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 22:17:10 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 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 0.332 0.657 0.528- 76 1.60 78 1.62 43 1.64 74 1.68 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.37 16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36 17 0.102 0.542 0.825- 48 1.66 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 0.693- 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 2.36 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 0.445- 32 2.35 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.384 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 2.37 38 2.38 27 0.607 0.538 0.309- 52 1.68 5 2.36 30 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 2.36 10 2.37 32 2.39 30 0.602 0.459 0.193- 25 2.34 7 2.36 28 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 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 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 0.812- 34 2.36 13 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 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.599 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68 43 0.354 0.593 0.523- 11 1.64 26 1.65 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.01 36 1.68 48 0.126 0.599 0.754- 63 0.97 17 1.66 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 0.594 0.744- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.028 0.622 0.736- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.184 0.175 0.655- 50 1.01 66 0.938 0.622 0.518- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.438 0.726 0.651- 74 1.07 74 0.449 0.684 0.644- 73 1.07 11 1.68 42 1.68 75 0.798 0.675 0.718- 42 1.61 76 0.365 0.680 0.393- 11 1.60 77 0.560 0.679 0.880- 42 1.60 78 0.125 0.668 0.546- 11 1.62 79 0.455 0.786 0.639- 80 0.582 0.766 0.513- LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.848474980 0.307212660 0.063049080 0.848894110 0.385270320 0.444888910 0.098452100 0.307094820 0.193148140 0.098642880 0.383353460 0.318107990 0.856098850 0.540944130 0.436790110 0.103316650 0.537497650 0.307451450 0.850652700 0.458958690 0.064550810 0.845216930 0.229348320 0.442137270 0.099493340 0.458481990 0.193087020 0.095107460 0.228597420 0.314036390 0.332225270 0.657290170 0.528429060 0.848942290 0.307720800 0.564639740 0.849456870 0.383920520 0.939045710 0.099084290 0.308365720 0.693861990 0.099423600 0.386609950 0.812225840 0.850952480 0.537826980 0.949057840 0.102142790 0.541573840 0.824761190 0.850078470 0.463964570 0.562936140 0.845161300 0.228512150 0.942566140 0.099121010 0.465331340 0.693369220 0.095292340 0.229468190 0.814789090 0.348305370 0.307058460 0.063029560 0.348769800 0.385445630 0.444609260 0.598296180 0.307182390 0.193157720 0.599029250 0.383615410 0.317906890 0.353911440 0.539980990 0.434284620 0.606557730 0.538319290 0.308671950 0.350506960 0.458020880 0.067173390 0.345151640 0.229303630 0.442014780 0.601917940 0.459015530 0.193351150 0.595150360 0.228654940 0.314083280 0.348666040 0.307816490 0.564168720 0.349190960 0.383692780 0.939364800 0.598573250 0.307916710 0.693470470 0.599184830 0.385799200 0.812423430 0.350708920 0.536508870 0.952332620 0.598452700 0.539369750 0.824546960 0.348852740 0.463812960 0.563324570 0.345156540 0.228458700 0.942658900 0.599344100 0.464078860 0.692540150 0.595082020 0.229277270 0.814738480 0.596959240 0.658962080 0.743257290 0.353548260 0.592942270 0.522821510 0.110963120 0.589768900 0.211894820 0.334243160 0.178001590 0.541097590 0.083934110 0.176895170 0.216058620 0.362942000 0.588785830 0.047457950 0.125536180 0.598959440 0.753605220 0.334080980 0.176905320 0.041024770 0.084290040 0.178573320 0.714573420 0.854018150 0.593512060 0.527348280 0.614376680 0.590168840 0.212022660 0.834063240 0.178088200 0.541327080 0.584225350 0.176990660 0.215988100 0.861773890 0.589998440 0.044851960 0.593854600 0.594315380 0.743586310 0.834106530 0.176946470 0.040935510 0.584206490 0.178301710 0.714774390 0.011240970 0.593345820 0.151334300 0.933251360 0.174776380 0.601509650 0.182826460 0.173352350 0.155849750 0.262321030 0.593861560 0.106417640 0.027704590 0.622034910 0.736165700 0.933012810 0.173444670 0.101170870 0.183573400 0.175027740 0.654526340 0.938498690 0.622231120 0.518362280 0.513088120 0.594020540 0.152757430 0.433376860 0.174521950 0.601249660 0.683104730 0.173516310 0.155725100 0.761523350 0.594244450 0.104809860 0.432974990 0.173443450 0.101267880 0.683444440 0.174909900 0.654628110 0.438122240 0.725823190 0.650729180 0.449284210 0.683736400 0.644081260 0.797704180 0.674871690 0.718286030 0.365295210 0.679941540 0.393059450 0.560258830 0.679378470 0.880356500 0.124891690 0.667750090 0.546266970 0.454778850 0.785810900 0.639298450 0.581604050 0.765602800 0.512992670 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) 0.84847498 0.30721266 0.06304908 0.84889411 0.38527032 0.44488891 0.09845210 0.30709482 0.19314814 0.09864288 0.38335346 0.31810799 0.85609885 0.54094413 0.43679011 0.10331665 0.53749765 0.30745145 0.85065270 0.45895869 0.06455081 0.84521693 0.22934832 0.44213727 0.09949334 0.45848199 0.19308702 0.09510746 0.22859742 0.31403639 0.33222527 0.65729017 0.52842906 0.84894229 0.30772080 