vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 00:31:37 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.319- 9 2.33 2 2.35 23 2.35 3 2.36 5 0.860 0.542 0.439- 51 1.64 18 2.38 6 2.38 27 2.39 6 0.107 0.538 0.306- 44 1.67 9 2.36 5 2.38 26 2.38 7 0.852 0.459 0.065- 13 2.34 16 2.35 30 2.36 9 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.101 0.459 0.194- 4 2.33 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.354 0.662 0.517- 76 1.62 43 1.70 80 1.70 78 1.74 74 1.74 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.851 0.384 0.938- 7 2.34 15 2.36 35 2.36 1 2.36 14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.39 16 0.851 0.538 0.951- 55 1.67 7 2.35 17 2.38 37 2.39 17 0.103 0.543 0.824- 48 1.61 16 2.38 36 2.38 20 2.40 18 0.851 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.100 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.350 0.386 0.445- 4 2.35 25 2.35 32 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.358 0.542 0.435- 43 1.61 27 2.37 6 2.38 38 2.38 27 0.610 0.539 0.308- 52 1.67 30 2.37 26 2.37 5 2.39 28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.604 0.459 0.195- 25 2.34 7 2.36 28 2.37 27 2.37 31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.813- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.352 0.537 0.954- 47 1.67 28 2.34 37 2.38 17 2.38 37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.38 16 2.39 38 0.350 0.465 0.562- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.587 0.662 0.748- 75 1.59 77 1.60 56 1.66 74 1.69 43 0.363 0.595 0.517- 26 1.61 11 1.70 44 0.111 0.590 0.209- 59 1.01 6 1.67 45 0.335 0.179 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.048- 62 1.01 36 1.67 48 0.128 0.603 0.776- 63 0.99 17 1.61 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.871 0.591 0.536- 66 0.99 5 1.64 52 0.616 0.591 0.211- 67 1.01 27 1.67 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.01 16 1.67 56 0.594 0.596 0.746- 37 1.63 42 1.66 57 0.835 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.715- 72 1.01 41 1.69 59 0.011 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.091 0.623 0.703- 48 0.99 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.940 0.623 0.520- 51 0.99 67 0.514 0.595 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.761 0.595 0.106- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.430 0.754 0.661- 79 0.98 74 0.435 0.688 0.654- 42 1.69 11 1.74 75 0.781 0.681 0.716- 42 1.59 76 0.276 0.682 0.385- 11 1.62 77 0.552 0.678 0.888- 42 1.60 78 0.141 0.662 0.573- 11 1.74 79 0.436 0.793 0.660- 73 0.98 80 0.560 0.674 0.465- 11 1.70 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) 0.849449860 0.307693000 0.063008380 0.849753580 0.385223790 0.444676490 0.099470590 0.307485520 0.193058310 0.099730940 0.383501040 0.318642030 0.860118350 0.541682350 0.438997750 0.106792870 0.538430700 0.306311140 0.851627510 0.458641270 0.065381380 0.845569880 0.229678520 0.442219980 0.100920370 0.458737210 0.194234280 0.095472930 0.228968210 0.313852450 0.353828600 0.662200070 0.516602540 0.849680360 0.307972700 0.565027700 0.850505560 0.384148360 0.938366670 0.099885530 0.309215770 0.693973480 0.100395350 0.387766080 0.811950210 0.850788430 0.537633720 0.950822970 0.102765450 0.543051930 0.823502460 0.850812480 0.464068710 0.561839010 0.845675960 0.228989780 0.942660160 0.100341420 0.466845400 0.692308250 0.095881970 0.230195470 0.814778780 0.349261060 0.307518040 0.062902520 0.349675900 0.386142970 0.444663280 0.599165950 0.307844460 0.193052840 0.599847960 0.383892060 0.318671270 0.358129810 0.542371780 0.435266990 0.609857760 0.539428370 0.307779280 0.352236110 0.458133280 0.068053870 0.345447670 0.229921540 0.442038240 0.603563810 0.459350150 0.194830130 0.595516930 0.229268160 0.313879720 0.349215160 0.308459050 0.564277880 0.349908410 0.384143000 0.939178440 0.599029800 0.308456840 0.693548030 0.599845500 0.386521280 0.812500510 0.351672000 0.536560590 0.953876570 0.598652850 0.540956230 0.821788830 0.350318440 0.465374790 0.561665530 0.345762280 0.228874470 0.942738780 0.600216160 0.464931050 0.691960520 0.595565230 0.229655990 0.814592410 0.587256860 0.661907910 0.747797630 0.363186930 0.595303150 0.517411720 0.111409310 0.589706600 0.209047480 0.334594610 0.178574050 0.540842060 