 2.1495 1.5676 1.5676 1.7139 1.7139 1.1125 1.1125 1.1169 1.1169 0.9696 0.9696 0.9478 0.9478 0.5595 0.5595 0.8358 0.8358 0.6779 0.6779 0.6572 0.6572 0.5391 0.5391 0.6032 0.6032 0.4475 0.4763 0.4434 0.4434 0.1035 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37505.50888952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46387207 PAW double counting = 34813.86159863 -34144.36457911 entropy T*S EENTRO = 0.00116463 eigenvalues EBANDS = -2606.14559094 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50448579 eV energy without entropy = -444.50565042 energy(sigma->0) = -444.50487400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.8036776E-03 (-0.1193919E-03) number of electron 325.9999783 magnetization augmentation part 9.1874758 magnetization Broyden mixing: rms(total) = 0.24966E-01 rms(broyden)= 0.24906E-01 rms(prec ) = 0.26578E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1261 5.7267 2.7728 1.8569 1.8569 2.1529 1.7267 1.7267 1.5591 1.5591 1.4195 1.4195 1.1270 1.1270 0.5608 0.5608 0.9624 0.9624 0.9634 0.9634 0.7848 0.7848 0.6785 0.6785 0.7576 0.7576 0.5391 0.5391 0.6747 0.5928 0.5928 0.4475 0.4767 0.4508 0.4508 0.1035 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37505.31641066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46222877 PAW double counting = 34810.81177928 -34141.31577556 entropy T*S EENTRO = 0.00284885 eigenvalues EBANDS = -2606.33789859 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50528946 eV energy without entropy = -444.50813832 energy(sigma->0) = -444.50623908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.6019895E-03 (-0.6871166E-05) number of electron 325.9999783 magnetization augmentation part 9.1871252 magnetization Broyden mixing: rms(total) = 0.23414E-01 rms(broyden)= 0.23412E-01 rms(prec ) = 0.24972E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1306 5.6153 1.8605 1.8605 2.7263 2.3352 1.6709 1.6709 1.7183 1.7183 1.6087 1.6087 1.1104 1.1104 0.5618 0.5618 0.9707 0.9707 0.9577 0.9577 0.7944 0.7944 0.6778 0.6778 0.7889 0.7889 0.5391 0.5391 0.6115 0.6115 0.6237 0.6237 0.4475 0.5009 0.4439 0.4439 0.1035 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37505.08796226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46128000 PAW double counting = 34811.44168677 -34141.94487772 entropy T*S EENTRO = 0.00237515 eigenvalues EBANDS = -2606.56512787 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50468747 eV energy without entropy = -444.50706263 energy(sigma->0) = -444.50547919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 1304 total energy-change (2. order) :-0.1776037E-03 (-0.8112450E-05) number of electron 325.9999782 magnetization augmentation part 9.1880065 magnetization Broyden mixing: rms(total) = 0.26738E-01 rms(broyden)= 0.26735E-01 rms(prec ) = 0.28491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1851 6.6798 1.8630 1.8630 2.8518 2.1370 2.1370 2.2841 1.5899 1.5899 1.1078 1.1078 1.4892 1.1990 1.1990 1.3093 1.3093 0.5619 0.5619 0.8760 0.8760 0.8271 0.8271 0.6781 0.6781 0.7753 0.7753 0.7294 0.7294 0.5391 0.5391 0.5957 0.5957 0.4475 0.4860 0.4447 0.4447 0.1035 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37505.13438016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45969459 PAW double counting = 34812.26559206 -34142.76709942 entropy T*S EENTRO = 0.00320351 eigenvalues EBANDS = -2606.51981411 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50486508 eV energy without entropy = -444.50806859 energy(sigma->0) = -444.50593292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) : 0.1793960E-03 (-0.1385928E-04) number of electron 325.9999782 magnetization augmentation part 9.1907419 magnetization Broyden mixing: rms(total) = 0.23370E-01 rms(broyden)= 0.23363E-01 rms(prec ) = 0.25049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1966 7.0264 3.0915 1.8631 1.8631 2.3763 2.2637 2.2637 1.5884 1.5884 1.5401 1.5401 1.1079 1.1079 1.2433 1.2433 0.5619 0.5619 0.9181 0.9181 0.8923 0.8923 0.7556 0.7556 0.6781 0.6781 0.7923 0.7923 0.7172 0.5391 0.5391 0.6145 0.5953 0.5953 0.4475 0.4974 0.4440 0.4440 0.1035 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37504.79480937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45175065 PAW double counting = 34808.27114400 -34138.76579131 entropy T*S EENTRO = 0.00181085 eigenvalues EBANDS = -2606.85672895 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50468568 eV energy without entropy = -444.50649653 energy(sigma->0) = -444.50528930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4070864E-04 (-0.8491675E-05) number of electron 325.9999782 magnetization augmentation part 9.1902764 magnetization Broyden mixing: rms(total) = 0.20360E-01 rms(broyden)= 0.20357E-01 rms(prec ) = 0.21823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1924 7.0954 3.2302 1.8628 1.8628 2.3659 2.3659 2.4084 1.6034 1.6034 1.4938 1.4938 1.1067 1.1067 1.2385 1.2385 0.5620 0.5620 0.9150 0.9150 0.7673 0.7673 0.6780 0.6780 0.8417 0.8417 0.7766 0.7766 0.8013 0.6604 0.6604 0.5391 0.5391 0.5949 0.5949 0.4475 0.4836 0.4443 0.4443 0.1035 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37504.56603335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45047531 PAW double counting = 34807.25795601 -34137.75094037 entropy T*S EENTRO = 0.00110928 eigenvalues EBANDS = -2607.08515031 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50464497 eV energy without entropy = -444.50575426 energy(sigma->0) = -444.50501473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 1276 total energy-change (2. order) : 0.8709998E-05 (-0.5795947E-05) number of electron 325.9999782 magnetization augmentation part 9.1902764 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22825.30606424 -Hartree energ DENC = -37504.41309922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45054769 PAW double counting = 34807.78010690 -34138.27250162 entropy T*S EENTRO = 0.00008753 eigenvalues EBANDS = -2607.23771600 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50463626 eV energy without entropy = -444.50472380 energy(sigma->0) = -444.50466544 -------------------------------------------------------------------------------------------------------- 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 -89.8182 2 -89.8578 3 -89.8145 4 -89.8299 5 -89.9544 6 -89.9682 7 -89.7052 8 -90.1531 9 -89.6958 10 -90.1449 11 -90.7110 12 -89.7894 13 -89.8331 14 -89.8000 15 -89.8781 16 -89.9738 17 -89.9440 18 -89.8034 19 -90.1467 20 -89.8167 21 -90.1555 22 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----------------------------------------------------------------------------------- 6.50115 7.78203 0.68364 -0.001098 -0.014814 0.014847 6.50281 9.75750 4.82121 0.003296 -0.004793 0.015282 0.75385 7.77781 2.09359 -0.003072 -0.007114 -0.004882 0.75286 9.70825 3.44707 0.001164 -0.012254 -0.014266 6.55929 13.70043 4.73300 -0.008037 0.017038 -0.018611 0.79379 13.60998 3.33250 -0.038358 0.007667 -0.015973 6.51406 11.61960 0.69881 -0.019666 0.024062 -0.001820 6.47734 5.80705 4.79176 0.002774 0.003347 0.002684 0.76221 11.60858 2.08777 0.021135 0.035734 0.018674 0.72921 5.78861 3.40326 0.000530 0.006042 -0.003532 2.57147 16.66595 5.64511 0.289785 0.087640 -0.222962 6.50546 7.79369 6.11850 -0.001988 -0.008986 -0.012135 6.50844 9.72031 10.17568 -0.001649 -0.016166 0.013570 0.75859 7.80650 7.51745 -0.003708 -0.005291 0.002801 0.76089 9.78557 8.80329 0.013485 -0.000029 -0.011623 6.52117 13.62379 10.28448 0.004196 0.013859 -0.012783 0.78209 13.71546 8.93523 -0.020383 0.037680 0.007706 6.51312 11.75189 6.09932 0.009722 0.001904 0.030429 6.47671 5.78765 10.21515 0.000452 0.013926 0.009127 0.75785 11.78423 7.51786 0.009536 -0.013931 -0.023325 0.73026 5.81021 8.82994 -0.001966 -0.003837 0.002443 2.66947 7.77599 0.68391 0.001825 0.002320 0.007813 2.67321 9.75801 4.81367 -0.001998 0.029228 0.028200 4.58504 7.78110 2.09391 0.005783 -0.007750 -0.009237 4.59176 9.71354 3.44485 -0.000306 -0.017720 -0.008769 2.71279 13.67032 4.70323 -0.002576 0.072600 0.032840 4.64389 13.63309 3.34851 0.029285 0.002001 -0.007572 2.68841 11.60067 0.72473 0.007565 0.030852 -0.036005 2.64550 5.80614 4.78973 0.003298 -0.003349 -0.000717 4.61129 11.62310 2.09851 -0.017279 0.028723 0.031206 4.56154 5.79055 3.40313 0.006139 0.010887 -0.004502 2.67169 7.79382 6.11466 0.005269 0.004555 -0.009069 2.67562 9.71545 10.18004 0.007697 -0.005959 0.014883 4.58751 7.79821 7.51410 0.003644 0.001487 0.007906 4.59191 9.77065 8.80537 -0.012024 0.014058 -0.016732 2.68736 13.59504 10.31601 -0.007234 0.020944 0.013449 4.58377 13.67994 8.92685 -0.019620 0.065851 -0.027675 2.67427 11.74913 6.10501 0.000428 -0.026422 0.028102 2.64482 5.78436 10.21627 0.002243 0.007583 0.007709 4.59551 11.75973 7.50784 -0.008972 0.010315 -0.017126 4.56023 5.80550 8.82997 0.006187 0.002100 0.002263 4.63624 16.71077 8.00664 0.034610 0.145475 -0.285351 2.71314 15.03520 5.63585 -0.020410 -0.111386 -0.067394 0.84822 14.93551 2.29626 0.022945 -0.021446 0.034074 2.56053 4.50923 5.86522 0.000104 -0.001105 0.002490 0.64295 4.48033 2.34113 0.001210 0.002665 0.001152 2.78179 14.91362 0.51742 0.010739 -0.016810 -0.030364 0.94944 15.16521 8.15559 0.102718 -0.082498 0.033092 2.55956 4.47945 0.44486 0.000367 -0.001958 -0.001172 0.64518 4.52228 7.74375 -0.001138 0.000942 -0.000547 6.54500 15.03201 5.71609 0.002652 0.005845 -0.017229 4.70890 14.94277 2.29707 0.018409 -0.022747 0.037492 6.39145 4.51008 5.86722 0.000708 0.002421 0.001929 4.47667 4.48218 2.34092 0.000513 0.008876 0.000040 6.60344 14.94555 0.48595 0.007292 -0.018258 -0.039570 4.54259 15.07937 8.04584 -0.041216 -0.104933 -0.010236 6.39169 4.48203 0.44336 0.000868 0.009345 -0.002111 4.47632 4.51600 7.74581 -0.000010 -0.000192 -0.001210 0.08482 15.03230 1.64072 -0.009233 0.001566 0.013015 7.15196 4.42393 6.51888 0.003440 -0.000023 -0.000299 1.40123 4.38817 1.68948 0.003660 0.001515 0.002131 2.00941 15.04131 1.15424 -0.005890 -0.006663 0.009571 0.19651 15.76113 7.98987 -0.137890 0.065629 -0.015277 7.14958 4.39043 1.09577 0.002353 0.003913 -0.004109 1.40691 4.43059 7.09424 0.003630 0.003572 