vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 22:57:36 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 1.65 6 2.36 27 2.37 18 2.38 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.850 0.459 0.064- 13 2.34 16 2.36 30 2.36 9 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 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.337 0.658 0.522- 76 1.58 78 1.62 43 1.64 74 1.69 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 14 2.36 33 2.36 20 2.37 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 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38 20 0.099 0.465 0.693- 15 2.37 18 2.38 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 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 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.37 38 2.38 27 0.607 0.538 0.309- 52 1.68 30 2.36 5 2.37 26 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 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 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 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.350 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.36 37 0.598 0.540 0.824- 56 1.65 36 2.36 16 2.37 40 2.39 38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 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 2.37 19 2.37 34 2.39 42 0.604 0.660 0.739- 77 1.59 75 1.60 56 1.64 74 1.70 43 0.353 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 1.01 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 0.752- 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 1.65 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.594 0.595 0.743- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.027 0.623 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 0.938 0.623 0.518- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 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 0.434 0.746 0.655- 79 1.00 74 0.471 0.686 0.628- 11 1.69 42 1.70 75 0.805 0.675 0.720- 42 1.60 76 0.364 0.679 0.385- 11 1.58 77 0.557 0.680 0.874- 42 1.59 78 0.132 0.669 0.548- 11 1.62 79 0.417 0.784 0.675- 73 1.00 80 0.587 0.742 0.520- 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) 0.848398800 0.307187160 0.063012500 0.848624560 0.385270240 0.444876870 0.098396670 0.307056480 0.193176060 0.098418950 0.383320340 0.318046090 0.856166150 0.541070100 0.436817350 0.103081750 0.537358010 0.307071280 0.849964050 0.458833570 0.064477690 0.845196000 0.229288450 0.442185950 0.099283200 0.458395590 0.192652060 0.095082190 0.228544690 0.313988700 0.336971030 0.658209850 0.521736400 0.848883840 0.307697830 0.564551310 0.849301780 0.383839690 0.938966520 0.098989710 0.308248070 0.693794340 0.099341120 0.386411410 0.812197220 0.850838260 0.537811860 0.949149780 0.101526480 0.541666470 0.824356030 0.849979810 0.464037590 0.562748840 0.845127080 0.228470100 0.942614650 0.099015720 0.465171830 0.693359430 0.095246960 0.229411600 0.814733540 0.348297440 0.307010730 0.063013190 0.348791800 0.385333590 0.444461840 0.598274390 0.307150240 0.193190000 0.599003340 0.383493650 0.317882340 0.353764970 0.539909880 0.434049070 0.606553170 0.538221110 0.308519150 0.350642630 0.458061090 0.066836890 0.345144770 0.229234640 0.442029360 0.601695270 0.458892180 0.193530860 0.595163650 0.228603920 0.314007440 0.348612030 0.307744450 0.564121500 0.349130760 0.383611020 0.939309330 0.598549780 0.307921890 0.693454010 0.599132960 0.385843340 0.812306480 0.350325350 0.536718110 0.952047850 0.598158210 0.540097870 0.823747980 0.348959280 0.463755450 0.563346730 0.345077480 0.228401770 0.942723950 0.599536230 0.464248130 0.692556460 0.595035090 0.229247940 0.814730680 0.604056580 0.660031420 0.738620370 0.353311380 0.593559260 0.520012230 0.110973980 0.589710080 0.211810250 0.334097800 0.178004130 0.541183420 0.083804890 0.176893860 0.215989880 0.362794670 0.588842460 0.047529620 0.124479160 0.598695110 0.752454420 0.333935840 0.176886540 0.041077910 0.084138210 0.178550810 0.714555830 0.854309950 0.593601280 0.527186370 0.614371640 0.589964880 0.211734150 0.833971570 0.178085160 0.541411350 0.584100500 0.176966330 0.215956320 0.861741220 0.589983510 0.044774580 0.593746600 0.595267620 0.742975720 0.833995490 0.176944400 0.040977240 0.584069670 0.178320870 0.714738390 0.011283930 0.593481910 0.151415600 0.933224570 0.174675240 0.601533850 0.182797550 0.173257610 0.155878050 0.262185390 0.593893790 0.106445730 0.027185130 0.622509490 0.736514760 0.932965660 0.173348250 0.101145570 0.183521590 0.174920100 0.654610030 0.938336150 0.622562720 0.517973170 0.513094700 0.594051470 0.152615840 0.433321430 0.174447090 0.601253250 0.683039050 0.173395760 0.155764090 0.761684470 0.594213750 0.104840830 0.432936660 0.173336120 0.101221360 0.683403720 0.174814450 0.654695060 0.434031170 0.746335380 0.655287750 0.470844090 0.685598930 0.628004960 0.805251190 0.674626480 0.719651450 0.363884400 0.678830340 0.385133020 0.557215170 0.679905110 0.874124370 0.131969480 0.668652820 0.547748140 0.416851200 0.784454610 0.675069710 0.587434080 0.742013240 0.519959030 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) 0.84839880 0.30718716 0.06301250 0.84862456 0.38527024 0.44487687 0.09839667 0.30705648 0.19317606 0.09841895 0.38332034 0.31804609 0.85616615 0.54107010 0.43681735 0.10308175 0.53735801 0.30707128 0.84996405 0.45883357 0.06447769 0.84519600 