0.084428120 0.177275530 0.216024360 0.364348100 0.588767370 0.047897080 0.128293640 0.602963040 0.776083350 0.334447920 0.177378350 0.041077980 0.084644400 0.179515060 0.714138080 0.870537580 0.591255980 0.535751960 0.616420970 0.590751390 0.210802310 0.834421060 0.178291050 0.540933300 0.584661180 0.177621000 0.215869310 0.860786920 0.589866950 0.045080760 0.593712390 0.596491980 0.746421270 0.834627460 0.177406250 0.040810880 0.584682130 0.178772350 0.714508810 0.010935610 0.593657840 0.149181730 0.933579650 0.175048430 0.601180750 0.183337770 0.173678320 0.155811320 0.263102830 0.594294660 0.106359770 0.091264850 0.623475720 0.702804620 0.933534880 0.173778670 0.101008170 0.184145840 0.175746100 0.654312040 0.940362510 0.623463830 0.520471120 0.514204480 0.594993950 0.152609340 0.433904860 0.174856490 0.600748480 0.683612120 0.174023210 0.155684760 0.761040920 0.594747560 0.105564850 0.433477910 0.173877510 0.101227950 0.683980260 0.175248750 0.654429190 0.430110420 0.754469400 0.661470980 0.434694290 0.688428620 0.653930100 0.780843170 0.680539210 0.716209770 0.276000180 0.681810000 0.385268730 0.552267960 0.678007630 0.888046250 0.141055640 0.661907080 0.573287860 0.435623740 0.793083510 0.659851810 0.560146480 0.673516080 0.464813330 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) 0.84944986 0.30769300 0.06300838 0.84975358 0.38522379 0.44467649 0.09947059 0.30748552 0.19305831 0.09973094 0.38350104 0.31864203 0.86011835 0.54168235 0.43899775 0.10679287 0.53843070 0.30631114 0.85162751 0.45864127 0.06538138 0.84556988 0.22967852 0.44221998 0.10092037 0.45873721 0.19423428 0.09547293 0.22896821 0.31385245 0.35382860 0.66220007 0.51660254 0.84968036 0.30797270 0.56502770 0.85050556 0.38414836 0.93836667 0.09988553 0.30921577 0.69397348 0.10039535 0.38776608 0.81195021 0.85078843 0.53763372 0.95082297 0.10276545 0.54305193 0.82350246 0.85081248 0.46406871 0.56183901 0.84567596 0.22898978 0.94266016 0.10034142 0.46684540 0.69230825 0.09588197 0.23019547 0.81477878 0.34926106 0.30751804 0.06290252 0.34967590 0.38614297 0.44466328 0.59916595 0.30784446 0.19305284 0.59984796 0.38389206 0.31867127 0.35812981 0.54237178 0.43526699 0.60985776 0.53942837 0.30777928 0.35223611 0.45813328 0.06805387 0.34544767 0.22992154 0.44203824 0.60356381 0.45935015 0.19483013 0.59551693 0.22926816 0.31387972 0.34921516 0.30845905 0.56427788 0.34990841 0.38414300 0.93917844 0.59902980 0.30845684 0.69354803 0.59984550 0.38652128 0.81250051 0.35167200 0.53656059 0.95387657 0.59865285 0.54095623 0.82178883 0.35031844 0.46537479 0.56166553 0.34576228 0.22887447 0.94273878 0.60021616 0.46493105 0.69196052 0.59556523 0.22965599 0.81459241 0.58725686 0.66190791 0.74779763 0.36318693 0.59530315 0.51741172 0.11140931 0.58970660 0.20904748 0.33459461 0.17857405 0.54084206 0.08442812 0.17727553 0.21602436 0.36434810 0.58876737 0.04789708 0.12829364 0.60296304 0.77608335 0.33444792 0.17737835 0.04107798 0.08464440 0.17951506 0.71413808 0.87053758 0.59125598 0.53575196 0.61642097 0.59075139 0.21080231 0.83442106 0.17829105 0.54093330 0.58466118 0.17762100 0.21586931 0.86078692 0.58986695 0.04508076 0.59371239 0.59649198 0.74642127 0.83462746 0.17740625 0.04081088 0.58468213 0.17877235 0.71450881 0.01093561 0.59365784 0.14918173 0.93357965 0.17504843 0.60118075 0.18333777 0.17367832 0.15581132 0.26310283 0.59429466 0.10635977 0.09126485 0.62347572 0.70280462 0.93353488 0.17377867 0.10100817 0.18414584 0.17574610 0.65431204 0.94036251 0.62346383 0.52047112 0.51420448 0.59499395 0.15260934 0.43390486 0.17485649 0.60074848 0.68361212 0.17402321 0.15568476 0.76104092 0.59474756 0.10556485 0.43347791 0.17387751 0.10122795 0.68398026 0.17524875 0.65442919 0.43011042 0.75446940 0.66147098 0.43469429 0.68842862 0.65393010 0.78084317 0.68053921 0.71620977 0.27600018 0.68181000 0.38526873 0.55226796 0.67800763 0.88804625 0.14105564 0.66190708 0.57328786 0.43562374 0.79308351 0.65985181 0.56014648 0.67351608 0.46481333 position of ions in cartesian coordinates (Angst): 6.50941922 7.79269446 0.68283820 6.51174666 9.75625475 4.81907474 0.76225308 7.78743978 2.09222310 0.76424817 9.71262404 3.45320653 6.59117293 13.71875553 4.75753276 0.81836444 13.63640359 3.31957347 6.52610677 11.61564053 0.70855501 6.47968655 5.81688413 