0.56463974 0.84945687 0.38392052 0.93904571 0.09908429 0.30836572 0.69386199 0.09942360 0.38660995 0.81222584 0.85095248 0.53782698 0.94905784 0.10214279 0.54157384 0.82476119 0.85007847 0.46396457 0.56293614 0.84516130 0.22851215 0.94256614 0.09912101 0.46533134 0.69336922 0.09529234 0.22946819 0.81478909 0.34830537 0.30705846 0.06302956 0.34876980 0.38544563 0.44460926 0.59829618 0.30718239 0.19315772 0.59902925 0.38361541 0.31790689 0.35391144 0.53998099 0.43428462 0.60655773 0.53831929 0.30867195 0.35050696 0.45802088 0.06717339 0.34515164 0.22930363 0.44201478 0.60191794 0.45901553 0.19335115 0.59515036 0.22865494 0.31408328 0.34866604 0.30781649 0.56416872 0.34919096 0.38369278 0.93936480 0.59857325 0.30791671 0.69347047 0.59918483 0.38579920 0.81242343 0.35070892 0.53650887 0.95233262 0.59845270 0.53936975 0.82454696 0.34885274 0.46381296 0.56332457 0.34515654 0.22845870 0.94265890 0.59934410 0.46407886 0.69254015 0.59508202 0.22927727 0.81473848 0.59695924 0.65896208 0.74325729 0.35354826 0.59294227 0.52282151 0.11096312 0.58976890 0.21189482 0.33424316 0.17800159 0.54109759 0.08393411 0.17689517 0.21605862 0.36294200 0.58878583 0.04745795 0.12553618 0.59895944 0.75360522 0.33408098 0.17690532 0.04102477 0.08429004 0.17857332 0.71457342 0.85401815 0.59351206 0.52734828 0.61437668 0.59016884 0.21202266 0.83406324 0.17808820 0.54132708 0.58422535 0.17699066 0.21598810 0.86177389 0.58999844 0.04485196 0.59385460 0.59431538 0.74358631 0.83410653 0.17694647 0.04093551 0.58420649 0.17830171 0.71477439 0.01124097 0.59334582 0.15133430 0.93325136 0.17477638 0.60150965 0.18282646 0.17335235 0.15584975 0.26232103 0.59386156 0.10641764 0.02770459 0.62203491 0.73616570 0.93301281 0.17344467 0.10117087 0.18357340 0.17502774 0.65452634 0.93849869 0.62223112 0.51836228 0.51308812 0.59402054 0.15275743 0.43337686 0.17452195 0.60124966 0.68310473 0.17351631 0.15572510 0.76152335 0.59424445 0.10480986 0.43297499 0.17344345 0.10126788 0.68344444 0.17490990 0.65462811 0.43812224 0.72582319 0.65072918 0.44928421 0.68373640 0.64408126 0.79770418 0.67487169 0.71828603 0.36529521 0.67994154 0.39305945 0.56025883 0.67937847 0.88035650 0.12489169 0.66775009 0.54626697 0.45477885 0.78581090 0.63929845 0.58160405 0.76560280 0.51299267 position of ions in cartesian coordinates (Angst): 6.50194862 7.78052927 0.68327927 6.50516045 9.75743318 4.82137679 0.75444829 7.77754483 2.09319661 0.75591025 9.70888640 3.44741900 6.56037110 13.70005923 4.73360799 0.79172582 13.61277298 3.33193130 6.51863671 11.62367957 0.69955391 6.47698186 5.80852142 4.79155655 0.76242741 11.61160658 2.09253424 0.72881798 5.78950398 3.40329401 2.54587547 16.64666230 5.72672311 6.50552966 7.79339852 6.11914767 6.50947294 9.72324787 10.17668251 0.75929282 7.80973190 7.51956279 0.76189299 9.79136092 8.80230261 6.52093395 13.62111366 10.28518657 0.78273041 13.71600739 8.93815145 6.51423632 11.75045949 6.10068531 6.47655556 5.78734441 10.21483433 0.75957421 11.78507458 7.51422251 0.73023473 5.81155727 8.83008121 2.66909888 7.77662397 0.68306773 2.67265785 9.76187311 4.81834615 4.58480346 7.77976265 2.09330043 4.59042105 9.71552060 3.44523962 2.71205876 13.67566655 4.70645534 4.64811254 13.63358200 3.34515818 2.68596989 11.59992841 0.72797549 2.64493153 5.80738959 4.79022909 4.61255737 11.62511912 2.09539668 4.56069672 5.79096074 3.40380217 2.67186273 7.79582199 6.11404310 2.67588525 9.71748008 10.18014057 4.58692667 7.79836018 7.51531979 4.59161327 9.77082770 8.80444394 2.68751752 13.58773094 10.32067621 4.58600289 13.66018616 8.93582979 2.67329343 11.74661979 6.10489483 2.64496908 5.78599073 10.21583959 4.59283377 11.75335402 7.50523767 4.56017303 5.80672200 8.82953274 4.57455835 16.68900543 8.05487250 2.70927567 15.01697452 5.66595264 0.85032148 14.93660512 2.29635926 2.56133876 4.50810387 5.86401527 0.64319548 4.48008245 2.34148344 2.78126084 14.91170769 0.51431414 0.96199630 15.16936657 8.16701571 2.56009596 4.48033952 0.44459610 0.64592301 4.52258362 7.74401794 6.54442649 15.03140513 5.71501042 4.70802994 14.94673408 2.29774469 6.39151001 4.51029737 5.86650231 4.47697728 4.48250085 2.34071920 6.60385950 14.94241849 0.48607235 4.55076719 15.05175018 8.05843817 6.39184175 4.48138169 0.44362877 4.47683275 4.51570477 7.74619591 0.08614068 15.02719491 1.64004916 7.15159850 4.42642156 6.51871647 1.40101745 4.39035629 1.68898426 2.01019228 15.04025664 1.15327563 0.21230304 15.75378054 7.97801909 7.14977046 4.39269440 1.09641502 1.40674132 4.43278755 7.09327212 7.19180931 15.75874979 5.61762680 3.93184557 15.04428300 1.65547199 3.32101022 4.41997781 6.51589889 5.23469986 4.39450877 1.68763340 5.83562958 15.04995379 1.13585170 3.31793065 4.39266350 1.09746635 5.23730309 4.42980311 7.09437503 3.35737454 18.38234327 7.05212131 3.44290983 17.31644481 6.98007608 6.11288690 17.09193540 7.78425246 2.79929372 17.22033543 4.25968746 4.29331944 17.20607501 9.54065228 0.95705751 16.91157233 5.92003718 3.48501581 19.90160402 6.92824352 4.45689000 19.38980963 5.55943494 -------------------------------------------------------------------------------------------------------- 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 810226. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9211. 