0.22928845 0.44218595 0.09928320 0.45839559 0.19265206 0.09508219 0.22854469 0.31398870 0.33697103 0.65820985 0.52173640 0.84888384 0.30769783 0.56455131 0.84930178 0.38383969 0.93896652 0.09898971 0.30824807 0.69379434 0.09934112 0.38641141 0.81219722 0.85083826 0.53781186 0.94914978 0.10152648 0.54166647 0.82435603 0.84997981 0.46403759 0.56274884 0.84512708 0.22847010 0.94261465 0.09901572 0.46517183 0.69335943 0.09524696 0.22941160 0.81473354 0.34829744 0.30701073 0.06301319 0.34879180 0.38533359 0.44446184 0.59827439 0.30715024 0.19319000 0.59900334 0.38349365 0.31788234 0.35376497 0.53990988 0.43404907 0.60655317 0.53822111 0.30851915 0.35064263 0.45806109 0.06683689 0.34514477 0.22923464 0.44202936 0.60169527 0.45889218 0.19353086 0.59516365 0.22860392 0.31400744 0.34861203 0.30774445 0.56412150 0.34913076 0.38361102 0.93930933 0.59854978 0.30792189 0.69345401 0.59913296 0.38584334 0.81230648 0.35032535 0.53671811 0.95204785 0.59815821 0.54009787 0.82374798 0.34895928 0.46375545 0.56334673 0.34507748 0.22840177 0.94272395 0.59953623 0.46424813 0.69255646 0.59503509 0.22924794 0.81473068 0.60405658 0.66003142 0.73862037 0.35331138 0.59355926 0.52001223 0.11097398 0.58971008 0.21181025 0.33409780 0.17800413 0.54118342 0.08380489 0.17689386 0.21598988 0.36279467 0.58884246 0.04752962 0.12447916 0.59869511 0.75245442 0.33393584 0.17688654 0.04107791 0.08413821 0.17855081 0.71455583 0.85430995 0.59360128 0.52718637 0.61437164 0.58996488 0.21173415 0.83397157 0.17808516 0.54141135 0.58410050 0.17696633 0.21595632 0.86174122 0.58998351 0.04477458 0.59374660 0.59526762 0.74297572 0.83399549 0.17694440 0.04097724 0.58406967 0.17832087 0.71473839 0.01128393 0.59348191 0.15141560 0.93322457 0.17467524 0.60153385 0.18279755 0.17325761 0.15587805 0.26218539 0.59389379 0.10644573 0.02718513 0.62250949 0.73651476 0.93296566 0.17334825 0.10114557 0.18352159 0.17492010 0.65461003 0.93833615 0.62256272 0.51797317 0.51309470 0.59405147 0.15261584 0.43332143 0.17444709 0.60125325 0.68303905 0.17339576 0.15576409 0.76168447 0.59421375 0.10484083 0.43293666 0.17333612 0.10122136 0.68340372 0.17481445 0.65469506 0.43403117 0.74633538 0.65528775 0.47084409 0.68559893 0.62800496 0.80525119 0.67462648 0.71965145 0.36388440 0.67883034 0.38513302 0.55721517 0.67990511 0.87412437 0.13196948 0.66865282 0.54774814 0.41685120 0.78445461 0.67506971 0.58743408 0.74201324 0.51995903 position of ions in cartesian coordinates (Angst): 6.50136484 7.77988345 0.68288285 6.50309487 9.75743115 4.82124631 0.75402352 7.77657382 2.09349919 0.75419426 9.70804759 3.44674817 6.56088682 13.70324957 4.73390319 0.78992576 13.60923643 3.32781130 6.51335951 11.62051076 0.69876149 6.47682147 5.80700514 4.79208411 0.76081709 11.60941839 2.08782046 0.72862433 5.78816853 3.40277718 2.58224270 16.66995430 5.65419302 6.50508175 7.79281678 6.11818933 6.50828447 9.72120076 10.17582431 0.75856805 7.80675227 7.51882965 0.76126094 9.78633265 8.80199244 6.52005867 13.62073073 10.28618294 0.77800757 13.71835335 8.93376063 6.51348028 11.75230881 6.09865549 6.47629333 5.78627945 10.21536004 0.75876736 11.78103480 7.51411642 0.72988698 5.81012406 8.82947920 2.66903811 7.77541515 0.68289032 2.67282644 9.75903557 4.81674852 4.58463648 7.77894841 2.09365026 4.59022249 9.71243688 3.44497357 2.71093634 13.67386560 4.70390262 4.64807760 13.63109548 3.34350224 2.68700954 11.60094678 0.72432875 2.64487889 5.80564234 4.79038710 4.61085102 11.62199513 2.09734425 4.56079857 5.78966860 3.40298027 2.67144885 7.79399749 6.11353137 2.67542393 9.71540941 10.17953943 4.58674682 7.79849137 7.51514140 4.59121579 9.77194560 8.80317652 2.68457819 13.59303020 10.31759008 4.58374618 13.67862668 8.92717103 2.67410986 11.74516328 6.10513498 2.64436324 5.78454891 10.21654455 4.59430608 11.75764099 7.50541442 4.55981340 5.80597918 8.82944821 4.62894598 16.71608775 8.00462099 2.70746044 15.03260053 5.63550774 0.85040471 14.93511543 2.29544275 2.56022485 4.50816820 5.86494543 0.64220525 4.48004928 2.34073849 2.78013184 14.91314191 0.51509085 0.95389625 15.16267209 8.15454419 2.55898374 4.47986389 0.44517199 0.64475952 4.52201352 7.74382731 6.54666258 15.03366474 5.71325576 4.70799131 14.94156854 2.29461803 6.39080754 4.51022038 5.86741557 4.47602054 4.48188467 2.34037479 6.60360914 14.94204037 0.48523376 4.54993957 15.07586680 8.05182105 6.39099084 4.48132926 0.44408100 4.47578429 4.51619002 7.74580576 0.08646988 15.03064155 1.64093023 7.15139320 4.42386006 6.51897873 1.40079591 4.38795688 1.68929096 2.00915286 15.04107290 1.15358005 0.20832237 15.76579985 7.98180195 7.14940915 4.39025245 1.09614084 1.40634430 4.43006144 7.09417909 7.19056375 15.76714796 5.61340992 3.93189600 15.04506634 1.65393754 3.32058545 4.41808189 6.51593780 5.23419654 4.39145570 1.68805594 5.83686426 15.04917628 1.13618733 3.31763692 4.38994524 1.09696220 5.23699105 4.42738572 7.09510059 3.32602426 18.90183910 7.10152372 3.60812535 17.36361562 6.80585303 6.17072039 17.08572516 7.79904987 2.78848255 17.19219296 4.17378667 4.26999557 17.21941280 9.47311307 1.01129532 16.93443505 5.93608901 3.19437243 19.86725434 7.31590597 4.50156610 18.79237572 5.63493120 -------------------------------------------------------------------------------------------------------- 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 