4.79245290 0.77336289 11.61807033 2.10496739 0.73161861 5.79889468 3.40130060 2.71142394 16.77101141 5.59855604 6.51118557 7.79977819 6.12335209 6.51750916 9.72901820 10.16932358 0.76543280 7.83126043 7.52077104 0.76933961 9.82064130 8.79931553 6.51967682 13.61621912 10.30431574 0.78750192 13.75344179 8.92451027 6.51986112 11.75309696 6.08879543 6.48049945 5.79944097 10.21585325 0.76892634 11.82341997 7.50272451 0.73475312 5.82997651 8.82996948 2.67642243 7.78826338 0.68169096 2.67960139 9.77953409 4.81893158 4.59146859 7.79653036 2.09216382 4.59669490 9.72252709 3.45352341 2.74438455 13.73621617 4.71710154 4.67340100 13.66167078 3.33548408 2.69922053 11.60277508 0.73751748 2.64720004 5.82303891 4.79048334 4.62516983 11.63359377 2.11142477 4.56350579 5.80649127 3.40159613 2.67607069 7.81209559 6.11522610 2.68138314 9.72888245 10.17812094 4.59042526 7.81203962 7.51616032 4.59667605 9.78911524 8.80527928 2.69489770 13.58904081 10.33740840 4.58753665 13.70036567 8.90593922 2.68452524 11.78617501 6.08691538 2.64961093 5.79652060 10.21670527 4.59951646 11.77493676 7.49895606 4.56387591 5.81631353 8.82794974 4.50020804 16.76361211 8.10407734 2.78313776 15.07676664 5.60732534 0.85374068 14.93502729 2.26550189 2.56403196 4.52260211 5.86124602 0.64698113 4.48971553 2.34111216 2.79203593 14.91124017 0.51907311 0.98312699 15.27076254 8.41061705 2.56290786 4.49231957 0.44517275 0.64863850 4.54643431 7.73930005 6.67101653 14.97426720 5.80608329 4.72369554 14.96148785 2.28451944 6.39425202 4.51543479 5.86223481 4.48031709 4.49846497 2.33943184 6.59629625 14.93908835 0.48855192 4.54967742 15.10687518 8.08916137 6.39583369 4.49302617 0.44227812 4.48047763 4.52762429 7.74331775 0.08380067 15.03509719 1.61672120 7.15411422 4.43331155 6.51515209 1.40493567 4.39861187 1.68856779 2.01618330 15.05122542 1.15264848 0.69937167 15.79027078 7.61647640 7.15377114 4.40115335 1.09465180 1.41112799 4.45098088 7.09094970 7.20609195 15.78996965 5.64048085 3.94040035 15.06893578 1.65386710 3.32505633 4.42845044 6.51046747 5.23858804 4.40734662 1.68719622 5.83193267 15.06269565 1.14403373 3.32178457 4.40365659 1.09703361 5.24140913 4.43838489 7.09221928 3.29597916 19.10784292 7.16853299 3.33110581 17.43528092 7.08681052 5.98367930 17.23547214 7.76175149 2.11501698 17.26765642 4.17525740 4.23208460 17.17135684 9.62398810 1.08092347 16.76359109 6.21286959 3.33822828 20.08579159 7.15098563 4.29245849 17.05760295 5.03730291 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2355 Maximum index for augmentation-charges 4208 (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) : 0.2103419E+04 (-0.1160355E+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 = 23819.89982256 -Hartree energ DENC = -37993.73203113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.15597402 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01856245 eigenvalues EBANDS = -533.01064241 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2103.41903838 eV energy without entropy = 2103.40047593 energy(sigma->0) = 2103.41285089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2245670E+04 (-0.2155130E+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 = 23819.89982256 -Hartree energ DENC = -37993.73203113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.15597402 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01829317 eigenvalues EBANDS = -2778.68074220 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.25133069 eV energy without entropy = -142.26962386 energy(sigma->0) = -142.25742841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3240793E+03 (-0.3208104E+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 = 23819.89982256 -Hartree energ DENC = -37993.73203113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.15597402 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02175667 eigenvalues EBANDS = -3102.71997413 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.33061245 eV energy without entropy = -466.30885578 energy(sigma->0) = -466.32336023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1275934E+02 (-0.1270970E+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 = 23819.89982256 -Hartree energ DENC = -37993.73203113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.15597402 