0.000569 7.18372 15.76864 5.60576 -0.052895 -0.033460 -0.018424 3.93261 15.04540 1.65773 -0.013023 0.004585 0.002043 3.32125 4.41915 6.51568 0.003474 0.004866 0.001119 5.23445 4.39159 1.68834 0.001376 0.000820 0.002979 5.83639 15.05121 1.13623 -0.011223 0.011397 0.025459 3.31799 4.39010 1.09686 0.001976 -0.000780 -0.001882 5.23759 4.42753 7.09523 0.003962 -0.000222 0.000897 3.31114 18.91619 7.11303 -0.110943 0.724642 0.091109 3.61521 17.36714 6.79531 0.404080 0.199608 -0.537269 6.17260 17.08740 7.79081 0.201501 0.038945 -0.004960 2.80405 17.19177 4.16800 -0.049423 -0.031010 -0.149009 4.26717 17.22067 9.46894 -0.088176 0.108216 -0.030023 1.00710 16.94124 5.93426 0.053953 0.114036 0.048588 3.20754 19.86015 7.28960 -0.672751 0.440700 0.834726 4.48955 18.74945 5.66189 0.062182 -1.850074 0.261345 ----------------------------------------------------------------------------------- total drift: -0.019131 0.001783 -0.010054 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.5046362634 eV energy without entropy= -444.5047237964 energy(sigma->0) = -444.50466544 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.923 0.056 1.704 2 0.723 0.926 0.061 1.711 3 0.724 0.924 0.057 1.705 4 0.723 0.932 0.062 1.717 5 0.705 0.923 0.164 1.792 6 0.710 0.926 0.151 1.787 7 0.726 0.938 0.059 1.723 8 0.706 0.915 0.148 1.769 9 0.726 0.940 0.059 1.725 10 0.706 0.916 0.149 1.771 11 0.625 0.948 0.482 2.055 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.717 14 0.725 0.924 0.057 1.706 15 0.724 0.922 0.060 1.706 16 0.710 0.924 0.151 1.786 17 0.705 0.923 0.164 1.793 18 0.725 0.920 0.056 1.701 19 0.706 0.916 0.149 1.771 20 0.726 0.915 0.055 1.696 21 0.706 0.915 0.149 1.770 22 0.724 0.924 0.057 1.705 23 0.723 0.924 0.060 1.708 24 0.724 0.924 0.057 1.705 25 0.723 0.932 0.062 1.717 26 0.704 0.916 0.165 1.786 27 0.710 0.922 0.151 1.783 28 0.725 0.941 0.060 1.726 29 0.706 0.915 0.148 1.770 30 0.726 0.938 0.059 1.722 31 0.706 0.916 0.149 1.771 32 0.725 0.925 0.057 1.707 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 1.707 36 0.710 0.929 0.152 1.791 37 0.704 0.914 0.164 1.782 38 0.725 0.919 0.055 1.699 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.624 0.950 0.486 2.059 43 1.238 2.969 0.005 4.212 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.245 2.944 0.010 4.198 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.943 0.010 4.197 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.247 2.935 0.009 4.191 56 1.237 2.969 0.005 4.211 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 0.148 0.006 0.000 0.155 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 0.152 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.138 0.007 0.001 0.145 74 0.999 2.060 0.007 3.066 75 1.473 3.755 0.005 5.233 76 1.475 3.750 0.006 5.231 77 1.475 3.748 0.006 5.229 78 1.472 3.754 0.005 5.231 79 1.470 3.769 0.007 5.246 80 1.499 3.569 0.001 5.069 -------------------------------------------------- tot 61.82 110.36 5.01 177.19 total amount of memory used by VASP MPI-rank0 810219. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9204. 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): 837.033 User time (sec): 834.681 System time (sec): 2.352 Elapsed time (sec): 837.162 Maximum memory used (kb): 1619716. Average memory used (kb): N/A Minor page faults: 236556 Major page faults: 0 Voluntary context switches: 8976