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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 2351 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) : 0.2090580E+04 (-0.1161024E+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 = 22780.03021643 -Hartree energ DENC = -36960.27407480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68186217 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00424280 eigenvalues EBANDS = -538.94948844 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2090.58011105 eV energy without entropy = 2090.57586826 energy(sigma->0) = 2090.57869679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2230437E+04 (-0.2141806E+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 = 22780.03021643 -Hartree energ DENC = -36960.27407480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68186217 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01088531 eigenvalues EBANDS = -2769.37128788 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.85681650 eV energy without entropy = -139.84593119 energy(sigma->0) = -139.85318806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3251629E+03 (-0.3209934E+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 = 22780.03021643 -Hartree energ DENC = -36960.27407480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68186217 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02959895 eigenvalues EBANDS = -3094.51544833 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.01969059 eV energy without entropy = -464.99009163 energy(sigma->0) = -465.00982427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1271396E+02 (-0.1266544E+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 = 22780.03021643 -Hartree energ DENC = -36960.27407480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68186217 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03018960 eigenvalues EBANDS = -3107.22881585 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.73364875 eV energy without entropy = -477.70345916 energy(sigma->0) = -477.72358556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4581217E+00 (-0.4578895E+00) number of electron 325.9999988 magnetization augmentation part 12.2523390 magnetization Broyden mixing: rms(total) = 0.43022E+01 rms(broyden)= 0.42990E+01 rms(prec ) = 0.44999E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -36960.27407480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68186217 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03023989 eigenvalues EBANDS = -3107.68688728 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.19177048 eV energy without entropy = -478.16153059 energy(sigma->0) = -478.18169051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2956704E+02 (-0.1477890E+02) number of electron 325.9999902 magnetization augmentation part 8.4410723 magnetization Broyden mixing: rms(total) = 0.37707E+01 rms(broyden)= 0.37685E+01 rms(prec ) = 0.40625E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5971 0.5971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37359.96113655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.35228427 PAW double counting = 19933.40442638 -19264.64592088 entropy T*S EENTRO = 0.00822741 eigenvalues EBANDS = -2698.69470584 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.62473456 eV energy without entropy = -448.63296198 energy(sigma->0) = -448.62747704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.4908154E+01 (-0.2320495E+02) number of electron 326.0000016 magnetization augmentation part 9.4326273 magnetization Broyden mixing: rms(total) = 0.20559E+01 rms(broyden)= 0.20531E+01 rms(prec ) = 0.21781E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7860 1.1641 0.4078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37386.63028444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.26493182 PAW double counting = 24048.73685218 -23378.69985090 entropy T*S EENTRO = -0.02242875 eigenvalues EBANDS = -2678.09419890 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.53288835 eV energy without entropy = -453.51045960 energy(sigma->0) = -453.52541210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.6087397E+01 (-0.9250957E+00) number of electron 326.0000015 magnetization augmentation part 9.5000661 magnetization Broyden mixing: rms(total) = 0.12854E+01 rms(broyden)= 0.12851E+01 rms(prec ) = 0.13900E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1656 0.4626 0.9681 2.0660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37431.36232811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.60064392 PAW double counting = 29324.63534663 -28655.15108348 entropy T*S EENTRO = -0.00723601 eigenvalues EBANDS = -2631.07292513 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.44549153 eV energy without entropy = -447.43825552 energy(sigma->0) = -447.44307953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.8012355E+00 (-0.3272406E+01) number of electron 325.9999965 magnetization augmentation part 8.9172049 magnetization Broyden mixing: rms(total) = 0.10488E+01 rms(broyden)= 0.10433E+01 rms(prec ) = 0.11098E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9449 2.0433 1.0001 0.4321 0.3041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37458.06459823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.45502220 PAW double counting = 35065.19190967 -34396.82853771 entropy T*S