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02475506 eigenvalues EBANDS = -3115.47631625 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.08995296 eV energy without entropy = -479.06519790 energy(sigma->0) = -479.08170128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4516250E+00 (-0.4514033E+00) number of electron 326.0000144 magnetization augmentation part 12.2174839 magnetization Broyden mixing: rms(total) = 0.42799E+01 rms(broyden)= 0.42765E+01 rms(prec ) = 0.44654E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -37993.73203113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.15597402 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02485416 eigenvalues EBANDS = -3115.92784216 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.54157798 eV energy without entropy = -479.51672382 energy(sigma->0) = -479.53329326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3205758E+02 (-0.1437077E+02) number of electron 326.0000125 magnetization augmentation part 9.4416342 magnetization Broyden mixing: rms(total) = 0.27096E+01 rms(broyden)= 0.27077E+01 rms(prec ) = 0.27692E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9091 0.9091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38400.66529264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47048066 PAW double counting = 19916.84668566 -19247.90635923 entropy T*S EENTRO = 0.00995632 eigenvalues EBANDS = -2697.02116467 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.48399712 eV energy without entropy = -447.49395344 energy(sigma->0) = -447.48731589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1107318E+01 (-0.6442940E+01) number of electron 326.0000129 magnetization augmentation part 9.1275154 magnetization Broyden mixing: rms(total) = 0.13689E+01 rms(broyden)= 0.13671E+01 rms(prec ) = 0.14382E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9966 1.2046 0.7885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38454.46049713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.48826151 PAW double counting = 26900.31676487 -26231.40653518 entropy T*S EENTRO = -0.01639838 eigenvalues EBANDS = -2648.29460742 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.59131496 eV energy without entropy = -448.57491658 energy(sigma->0) = -448.58584883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2472 total energy-change (2. order) : 0.1893184E+01 (-0.8490152E+00) number of electron 326.0000124 magnetization augmentation part 9.0239374 magnetization Broyden mixing: rms(total) = 0.10012E+01 rms(broyden)= 0.99868E+00 rms(prec ) = 0.10809E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0206 1.2834 1.2834 0.4951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38462.74475089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.11694789 PAW double counting = 30878.37337684 -30209.09626618 entropy T*S EENTRO = 0.01640615 eigenvalues EBANDS = -2641.14554159 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.69813100 eV energy without entropy = -446.71453715 energy(sigma->0) = -446.70359972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1231193E-01 (-0.1801971E+01) number of electron 326.0000133 magnetization augmentation part 9.4250040 magnetization Broyden mixing: rms(total) = 0.55453E+00 rms(broyden)= 0.55032E+00 rms(prec ) = 0.64129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1387 2.2138 0.9633 0.9633 0.4145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38479.53990638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.42415167 PAW double counting = 32938.94185031 -32269.48169727 entropy T*S EENTRO = -0.01406090 eigenvalues EBANDS = -2625.79785329 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.68581908 eV energy without entropy = -446.67175818 energy(sigma->0) = -446.68113211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) : 0.7722126E+00 (-0.8589231E-01) number of electron 326.0000125 magnetization augmentation part 9.1612422 magnetization Broyden mixing: rms(total) = 0.43870E+00 rms(broyden)= 0.43534E+00 rms(prec ) = 0.48920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1001 2.2739 1.0509 1.0509 0.7569 0.3680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38509.83828165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45185445 PAW double counting = 35019.63688478 -34350.40274351 entropy T*S EENTRO = -0.02321863 eigenvalues EBANDS = -2597.51979873 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91360652 eV energy without entropy = -445.89038789 energy(sigma->0) = -445.90586697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.7643542E-02 (-0.2564896E+00) number of electron 326.0000132 magnetization augmentation part 9.3390561 magnetization Broyden mixing: rms(total) = 0.42054E+00 rms(broyden)= 0.41701E+00 rms(prec ) = 0.48797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0677 2.2967 1.3679 0.9580 0.9580 0.5050 0.3208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38514.99295429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82227727 PAW double counting = 35085.20751075 -34415.89959262 entropy T*S EENTRO = -0.01247604 eigenvalues EBANDS = -2592.82771189 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92125006 eV energy without entropy = -445.90877402 energy(sigma->0) = -445.91709138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.9331634E-01 (-0.1617356E+00) number of electron 326.0000126 magnetization augmentation part 9.1554268 magnetization Broyden mixing: rms(total) = 0.25148E+00 rms(broyden)= 0.24810E+00 rms(prec ) = 0.27987E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1040 2.0824 2.0824 0.9046 0.9046 0.9457 0.5024 0.3063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38513.54358365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00464458 PAW double counting = 35075.55134671 -34406.22511042 entropy T*S EENTRO = -0.05201087 eigenvalues EBANDS = -2594.34491683 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.82793371 eV energy without entropy = -445.77592285 energy(sigma->0) = -445.81059676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.3334002E-01 (-0.1022969E+00) number of electron 326.0000131 magnetization augmentation part 9.3130525 magnetization Broyden mixing: rms(total) = 0.31295E+00 rms(broyden)= 0.31109E+00 rms(prec ) = 0.36209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1377 2.4170 2.4170 0.9192 0.9192 0.8447 0.8447 0.4493 0.2902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38512.72074840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88583281 PAW double counting = 34849.80547615 -34180.36856954 entropy T*S EENTRO = -0.04922330 eigenvalues EBANDS = -2595.19573822 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.86127374 eV energy without entropy = -445.81205044 energy(sigma->0) = -445.84486597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.6016466E-01 (-0.3998833E-01) number of electron 326.0000128 magnetization augmentation part 9.2169786 magnetization Broyden mixing: rms(total) = 0.52552E-01 rms(broyden)= 0.47550E-01 rms(prec ) = 0.54235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1747 2.6037 2.5387 1.2089 0.8573 0.8573 0.8892 0.8892 0.4397 0.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38511.87344843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97919314 PAW double counting = 34757.33526102 -34087.88141631 entropy T*S EENTRO = -0.07751059 eigenvalues EBANDS = -2596.06488468 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80110908 eV energy without entropy = -445.72359849 energy(sigma->0) = -445.77527222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1043856E-01 (-0.1669866E-02) number of electron 326.0000127 magnetization augmentation part 9.2185459 magnetization Broyden mixing: rms(total) = 0.66929E-01 rms(broyden)= 0.66673E-01 rms(prec ) = 0.76179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1501 2.6990 2.5304 1.2411 0.9544 0.9544 0.7822 0.7822 0.8215 0.4466 0.2889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38511.37311364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00316337 PAW double counting = 34716.71308157 -34047.23134162 entropy T*S EENTRO = -0.07576063 eigenvalues EBANDS = -2596.62927345 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81154764 eV energy without entropy = -445.73578700 energy(sigma->0) = -445.78629409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.1264804E-02 (-0.5365862E-03) number of electron 326.0000128 magnetization augmentation part 9.2294119 magnetization Broyden mixing: rms(total) = 0.24770E-01 rms(broyden)= 0.24682E-01 rms(prec ) = 0.28742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1571 2.9358 2.3648 1.5014 0.9880 0.9880 0.7706 0.7706 0.8850 0.7923 0.4428 0.