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 2358 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 : 1696 total energy-change (2. order) : 0.2097877E+04 (-0.1159941E+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 = 22458.97143989 -Hartree energ DENC = -36642.42745016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.71620036 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00993533 eigenvalues EBANDS = -528.48002093 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.87745738 eV energy without entropy = 2097.86752205 energy(sigma->0) = 2097.87414560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2236624E+04 (-0.2145907E+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 = 22458.97143989 -Hartree energ DENC = -36642.42745016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.71620036 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00410534 eigenvalues EBANDS = -2765.09778389 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.74613558 eV energy without entropy = -138.75024092 energy(sigma->0) = -138.74750403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3249095E+03 (-0.3191591E+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 = 22458.97143989 -Hartree energ DENC = -36642.42745016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.71620036 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03134122 eigenvalues EBANDS = -3089.97187515 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.65567339 eV energy without entropy = -463.62433217 energy(sigma->0) = -463.64522632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1316099E+02 (-0.1311590E+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 = 22458.97143989 -Hartree energ DENC = -36642.42745016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.71620036 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02958316 eigenvalues EBANDS = -3103.13462286 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.81666305 eV energy without entropy = -476.78707989 energy(sigma->0) = -476.80680199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4497241E+00 (-0.4495188E+00) number of electron 325.9999963 magnetization augmentation part 12.3302331 magnetization Broyden mixing: rms(total) = 0.43247E+01 rms(broyden)= 0.43216E+01 rms(prec ) = 0.45273E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -36642.42745016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.71620036 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02954928 eigenvalues EBANDS = -3103.58438080 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.26638710 eV energy without entropy = -477.23683782 energy(sigma->0) = -477.25653734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2357540E+02 (-0.1481822E+02) number of electron 325.9999960 magnetization augmentation part 7.8942077 magnetization Broyden mixing: rms(total) = 0.41909E+01 rms(broyden)= 0.41888E+01 rms(prec ) = 0.45965E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5259 0.5259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37033.12054956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.86183336 PAW double counting = 19950.62520628 -19282.14914886 entropy T*S EENTRO = 0.01882855 eigenvalues EBANDS = -2709.78047043 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.69098657 eV energy without entropy = -453.70981511 energy(sigma->0) = -453.69726275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.5543277E-01 (-0.8318308E+01) number of electron 325.9999989 magnetization augmentation part 9.6053291 magnetization Broyden mixing: rms(total) = 0.21876E+01 rms(broyden)= 0.21846E+01 rms(prec ) = 0.23248E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7575 1.1579 0.3570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37067.31757562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.41549365 PAW double counting = 23465.11806633 -22794.72547385 entropy T*S EENTRO = -0.02063130 eigenvalues EBANDS = -2675.95874711 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.63555380 eV energy without entropy = -453.61492250 energy(sigma->0) = -453.62867670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6588170E+01 (-0.9857742E+00) number of electron 325.9999988 magnetization augmentation part 9.6424756 magnetization Broyden mixing: rms(total) = 0.13617E+01 rms(broyden)= 0.13616E+01 rms(prec ) = 0.14969E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1113 0.3977 0.9501 1.9862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37115.61997560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.23767916 PAW double counting = 29010.11130109 -28340.67635572 entropy T*S EENTRO = -0.01657879 eigenvalues EBANDS = -2624.93676786 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.04738362 eV energy without entropy = -447.03080483 energy(sigma->0) = -447.04185736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.1259468E+00 (-0.2362614E+01) number of electron 325.9999982 magnetization augmentation part 8.8367010 magnetization Broyden mixing: rms(total) = 0.11841E+01 rms(broyden)= 0.11739E+01 rms(prec ) = 0.12339E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8863 1.9649 0.9655 0.3847 0.2300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37141.90197826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.54273314 