EENTRO = 0.01632142 eigenvalues EBANDS = -2608.32646405 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.64425606 eV energy without entropy = -446.66057748 energy(sigma->0) = -446.64969653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.7748099E+00 (-0.3931984E+00) number of electron 325.9999961 magnetization augmentation part 8.9335683 magnetization Broyden mixing: rms(total) = 0.98210E+00 rms(broyden)= 0.98182E+00 rms(prec ) = 0.10414E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9112 1.9141 0.9721 0.4641 0.6029 0.6029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37460.09307925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.56707469 PAW double counting = 35258.92063730 -34590.31568074 entropy T*S EENTRO = 0.01512251 eigenvalues EBANDS = -2605.87561127 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.86944611 eV energy without entropy = -445.88456863 energy(sigma->0) = -445.87448695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1232912E+01 (-0.1505469E+00) number of electron 325.9999976 magnetization augmentation part 9.0640884 magnetization Broyden mixing: rms(total) = 0.52703E+00 rms(broyden)= 0.52648E+00 rms(prec ) = 0.57101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9663 1.7308 1.0899 1.0899 0.9103 0.4748 0.5021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37460.35711527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.13342231 PAW double counting = 34562.60380060 -33893.59203279 entropy T*S EENTRO = -0.00362215 eigenvalues EBANDS = -2604.33307754 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.63653420 eV energy without entropy = -444.63291204 energy(sigma->0) = -444.63532681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7637579E+00 (-0.1110878E+01) number of electron 326.0000007 magnetization augmentation part 9.4706123 magnetization Broyden mixing: rms(total) = 0.85062E+00 rms(broyden)= 0.84551E+00 rms(prec ) = 0.96317E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9310 2.1644 0.8951 0.8951 0.9020 0.9020 0.4615 0.2971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37463.70811393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.12773990 PAW double counting = 34222.86355615 -33553.52233418 entropy T*S EENTRO = -0.01172031 eigenvalues EBANDS = -2602.06151034 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40029206 eV energy without entropy = -445.38857175 energy(sigma->0) = -445.39638529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) : 0.9764200E+00 (-0.9305326E-01) number of electron 325.9999976 magnetization augmentation part 9.1099213 magnetization Broyden mixing: rms(total) = 0.32061E+00 rms(broyden)= 0.31252E+00 rms(prec ) = 0.33044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9121 2.1995 1.1683 1.1683 0.8543 0.5715 0.5715 0.4563 0.3073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37464.49194616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07754531 PAW double counting = 34993.12008271 -34323.82295627 entropy T*S EENTRO = -0.01215247 eigenvalues EBANDS = -2601.20653582 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42387205 eV energy without entropy = -444.41171958 energy(sigma->0) = -444.41982123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.8919035E-01 (-0.1441788E+00) number of electron 325.9999997 magnetization augmentation part 9.3654324 magnetization Broyden mixing: rms(total) = 0.46926E+00 rms(broyden)= 0.46704E+00 rms(prec ) = 0.53814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9540 2.0009 2.0009 1.0780 0.7944 0.7944 0.6073 0.6073 0.4416 0.2607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37465.05738229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06304815 PAW double counting = 34841.05129217 -34171.61147173 entropy T*S EENTRO = -0.03378443 eigenvalues EBANDS = -2600.83685492 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51306240 eV energy without entropy = -444.47927797 energy(sigma->0) = -444.50180092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1036685E+00 (-0.4929992E-01) number of electron 325.9999983 magnetization augmentation part 9.1586339 magnetization Broyden mixing: rms(total) = 0.39334E+00 rms(broyden)= 0.39186E+00 rms(prec ) = 0.41567E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8992 2.1432 2.1432 1.0050 0.8337 0.8337 0.6613 0.5636 0.4399 0.2621 0.1058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37462.77170206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27749416 PAW double counting = 34803.22084367 -34133.74489891 entropy T*S EENTRO = -0.08186610 eigenvalues EBANDS = -2603.22135535 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40939395 eV energy without entropy = -444.32752785 energy(sigma->0) = -444.38210525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.4152946E-01 (-0.1530025E-01) number of electron 325.9999985 magnetization augmentation part 9.2003885 magnetization Broyden mixing: rms(total) = 0.10244E+00 rms(broyden)= 0.96164E-01 rms(prec ) = 0.10559E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9261 2.2537 2.2537 0.9056 0.9056 0.9648 0.7970 0.7970 0.4678 0.4678 0.2525 0.1210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37462.45318138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24603027 PAW double counting = 34787.51108689 -34118.00525780 entropy T*S EENTRO = -0.02563176 eigenvalues EBANDS = -2603.55300135 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36786449 eV energy without entropy = -444.34223273 energy(sigma->0) = -444.35932057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3864891E-01 (-0.2357670E-02) number of electron 325.9999984 magnetization augmentation part 9.1808041 magnetization Broyden mixing: rms(total) = 0.13227E+00 rms(broyden)= 0.13217E+00 rms(prec ) = 0.13937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9694 2.2631 2.2631 1.5136 0.8920 0.8920 0.9128 0.7967 0.7967 0.4886 0.4447 0.2533 0.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37459.68955001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23534124 PAW double counting = 34727.72302290 -34058.18460032 entropy T*S EENTRO = -0.04749108 eigenvalues EBANDS = -2606.35532677 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40651341 eV energy without entropy = -444.35902233 energy(sigma->0) = -444.39068305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.1282757E-02 (-0.2353958E-02) number of electron 325.9999981 magnetization augmentation part 9.1702710 magnetization Broyden mixing: rms(total) = 0.45043E-01 rms(broyden)= 0.42659E-01 rms(prec ) = 0.49009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0147 2.5204 2.1466 2.1466 0.8938 0.8938 0.8981 0.8981 0.7508 0.7508 0.4767 0.4462 0.2529 0.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37458.61364242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26454193 PAW double counting = 34773.62290978 -34104.10248842 entropy T*S EENTRO = -0.01417648 eigenvalues EBANDS = -2607.47446568 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40523065 eV energy without entropy = -444.39105417 energy(sigma->0) = -444.40050516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1289045E-01 (-0.1405098E-02) number of electron 325.9999980 magnetization augmentation part 9.1533381 magnetization Broyden mixing: rms(total) = 0.81691E-01 rms(broyden)= 0.81494E-01 rms(prec ) = 0.92365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0009 2.6695 2.0640 2.0640 0.9778 0.9778 0.8972 0.8972 0.7651 0.7651 0.6304 0.4872 0.4472 0.2531 0.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37458.13900659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34208548 PAW double counting = 34815.03107788 -34145.52486789 entropy T*S EENTRO = -0.01144462 eigenvalues EBANDS = -2608.02805600 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41812110 eV energy without entropy = -444.40667648 energy(sigma->0) = -444.41430623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.3736469E-02 (-0.2304105E-03) number of electron 325.9999981 magnetization augmentation part 9.1575057 magnetization Broyden mixing: rms(total) = 0.56163E-01 rms(broyden)= 0.56134E-01 rms(prec ) = 0.64132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0797 2.6412 2.5124 2.5124 1.1822 1.1822 0.8287 0.8287 0.9696 0.7516 0.7516 0.7388 0.4808 0.4466 0.2530 0.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37458.39979220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36444572 PAW double counting = 34832.36679581 -34162.86036165 entropy T*S EENTRO = -0.01716522 eigenvalues EBANDS = -2607.78039772 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41438463 eV energy without entropy = -444.39721941 energy(sigma->0) = -444.40866289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.1665029E-02 (-0.1152392E-02) number of electron 325.9999983 magnetization augmentation part 9.1832199 magnetization Broyden mixing: rms(total) = 0.17386E-01 rms(broyden)= 0.16341E-01 rms(prec ) = 0.18594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0864 2.8428 2.3539 2.3539 1.2262 1.2262 1.1604 0.8497 0.8497 0.7558 0.7558 0.9008 0.8112 0.4808 0.4466 0.2530 0.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37458.11847281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35789277 PAW double counting = 34828.94321285 -34159.42872504 entropy T*S EENTRO = -0.02758392 eigenvalues EBANDS = -2608.05446414 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41604966 eV energy without entropy = -444.38846574 energy(sigma->0) = -444.40685502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.3596369E-02 (-0.3488957E-03) number of electron 325.9999983 magnetization augmentation part 9.1938822 magnetization Broyden mixing: rms(total) = 0.39095E-01 rms(broyden)= 0.38966E-01 rms(prec ) = 0.43569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0616 2.9761 2.3019 2.3019 1.1982 1.1982 1.2785 0.8385 0.8385 1.0001 0.7577 0.7577 0.6517 0.6517 0.4807 0.4465 0.2530 0.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37457.58889984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34496777 PAW double counting = 34801.68113592 -34132.15706121 entropy T*S EENTRO = -0.03192955 eigenvalues EBANDS = -2608.57994976 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41964603 eV energy without entropy = -444.38771648 energy(sigma->0) = -444.40900284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.4759877E-03 (-0.5792262E-04) number of electron 325.9999983 magnetization augmentation part 9.1893248 magnetization Broyden mixing: rms(total) = 0.22662E-01 rms(broyden)= 0.22640E-01 rms(prec ) = 0.25468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0941 3.3016 2.3100 1.9431 1.9431 1.0970 1.0970 0.8748 0.8748 0.7666 0.7666 0.8642 0.8642 0.8466 0.8466 0.4466 0.4809 0.2530 0.