PAW double counting = 34801.48234206 -34133.16458311 entropy T*S EENTRO = 0.05006484 eigenvalues EBANDS = -2604.03522319 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.17333043 eV energy without entropy = -447.22339526 energy(sigma->0) = -447.19001870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8075436E+00 (-0.3419478E+00) number of electron 325.9999990 magnetization augmentation part 8.7941309 magnetization Broyden mixing: rms(total) = 0.10927E+01 rms(broyden)= 0.10921E+01 rms(prec ) = 0.11507E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8603 1.8808 0.9674 0.3974 0.5279 0.5279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37142.69938310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.56151573 PAW double counting = 34882.61609532 -34214.04258791 entropy T*S EENTRO = 0.02733308 eigenvalues EBANDS = -2602.68207408 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.36578686 eV energy without entropy = -446.39311995 energy(sigma->0) = -446.37489789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.8887115E+00 (-0.6114205E-01) number of electron 325.9999981 magnetization augmentation part 8.8611555 magnetization Broyden mixing: rms(total) = 0.91288E+00 rms(broyden)= 0.91257E+00 rms(prec ) = 0.96707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9803 1.3637 1.3637 1.4428 0.8845 0.4305 0.3967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37141.63306266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.18775906 PAW double counting = 34421.51417727 -33752.56540349 entropy T*S EENTRO = 0.00597671 eigenvalues EBANDS = -2602.83983638 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47707540 eV energy without entropy = -445.48305211 energy(sigma->0) = -445.47906763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.1727546E-01 (-0.8860203E+00) number of electron 325.9999987 magnetization augmentation part 9.6803461 magnetization Broyden mixing: rms(total) = 0.11761E+01 rms(broyden)= 0.11655E+01 rms(prec ) = 0.12927E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9596 2.2546 0.8715 0.8715 0.9739 0.9739 0.3858 0.3858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37148.70981336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.27770707 PAW double counting = 33333.75254845 -32663.95906671 entropy T*S EENTRO = -0.00874763 eigenvalues EBANDS = -2595.70029277 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49435086 eV energy without entropy = -445.48560323 energy(sigma->0) = -445.49143498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.1126381E+01 (-0.1335862E+00) number of electron 325.9999995 magnetization augmentation part 8.9599195 magnetization Broyden mixing: rms(total) = 0.55401E+00 rms(broyden)= 0.53756E+00 rms(prec ) = 0.58611E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8856 2.3450 0.9950 0.9950 0.8035 0.8035 0.4165 0.4165 0.3103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37150.19978297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91587657 PAW double counting = 34629.13724592 -33959.67604888 entropy T*S EENTRO = 0.02046710 eigenvalues EBANDS = -2594.41904147 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36796964 eV energy without entropy = -444.38843674 energy(sigma->0) = -444.37479201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.1724705E+00 (-0.3934945E-01) number of electron 325.9999992 magnetization augmentation part 9.0819052 magnetization Broyden mixing: rms(total) = 0.20138E+00 rms(broyden)= 0.20115E+00 rms(prec ) = 0.21556E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9235 2.3282 1.2521 1.2521 0.9650 0.6184 0.6184 0.5268 0.3751 0.3751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37153.99996184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91179787 PAW double counting = 34617.97039411 -33948.47151712 entropy T*S EENTRO = -0.02385793 eigenvalues EBANDS = -2590.43566838 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19549919 eV energy without entropy = -444.17164126 energy(sigma->0) = -444.18754655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.7898993E-02 (-0.6387314E-02) number of electron 325.9999990 magnetization augmentation part 9.1466917 magnetization Broyden mixing: rms(total) = 0.98617E-01 rms(broyden)= 0.97574E-01 rms(prec ) = 0.10070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0079 2.4579 1.4747 1.4747 1.0340 1.0340 0.6748 0.6748 0.5095 0.3722 0.3722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37156.87729402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.92800716 PAW double counting = 34643.47087617 -33973.91378323 entropy T*S EENTRO = -0.02722397 eigenvalues EBANDS = -2587.62149640 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18760020 eV energy without entropy = -444.16037623 energy(sigma->0) = -444.17852554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.3611141E-01 (-0.3696768E-02) number of electron 325.9999990 magnetization augmentation part 9.2388227 magnetization Broyden mixing: rms(total) = 0.19270E+00 rms(broyden)= 0.19110E+00 rms(prec ) = 0.21232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0307 2.3950 2.0522 1.1974 1.1974 1.0825 0.9552 0.6167 0.6167 