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37457.43078193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35200368 PAW double counting = 34804.32131651 -34134.80254268 entropy T*S EENTRO = -0.02867356 eigenvalues EBANDS = -2608.74258270 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41917004 eV energy without entropy = -444.39049648 energy(sigma->0) = -444.40961219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1252649E-02 (-0.2453848E-04) number of electron 325.9999983 magnetization augmentation part 9.1890308 magnetization Broyden mixing: rms(total) = 0.21716E-01 rms(broyden)= 0.21712E-01 rms(prec ) = 0.24397E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1564 3.7655 2.4769 2.4769 1.7851 1.2862 1.2862 0.8590 0.8590 0.9492 0.9492 0.7613 0.7613 0.8420 0.8420 0.7739 0.4809 0.4466 0.2530 0.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37457.18585244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35396959 PAW double counting = 34805.78157586 -34136.26510973 entropy T*S EENTRO = -0.02822985 eigenvalues EBANDS = -2608.98886675 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42042269 eV energy without entropy = -444.39219284 energy(sigma->0) = -444.41101274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2224 total energy-change (2. order) :-0.8846831E-03 (-0.8292298E-04) number of electron 325.9999982 magnetization augmentation part 9.1833571 magnetization Broyden mixing: rms(total) = 0.92709E-02 rms(broyden)= 0.88382E-02 rms(prec ) = 0.94125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1962 4.3716 2.8615 2.2061 1.7852 1.3088 1.3088 1.2332 0.8692 0.8692 0.9702 0.9702 0.7653 0.7653 0.7981 0.7981 0.7460 0.4809 0.4466 0.2530 0.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37456.83363747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35467789 PAW double counting = 34815.60076257 -34146.08813722 entropy T*S EENTRO = -0.02184338 eigenvalues EBANDS = -2609.34522040 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42130737 eV energy without entropy = -444.39946399 energy(sigma->0) = -444.41402625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6276534E-03 (-0.1538306E-04) number of electron 325.9999982 magnetization augmentation part 9.1850919 magnetization Broyden mixing: rms(total) = 0.52687E-02 rms(broyden)= 0.52403E-02 rms(prec ) = 0.61230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2422 5.2642 2.7299 2.5110 1.7083 1.7083 1.1025 1.1025 1.1734 1.1734 0.8617 0.8617 0.9164 0.7487 0.7487 0.7229 0.7229 0.7332 0.4809 0.4466 0.2530 0.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37456.64661521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35048377 PAW double counting = 34812.49663994 -34142.98392591 entropy T*S EENTRO = -0.02445083 eigenvalues EBANDS = -2609.52615743 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42193503 eV energy without entropy = -444.39748420 energy(sigma->0) = -444.41378475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1424 total energy-change (2. order) :-0.1959325E-03 (-0.4422711E-05) number of electron 325.9999982 magnetization augmentation part 9.1838475 magnetization Broyden mixing: rms(total) = 0.28270E-02 rms(broyden)= 0.28142E-02 rms(prec ) = 0.31792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2847 5.5946 2.8460 2.0662 2.0662 2.0499 1.5330 1.1926 1.1926 0.8636 0.8636 1.0485 1.0485 0.7578 0.7578 0.7501 0.7501 0.8200 0.7662 0.4809 0.4466 0.2530 0.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37456.54590754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35181371 PAW double counting = 34814.29705051 -34144.78570000 entropy T*S EENTRO = -0.02359730 eigenvalues EBANDS = -2609.62788098 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42213096 eV energy without entropy = -444.39853366 energy(sigma->0) = -444.41426519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1384 total energy-change (2. order) :-0.1374132E-03 (-0.5232491E-05) number of electron 325.9999982 magnetization augmentation part 9.1820176 magnetization Broyden mixing: rms(total) = 0.44507E-02 rms(broyden)= 0.44313E-02 rms(prec ) = 0.48216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 6.3445 2.6488 2.6488 2.5600 1.8784 1.8784 1.1439 1.1439 1.0625 1.0625 0.8647 0.8647 0.8982 0.8982 0.7557 0.7557 0.7375 0.7375 0.7616 0.4809 0.4466 0.2530 0.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37456.42144450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35093879 PAW double counting = 34813.97279220 -34144.46134945 entropy T*S EENTRO = -0.02291503 eigenvalues EBANDS = -2609.75238101 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42226837 eV energy without entropy = -444.39935334 energy(sigma->0) = -444.41463003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1304 total energy-change (2. order) :-0.6008819E-04 (-0.2507504E-05) number of electron 325.9999982 magnetization augmentation part 9.1826444 magnetization Broyden mixing: rms(total) = 0.14770E-02 rms(broyden)= 0.13811E-02 rms(prec ) = 0.14588E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 6.6385 2.8915 2.5288 2.5288 1.9807 1.9807 1.1518 1.1518 1.1361 1.1361 0.8644 0.8644 1.0661 0.7564 0.7564 0.7389 0.7389 0.8107 0.8107 0.7484 0.4809 0.4466 0.2530 0.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37456.34852239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34970138 PAW double counting = 34812.75604467 -34143.24353740 entropy T*S EENTRO = -0.02434569 eigenvalues EBANDS = -2609.82375967 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42232846 eV energy without entropy = -444.39798276 energy(sigma->0) = -444.41421323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.3081229E-04 (-0.4572852E-06) number of electron 325.9999982 magnetization augmentation part 9.1828551 magnetization Broyden mixing: rms(total) = 0.13034E-02 rms(broyden)= 0.13006E-02 rms(prec ) = 0.14034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 7.0435 2.9004 2.7133 2.7133 2.0851 2.0851 1.1602 1.1602 1.2690 0.8656 0.8656 0.9481 0.9481 1.0036 1.0036 0.8939 0.7543 0.7543 0.7402 0.7402 0.7533 0.4809 0.4466 0.2530 0.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37456.32382281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34904437 PAW double counting = 34812.67690330 -34143.16428242 entropy T*S EENTRO = -0.02430283 eigenvalues EBANDS = -2609.84798953 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42235927 eV energy without entropy = -444.39805645 energy(sigma->0) = -444.41425833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1306801E-04 (-0.2061303E-06) number of electron 325.9999982 magnetization augmentation part 9.1826357 magnetization Broyden mixing: rms(total) = 0.30590E-03 rms(broyden)= 0.29344E-03 rms(prec ) = 0.31824E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 7.3790 3.0682 2.4467 2.4467 2.3953 1.7755 1.7755 1.1877 1.1877 1.1050 1.1050 0.8646 0.8646 0.9041 0.9041 0.9081 0.9081 0.7553 0.7553 0.7451 0.7451 0.7561 0.4809 0.4466 0.2530 0.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37456.29524354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34906448 PAW double counting = 34812.83653593 -34143.32392094 entropy T*S EENTRO = -0.02406779 eigenvalues EBANDS = -2609.87683113 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42237234 eV energy without entropy = -444.39830455 energy(sigma->0) = -444.41434974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7683968E-05 (-0.6753849E-07) number of electron 325.9999982 magnetization augmentation part 9.1826357 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22780.03021643 -Hartree energ DENC = -37456.28954540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34949256 PAW double counting = 34813.23626898 -34143.72390666 entropy T*S EENTRO = -0.02403048 eigenvalues EBANDS = -2609.88274966 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42238002 eV energy without entropy = -444.39834954 energy(sigma->0) = -444.41436986 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 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0.853E+00 0.465E+01 -.969E-05 0.133E-05 0.367E-04 0.110E+02 -.560E+02 -.765E+01 -.104E+02 0.514E+02 0.648E+01 -.852E+00 0.608E+01 0.143E+01 0.250E-04 0.110E-02 -.264E-04 0.226E+02 -.475E+03 -.346E+02 -.259E+02 0.485E+03 0.377E+02 0.363E+01 -.994E+01 -.347E+01 -.275E-05 0.367E-02 -.420E-03 -.216E+03 -.754E+03 -.756E+02 0.259E+03 0.768E+03 0.688E+02 -.430E+02 -.142E+02 0.674E+01 -.593E-03 0.319E-02 -.149E-02 -.412E+01 -.758E+03 0.353E+03 0.114E+02 0.776E+03 -.398E+03 -.727E+01 -.186E+02 0.453E+02 0.696E-03 0.258E-02 0.165E-02 0.517E+02 -.781E+03 -.335E+03 -.628E+02 0.797E+03 0.379E+03 0.110E+02 -.166E+02 -.443E+02 -.295E-03 0.291E-02 -.174E-02 0.197E+03 -.744E+03 0.387E+02 -.238E+03 0.756E+03 -.303E+02 0.404E+02 -.114E+02 -.825E+01 0.369E-03 0.306E-02 0.223E-03 0.893E+02 -.855E+03 -.123E+03 -.941E+02 0.899E+03 0.131E+03 0.438E+01 -.443E+02 -.758E+01 0.665E-03 -.793E-03 -.116E-02 -.175E+03 -.834E+03 0.226E+03 0.178E+03 0.842E+03 -.230E+03 -.372E+01 -.911E+01 0.443E+01 -.117E-02 0.235E-02 0.214E-02 ----------------------------------------------------------------------------------------------- -.741E+02 0.477E+02 0.202E+02 0.853E-13 -.909E-12 -.171E-12 0.741E+02 -.477E+02 -.203E+02 -.310E-03 0.249E-01 -.103E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50136 7.77988 0.68288 -0.003862 0.007429 0.007265 6.50309 9.75743 4.82125 -0.001523 -0.008089 -0.000530 0.75402 7.77657 2.09350 -0.004597 0.006112 -0.003548 0.75419 9.70805 3.44675 -0.010615 -0.012784 -0.005760 6.56089 13.70325 4.73390 -0.022178 -0.014664 -0.021210 0.78993 13.60924 3.32781 0.037215 0.013065 0.039532 6.51336 11.62051 0.69876 -0.009436 -0.015180 0.000008 6.47682 5.80701 4.79208 0.002248 -0.001053 -0.000711 0.76082 11.60942 2.08782 0.020619 0.000293 0.012469 0.72862 5.78817 3.40278 0.000595 0.003450 -0.000681 2.58224 16.66995 5.65419 0.033232 0.003365 -0.227668 6.50508 7.79282 6.11819 -0.000229 0.002854 -0.003193 6.50828 9.72120 10.17582 -0.004445 -0.032598 0.002165 0.75857 7.80675 7.51883 -0.005364 -0.012733 -0.013984 0.76126 9.78633 8.80199 0.000797 -0.010893 0.009792 6.52006 13.62073 10.28618 -0.002718 0.025470 -0.034162 0.77801 13.71835 8.93376 0.019016 -0.060045 0.003556 6.51348 11.75231 6.09866 -0.000172 -0.000807 0.009006 6.47629 5.78628 10.21536 0.000596 0.014129 0.005031 0.75877 11.78103 7.51412 -0.001499 0.035136 0.029256 0.72989 5.81012 8.82948 -0.000973 -0.008172 0.007329 2.66904 7.77542 0.68289 0.004346 0.007154 0.010628 2.67283 9.75904 4.81675 -0.000127 -0.006014 -0.018334 4.58464 7.77895 2.09365 0.004348 0.008606 -0.004297 