0.4852 0.3696 0.3696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37162.26365286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09215996 PAW double counting = 34756.05006593 -34086.45760324 entropy T*S EENTRO = -0.05981193 eigenvalues EBANDS = -2582.43818356 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22371161 eV energy without entropy = -444.16389968 energy(sigma->0) = -444.20377430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.1289013E-01 (-0.1120824E-02) number of electron 325.9999990 magnetization augmentation part 9.1634544 magnetization Broyden mixing: rms(total) = 0.48026E-01 rms(broyden)= 0.46376E-01 rms(prec ) = 0.49740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0295 2.3519 1.7418 1.7418 1.1421 1.1421 0.8768 0.8768 0.6263 0.6263 0.4881 0.3700 0.3700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37163.29406725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16985260 PAW double counting = 34786.34067070 -34116.74815032 entropy T*S EENTRO = -0.03608490 eigenvalues EBANDS = -2581.49635641 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21082148 eV energy without entropy = -444.17473659 energy(sigma->0) = -444.19879318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.7032241E-02 (-0.3662957E-03) number of electron 325.9999990 magnetization augmentation part 9.1779031 magnetization Broyden mixing: rms(total) = 0.61539E-01 rms(broyden)= 0.61524E-01 rms(prec ) = 0.67934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0916 2.4219 2.4219 1.6951 1.2453 1.2453 0.9487 0.9487 0.6315 0.6315 0.7784 0.4824 0.3697 0.3697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37164.08692672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18485814 PAW double counting = 34793.57337446 -34123.97951908 entropy T*S EENTRO = -0.04111348 eigenvalues EBANDS = -2580.72184115 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21785372 eV energy without entropy = -444.17674024 energy(sigma->0) = -444.20414923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.4437742E-03 (-0.4097778E-03) number of electron 325.9999991 magnetization augmentation part 9.1504495 magnetization Broyden mixing: rms(total) = 0.13095E-01 rms(broyden)= 0.11652E-01 rms(prec ) = 0.12727E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0933 2.8338 1.9343 1.9343 1.1906 1.1906 1.2072 1.0888 0.6316 0.6316 0.7220 0.7220 0.4800 0.3697 0.3697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37165.49788334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24614443 PAW double counting = 34816.51753458 -34146.93831190 entropy T*S EENTRO = -0.03099231 eigenvalues EBANDS = -2579.36721551 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21740995 eV energy without entropy = -444.18641764 energy(sigma->0) = -444.20707918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.2464588E-02 (-0.1086316E-03) number of electron 325.9999991 magnetization augmentation part 9.1437070 magnetization Broyden mixing: rms(total) = 0.21554E-01 rms(broyden)= 0.21381E-01 rms(prec ) = 0.23529E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0891 2.9212 2.1796 1.2689 1.2689 1.4088 1.1628 1.1628 0.9161 0.9161 0.6280 0.6280 0.6525 0.4828 0.3697 0.3697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37166.07099180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27167873 PAW double counting = 34833.97523841 -34164.40400777 entropy T*S EENTRO = -0.02853552 eigenvalues EBANDS = -2578.81657068 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21987454 eV energy without entropy = -444.19133902 energy(sigma->0) = -444.21036270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.4501636E-03 (-0.4933488E-04) number of electron 325.9999991 magnetization augmentation part 9.1578660 magnetization Broyden mixing: rms(total) = 0.13368E-01 rms(broyden)= 0.13082E-01 rms(prec ) = 0.14878E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1014 2.8755 2.0818 2.0818 1.3259 1.3259 1.0832 1.0832 0.9045 0.9045 0.6292 0.6292 0.7381 0.7381 0.4824 0.3697 0.3697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37166.50576506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27267497 PAW double counting = 34831.40446094 -34161.83422855 entropy T*S EENTRO = -0.03376192 eigenvalues EBANDS = -2578.37701919 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22032470 eV energy without entropy = -444.18656278 energy(sigma->0) = -444.20907073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.7684382E-03 (-0.1334452E-04) number of electron 325.9999991 magnetization augmentation part 9.1513993 magnetization Broyden mixing: rms(total) = 0.39394E-02 rms(broyden)= 0.38089E-02 rms(prec ) = 0.47946E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2258 3.8269 2.5575 2.5575 1.2183 1.2183 1.2388 1.2388 1.2635 0.6297 0.6297 0.8973 0.8973 0.7213 0.7213 0.3697 0.3697 0.4830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37166.77597622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27986626 PAW double counting = 34836.43726149 -34166.87387836 entropy T*S EENTRO = -0.03129614 eigenvalues EBANDS = -2578.11038425 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22109314 eV energy without entropy = -444.18979700 energy(sigma->0) = -444.21066109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.2449580E-02 (-0.6748463E-04) number of electron 325.9999991 magnetization augmentation part 9.1545113 magnetization Broyden mixing: rms(total) = 0.78802E-02 rms(broyden)= 0.78477E-02 rms(prec ) = 0.87333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1878 3.7853 2.7820 2.2059 1.4910 1.2436 1.2436 1.1779 1.1779 0.6295 0.6295 0.8724 0.8724 0.7510 0.7510 0.3697 0.3697 0.4832 0.5452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37168.10456493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30042929 PAW double counting = 34841.60180530 -34172.04899722 entropy T*S EENTRO = -0.03247087 eigenvalues EBANDS = -2576.79305839 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22354272 eV energy without entropy = -444.19107185 energy(sigma->0) = -444.21271910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.5044499E-04 (-0.1095831E-04) number of electron 325.9999991 magnetization augmentation part 9.1551955 magnetization Broyden mixing: rms(total) = 0.73386E-02 rms(broyden)= 0.73379E-02 rms(prec ) = 0.81135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1832 4.1387 2.7306 2.2850 1.3207 1.3207 1.3314 1.0138 1.0138 1.0644 0.6291 0.6291 0.8305 0.8305 0.8337 0.3697 0.3697 0.4830 0.6430 0.6430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37168.13762028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29668740 PAW double counting = 34839.30397716 -34169.74987640 entropy T*S EENTRO = -0.03243008 eigenvalues EBANDS = -2576.75764504 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22359316 eV energy without entropy = -444.19116308 energy(sigma->0) = -444.21278314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1520 total energy-change (2. order) :-0.2297095E-03 (-0.3485866E-05) number of electron 325.9999991 magnetization augmentation part 9.1506963 magnetization Broyden mixing: rms(total) = 0.39580E-02 rms(broyden)= 0.38253E-02 rms(prec ) = 0.42656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2537 4.9228 2.7953 2.0579 2.0579 1.3200 1.3200 1.0735 1.0735 1.0610 1.0610 0.6296 0.6296 0.8927 0.8927 0.3697 0.3697 0.4830 0.7431 0.6607 0.6607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37168.30466492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30135001 PAW double counting = 34844.44310072 -34174.89030999 entropy T*S EENTRO = -0.03078198 eigenvalues EBANDS = -2576.59583082 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22382287 eV energy without entropy = -444.19304090 energy(sigma->0) = -444.21356221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.3087061E-03 (-0.6253723E-05) number of electron 325.9999991 magnetization augmentation part 9.1504751 magnetization Broyden mixing: rms(total) = 0.39869E-02 rms(broyden)= 0.39786E-02 rms(prec ) = 0.44123E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2706 5.2476 2.7612 2.1958 2.1958 1.3540 1.3540 1.0456 1.0456 1.1144 1.1144 0.6297 0.6297 0.9197 0.9197 0.3697 0.3697 0.4830 0.7809 0.7809 0.6859 0.6859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37168.43465538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29976512 PAW double counting = 34846.00930056 -34176.45489094 entropy T*S EENTRO = -0.03076172 eigenvalues EBANDS = -2576.46620332 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22413158 eV energy without entropy = -444.19336986 energy(sigma->0) = -444.21387767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1192 total energy-change (2. order) :-0.6002976E-04 (-0.1706649E-05) number of electron 325.9999991 magnetization augmentation part 9.1506387 magnetization Broyden mixing: rms(total) = 0.33822E-02 rms(broyden)= 0.33821E-02 rms(prec ) = 0.37363E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3131 5.8888 2.7229 2.4460 2.4460 1.2793 1.2793 1.3378 1.3378 1.0134 1.0134 0.6296 0.6296 0.8989 0.8989 0.8861 0.8861 0.3697 0.3697 0.4830 0.7132 0.6787 0.6787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37168.46620531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29826269 PAW double counting = 34845.28373294 -34175.72816666 entropy T*S EENTRO = -0.03088361 eigenvalues EBANDS = -2576.43424575 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22419161 eV energy without entropy = -444.19330800 energy(sigma->0) = -444.21389707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.4699584E-04 (-0.1086368E-05) number of electron 325.9999991 magnetization augmentation part 9.1519610 magnetization Broyden mixing: rms(total) = 0.90241E-03 rms(broyden)= 0.85580E-03 rms(prec ) = 0.91445E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3299 6.2641 2.9185 2.3063 2.3063 1.7935 1.3169 1.3169 1.0107 1.0107 1.0823 1.0823 1.0482 0.6296 0.6296 0.8823 0.8823 0.3697 0.3697 0.4830 0.7786 0.7786 0.6640 0.6640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37168.49553455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29620588 PAW double counting = 34844.02020377 -34174.46328415 entropy T*S EENTRO = -0.03135921 eigenvalues EBANDS = -2576.40378444 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22423861 eV energy without entropy = -444.19287940 energy(sigma->0) = -444.21378554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.3311388E-04 (-0.3707113E-06) number of electron 325.9999991 magnetization augmentation part 9.1524754 magnetization Broyden mixing: rms(total) = 0.93153E-03 rms(broyden)= 0.91475E-03 rms(prec ) = 0.99747E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3798 6.6929 2.6648 2.6648 2.3683 2.3683 1.3486 1.3486 1.2057 1.2057 1.0770 1.0770 0.6296 0.6296 1.0313 0.9121 0.9121 0.8523 0.8523 0.3697 0.3697 0.4830 0.6730 0.6730 0.7056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37168.51511556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29565708 PAW double counting = 34843.15060109 -34173.59350480 entropy T*S EENTRO = -0.03154377 eigenvalues EBANDS = -2576.38367986 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22427172 eV energy without entropy = -444.19272795 energy(sigma->0) = -444.21375713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.3189590E-04 (-0.2961549E-06) number of electron 325.9999991 magnetization augmentation part 9.1523775 magnetization Broyden mixing: rms(total) = 0.58743E-03 rms(broyden)= 0.58724E-03 rms(prec ) = 0.64744E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 6.9881 2.9646 2.8252 2.2838 2.2838 1.3519 1.3519 1.1993 1.1993 1.0328 1.0328 1.0929 1.0929 0.6296 0.6296 0.9188 0.9188 0.3697 0.3697 0.4830 0.7985 0.7985 0.7523 0.6719 0.6719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37168.54573350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29559749 PAW double counting = 34842.42158092 -34172.86423243 entropy T*S EENTRO = -0.03149694 eigenvalues EBANDS = -2576.35333325 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22430362 eV energy without entropy = -444.19280668 energy(sigma->0) = -444.21380464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1234599E-04 (-0.1259419E-06) number of electron 325.9999991 magnetization augmentation part 9.1525205 magnetization Broyden mixing: rms(total) = 0.71696E-03 rms(broyden)= 0.71654E-03 rms(prec ) = 0.80161E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 7.1006 3.3988 2.6077 2.2980 2.2980 1.4423 1.4423 1.1093 1.1093 1.1141 1.1141 1.2163 1.2163 0.6296 0.6296 0.3697 0.3697 0.8988 0.8988 0.8316 0.8316 0.4830 0.6717 0.6717 0.7389 0.7389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37168.54872831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29481580 PAW double counting = 34841.65350714 -34172.09571455 entropy T*S EENTRO = -0.03153871 eigenvalues EBANDS = -2576.34997144 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22431596 eV energy without entropy = -444.19277725 energy(sigma->0) = -444.21380306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.6437367E-05 (-0.1811731E-06) number of electron 325.9999991 magnetization augmentation part 9.1525205 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22458.97143989 -Hartree energ DENC = -37168.54796952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29444317 PAW double counting = 34841.29043613 -34171.73249676 entropy T*S EENTRO = -0.03144787 eigenvalues EBANDS = -2576.35060164 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22432240 eV energy without entropy = -444.19287452 energy(sigma->0) = -444.21383977 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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-.642E+01 0.117E+01 0.886E+01 0.141E-02 -.663E-03 -.154E-02 ----------------------------------------------------------------------------------------------- -.682E+02 0.863E+01 0.119E+02 0.114E-12 0.568E-12 0.341E-12 0.683E+02 -.857E+01 -.120E+02 -.520E-02 -.391E-01 0.523E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50195 7.78053 0.68328 -0.004506 0.014634 0.005851 6.50516 9.75743 4.82138 -0.015150 -0.013567 0.001205 0.75445 7.77754 2.09320 -0.003630 0.004926 -0.000116 0.75591 9.70889 3.44742 -0.015472 -0.017146 -0.005268 6.56037 13.70006 4.73361 -0.027885 0.027331 0.016920 0.79173 13.61277 3.33193 0.032683 -0.005498 0.043822 6.51864 11.62368 0.69955 -0.013048 -0.022049 0.003285 6.47698 5.80852 4.79156 -0.000188 0.002516 0.001649 0.76243 11.61161 2.09253 0.018517 -0.008162 0.014407 0.72882 5.78950 3.40329 0.001102 0.008574 -0.003078 2.54588 16.64666 5.72672 -0.044181 -0.076121 0.127233 6.50553 7.79340 6.11915 0.000969 0.005223 -0.002995 6.50947 9.72325 10.17668 -0.003645 -0.033984 0.008098 0.75929 7.80973 7.51956 -0.007608 -0.015470 -0.010798 0.76189 9.79136 8.80230 0.004467 -0.032296 0.012650 6.52093 13.62111 10.28519 0.016403 -0.021243 -0.006338 0.78273 13.71601 8.93815 0.017841 0.057788 -0.047675 6.51424 11.75046 6.10069 -0.008243 0.000251 -0.003107 6.47656 5.78734 10.21483 0.000657 0.019519 0.007968 0.75957 11.78507 7.51422 -0.005226 0.022149 0.031738 0.73023 5.81156 8.83008 0.000289 0.003630 0.000710 2.66910 7.77662 0.68307 0.006784 0.006015 0.007871 2.67266 9.76187 4.81835 0.013633 -0.025191 -0.024998 4.58480 7.77976 2.09330 0.005571 0.024872 0.002076 4.59042 9.71552 3.44524 0.016705 -0.019932 -0.005446 2.71206 13.67567 4.70646 0.030026 0.015953 0.028990 4.64811 13.63358 3.34516 -0.051272 0.012488 0.044039 2.68597 11.59993 0.72798 0.013519 0.011025 -0.022464 2.64493 5.80739 4.79023 0.002297 0.001657 -0.000158 4.61256 11.62512 2.09540 -0.015495 0.003885 0.054890 4.56070 5.79096 3.40380 0.004983 0.016922 -0.009338 2.67186 