4.59022 9.71244 3.44497 0.012160 -0.019314 -0.004878 2.71094 13.67387 4.70390 0.021831 -0.009940 0.001771 4.64808 13.63110 3.34350 -0.045043 0.025551 0.039228 2.68701 11.60095 0.72433 0.005307 0.015390 -0.028197 2.64488 5.80564 4.79039 0.003680 -0.008498 -0.005480 4.61085 11.62200 2.09734 -0.019676 0.012712 0.037037 4.56080 5.78967 3.40298 0.006160 0.009940 -0.003254 2.67145 7.79400 6.11353 0.000929 -0.007659 0.008306 2.67542 9.71541 10.17954 0.008632 -0.004214 0.009965 4.58675 7.79849 7.51514 0.006553 -0.001353 -0.004358 4.59122 9.77195 8.80318 -0.000235 -0.003830 0.012490 2.68458 13.59303 10.31759 -0.003506 0.031325 -0.030848 4.58375 13.67863 8.92717 -0.037609 0.053917 -0.038889 2.67411 11.74516 6.10513 0.003563 0.050718 -0.009418 2.64436 5.78455 10.21654 0.003121 -0.000336 0.002936 4.59431 11.75764 7.50541 0.009147 0.040034 0.016222 4.55981 5.80598 8.82945 0.003805 -0.006621 0.005704 4.62895 16.71609 8.00462 0.119110 -0.018428 -0.140899 2.70746 15.03260 5.63551 0.039072 -0.046857 -0.045108 0.85040 14.93512 2.29544 -0.001543 -0.014904 0.015765 2.56022 4.50817 5.86495 0.000319 0.002489 0.006358 0.64221 4.48005 2.34074 0.004344 0.003350 0.000748 2.78013 14.91314 0.51509 0.015845 -0.012165 -0.009016 0.95390 15.16267 8.15454 0.090401 -0.042307 0.015946 2.55898 4.47986 0.44517 0.002364 -0.001537 -0.000084 0.64476 4.52201 7.74383 0.000428 0.001910 -0.003772 6.54666 15.03366 5.71326 -0.013069 0.007640 0.003877 4.70799 14.94157 2.29462 0.017470 -0.016622 0.012623 6.39081 4.51022 5.86742 0.003170 0.001213 0.003372 4.47602 4.48188 2.34037 0.003324 0.007360 0.001795 6.60361 14.94204 0.48523 0.001035 -0.001509 -0.005787 4.54994 15.07587 8.05182 -0.046116 0.020501 -0.045008 6.39099 4.48133 0.44408 0.004827 0.010162 -0.003718 4.47578 4.51619 7.74581 0.001144 0.000840 -0.002813 0.08647 15.03064 1.64093 -0.013510 0.021532 -0.004718 7.15139 4.42386 6.51898 0.001986 -0.001916 -0.000599 1.40080 4.38796 1.68929 0.001274 -0.000301 0.003345 2.00915 15.04107 1.15358 -0.003175 -0.000415 0.009342 0.20832 15.76580 7.98180 -0.144704 0.076545 -0.010473 7.14941 4.39025 1.09614 -0.000957 0.000398 -0.003974 1.40634 4.43006 7.09418 0.002440 0.001546 0.002076 7.19056 15.76715 5.61341 -0.028571 -0.000912 -0.026556 3.93190 15.04507 1.65394 -0.000239 0.001060 0.015637 3.32059 4.41808 6.51594 0.001931 0.004589 -0.001139 5.23420 4.39146 1.68806 -0.001385 -0.001787 0.004315 5.83686 15.04918 1.13619 -0.006525 0.018398 0.017095 3.31764 4.38995 1.09696 -0.000323 -0.001538 -0.003131 5.23699 4.42739 7.09510 0.001614 -0.000770 0.003334 3.32602 18.90184 7.10152 -0.206921 1.498137 0.260014 3.60813 17.36362 6.80585 0.324177 0.166608 -0.341282 6.17072 17.08573 7.79905 0.167417 0.028236 -0.031561 2.78848 17.19219 4.17379 0.040483 -0.012868 -0.220763 4.27000 17.21941 9.47311 -0.101611 0.096611 -0.038911 1.01130 16.93444 5.93609 0.046195 0.109747 0.078707 3.19437 19.86725 7.31591 -0.432224 -0.540783 0.494977 4.50157 18.79238 5.63493 0.076410 -1.485109 0.179692 ----------------------------------------------------------------------------------- total drift: -0.008562 0.030153 -0.035494 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4223800236 eV energy without entropy= -444.3983495408 energy(sigma->0) = -444.41436986 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.710 3 0.725 0.924 0.057 1.705 4 0.723 0.931 0.062 1.717 5 0.705 0.923 0.165 1.794 6 0.710 0.926 0.152 1.788 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.940 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.626 0.951 0.483 2.059 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.716 14 0.725 0.924 0.057 1.706 15 0.724 0.922 0.060 1.706 16 0.711 0.926 0.152 1.788 17 0.705 0.923 0.166 1.794 18 0.726 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 0.925 0.061 1.710 24 0.725 0.923 0.056 1.704 25 0.723 0.931 0.062 1.716 26 0.705 0.915 0.167 1.787 27 0.711 0.920 0.152 1.783 28 0.726 0.941 0.060 1.727 29 0.706 0.915 0.148 1.770 30 0.726 0.938 0.059 1.723 31 0.706 0.916 0.149 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.707 36 0.710 0.928 0.153 1.791 37 0.704 0.915 0.166 1.785 38 0.725 0.920 0.056 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.624 0.949 0.484 2.057 43 1.238 2.969 0.005 4.212 44 1.247 2.935 0.009 4.192 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 2.945 0.010 4.200 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.944 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 2.932 0.009 4.188 55 1.247 2.935 0.009 4.191 56 1.237 2.968 0.005 4.209 57 1.247 2.932 0.009 4.188 58 1.247 2.933 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 0.154 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.129 0.006 0.000 0.135 74 0.999 2.079 0.007 3.084 75 1.473 3.755 0.005 5.233 76 1.475 3.752 0.006 5.233 77 1.475 3.749 0.006 5.229 78 1.472 3.755 0.005 5.232 79 1.471 3.739 0.006 5.216 80 1.498 3.570 0.001 5.070 -------------------------------------------------- tot 61.82 110.36 5.01 177.19 total amount of memory used by VASP MPI-rank0 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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): 800.269 User time (sec): 798.385 System time (sec): 1.884 Elapsed time (sec): 800.334 Maximum memory used (kb): 1586528. Average memory used (kb): N/A Minor page faults: 182423 Major page faults: 0 Voluntary context switches: 8569