7.79582 6.11404 -0.001151 -0.012727 0.010744 2.67589 9.71748 10.18014 0.005157 -0.012533 0.009685 4.58693 7.79836 7.51532 0.007688 -0.001943 -0.004099 4.59161 9.77083 8.80444 0.002788 -0.008418 0.006342 2.68752 13.58773 10.32068 -0.028959 0.015340 -0.034525 4.58600 13.66019 8.93583 -0.003758 0.081258 -0.043401 2.67329 11.74662 6.10489 0.010416 0.039524 -0.012717 2.64497 5.78599 10.21584 0.000374 0.005680 0.007748 4.59283 11.75335 7.50524 0.021291 0.007756 0.012814 4.56017 5.80672 8.82953 0.003358 -0.003736 0.003964 4.57456 16.68901 8.05487 -0.057131 -0.135818 -0.014390 2.70928 15.01697 5.66595 0.093198 -0.001834 -0.094742 0.85032 14.93661 2.29636 -0.014482 0.003642 -0.006873 2.56134 4.50810 5.86402 -0.005036 -0.000676 0.006259 0.64320 4.48008 2.34148 0.000246 0.000156 0.000602 2.78126 14.91171 0.51431 0.007621 0.001065 0.025794 0.96200 15.16937 8.16702 0.221837 -0.311504 0.124634 2.56010 4.48034 0.44460 -0.003289 -0.007791 0.000001 0.64592 4.52258 7.74402 -0.004326 0.000967 -0.003202 6.54443 15.03141 5.71501 -0.139296 -0.152762 -0.028397 4.70803 14.94673 2.29774 -0.000114 -0.009395 -0.001932 6.39151 4.51030 5.86650 -0.000330 -0.004200 0.002375 4.47698 4.48250 2.34072 -0.000750 0.001948 0.003341 6.60386 14.94242 0.48607 -0.012925 0.009746 0.007312 4.55077 15.05175 8.05844 -0.005451 -0.026024 0.001015 6.39184 4.48138 0.44363 0.001684 0.004707 -0.004127 4.47683 4.51570 7.74620 -0.002693 -0.006776 -0.002963 0.08614 15.02719 1.64005 -0.003338 0.017239 0.004100 7.15160 4.42642 6.51872 0.005383 -0.000313 0.002910 1.40102 4.39036 1.68898 0.005197 0.002504 0.000911 2.01019 15.04026 1.15328 0.008495 -0.015423 -0.007900 0.21230 15.75378 7.97802 -0.335813 0.220798 -0.064648 7.14977 4.39269 1.09642 0.001571 0.002130 -0.001193 1.40674 4.43279 7.09327 0.005915 0.005096 0.000505 7.19181 15.75875 5.61763 0.082168 0.101658 -0.023316 3.93185 15.04428 1.65547 0.012686 0.001079 0.017514 3.32101 4.41998 6.51590 0.005221 0.007724 0.000996 5.23470 4.39451 1.68763 0.001070 0.000309 0.001854 5.83563 15.04995 1.13585 0.011379 0.011232 0.001735 3.31793 4.39266 1.09747 0.003801 0.001275 -0.000867 5.23730 4.42980 7.09438 0.004729 0.000578 0.000288 3.35737 18.38234 7.05212 0.118972 -0.315964 -0.152181 3.44291 17.31644 6.98008 -0.114283 -0.146661 0.058078 6.11289 17.09194 7.78425 -0.096887 -0.009031 0.005100 2.79929 17.22034 4.25969 0.139759 -0.027656 0.045236 4.29332 17.20608 9.54065 0.047925 0.038980 0.035185 0.95706 16.91157 5.92004 -0.071889 0.076327 -0.034527 3.48502 19.90160 6.92824 0.242410 0.147367 -0.355817 4.45689 19.38981 5.55943 -0.141337 0.436399 0.223151 ----------------------------------------------------------------------------------- total drift: 0.024687 0.024178 -0.016621 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2243223989 eV energy without entropy= -444.1928745246 energy(sigma->0) = -444.21383977 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.724 0.924 0.057 1.705 4 0.723 0.932 0.062 1.717 5 0.705 0.924 0.165 1.793 6 0.710 0.927 0.152 1.789 7 0.726 0.939 0.059 1.725 8 0.706 0.915 0.148 1.769 9 0.725 0.941 0.060 1.726 10 0.706 0.916 0.148 1.771 11 0.628 0.949 0.478 2.055 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.715 14 0.725 0.923 0.057 1.705 15 0.724 0.922 0.060 1.706 16 0.710 0.928 0.152 1.790 17 0.705 0.922 0.164 1.791 18 0.726 0.920 0.056 1.701 19 0.706 0.916 0.148 1.771 20 0.726 0.916 0.055 1.697 21 0.706 0.915 0.148 1.769 22 0.724 0.924 0.057 1.706 23 0.723 0.926 0.061 1.710 24 0.724 0.923 0.056 1.704 25 0.723 0.930 0.062 1.715 26 0.704 0.915 0.167 1.786 27 0.711 0.920 0.151 1.782 28 0.726 0.943 0.060 1.728 29 0.706 0.915 0.148 1.769 30 0.726 0.938 0.059 1.722 31 0.706 0.916 0.148 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.930 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.931 0.153 1.794 37 0.703 0.919 0.170 1.792 38 0.725 0.921 0.056 1.702 39 0.706 0.917 0.149 1.772 40 0.725 0.919 0.056 1.699 41 0.706 0.915 0.148 1.770 42 0.628 0.952 0.483 2.062 43 1.237 2.971 0.005 4.213 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.245 2.945 0.010 4.201 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.945 0.010 4.199 52 1.247 2.935 0.009 4.191 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 1.235 2.975 0.005 4.216 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 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 0.150 0.006 0.000 0.156 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 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 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.136 0.004 0.000 0.140 74 0.961 2.258 0.008 3.227 75 1.472 3.752 0.005 5.229 76 1.475 3.749 0.006 5.229 77 1.474 3.751 0.006 5.231 78 1.471 3.758 0.005 5.234 79 1.500 3.570 0.003 5.072 80 1.503 3.547 0.002 5.052 -------------------------------------------------- tot 61.82 110.37 5.00 177.19 total amount of memory used by VASP MPI-rank0 810226. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9211. 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): 797.056 User time (sec): 795.208 System time (sec): 1.848 Elapsed time (sec): 797.121 Maximum memory used (kb): 1587880. Average memory used (kb): N/A Minor page faults: 183344 Major page faults: 0 Voluntary context switches: 8307