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38511.76500862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03618957 PAW double counting = 34702.62129376 -34033.14217824 entropy T*S EENTRO = -0.07880103 eigenvalues EBANDS = -2596.26347503 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81028283 eV energy without entropy = -445.73148180 energy(sigma->0) = -445.78401582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1825461E-02 (-0.2245717E-03) number of electron 326.0000128 magnetization augmentation part 9.2332034 magnetization Broyden mixing: rms(total) = 0.78210E-02 rms(broyden)= 0.74416E-02 rms(prec ) = 0.10371E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1814 2.9745 2.2779 2.2779 0.9243 0.9243 0.8997 0.8997 0.8390 0.8390 0.2888 0.4436 0.5881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38511.91923718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06255695 PAW double counting = 34704.72471652 -34035.24853837 entropy T*S EENTRO = -0.08016598 eigenvalues EBANDS = -2596.13313700 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81210829 eV energy without entropy = -445.73194232 energy(sigma->0) = -445.78538630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2423802E-02 (-0.4795152E-04) number of electron 326.0000128 magnetization augmentation part 9.2361195 magnetization Broyden mixing: rms(total) = 0.16076E-01 rms(broyden)= 0.16021E-01 rms(prec ) = 0.19145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2204 3.1358 2.4840 2.3853 0.9955 0.9955 1.0555 1.0555 0.8085 0.8085 0.8009 0.2888 0.4437 0.6082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38511.79776113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07035861 PAW double counting = 34708.67422598 -34039.20309502 entropy T*S EENTRO = -0.08061381 eigenvalues EBANDS = -2596.25934349 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81453210 eV energy without entropy = -445.73391829 energy(sigma->0) = -445.78766083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.2385873E-02 (-0.6586020E-04) number of electron 326.0000128 magnetization augmentation part 9.2381998 magnetization Broyden mixing: rms(total) = 0.18889E-01 rms(broyden)= 0.18883E-01 rms(prec ) = 0.22147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2372 3.5329 2.4168 2.4168 1.2255 1.2255 0.9763 0.9763 0.8160 0.8160 0.8797 0.2888 0.4437 0.7127 0.5939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38511.28576563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05839409 PAW double counting = 34693.54796611 -34024.07781679 entropy T*S EENTRO = -0.08068493 eigenvalues EBANDS = -2596.76070758 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81691797 eV energy without entropy = -445.73623304 energy(sigma->0) = -445.79002299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1339770E-02 (-0.7751079E-04) number of electron 326.0000128 magnetization augmentation part 9.2313827 magnetization Broyden mixing: rms(total) = 0.11459E-01 rms(broyden)= 0.11230E-01 rms(prec ) = 0.12839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 3.9251 2.6427 2.1621 1.8467 1.0004 1.0004 0.9915 0.9915 0.8098 0.8098 0.8598 0.8598 0.2888 0.4436 0.5822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38510.97488220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05929719 PAW double counting = 34695.23081629 -34025.76107678 entropy T*S EENTRO = -0.07944840 eigenvalues EBANDS = -2597.07466061 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81825774 eV energy without entropy = -445.73880934 energy(sigma->0) = -445.79177494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.8134308E-03 (-0.2513805E-04) number of electron 326.0000128 magnetization augmentation part 9.2351515 magnetization Broyden mixing: rms(total) = 0.48676E-02 rms(broyden)= 0.48080E-02 rms(prec ) = 0.56782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 4.5982 2.9551 2.4703 1.8346 1.1606 1.1606 0.9869 0.9869 0.9476 0.9476 0.8244 0.8244 0.7502 0.2888 0.4436 0.5899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38510.86720853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05837439 PAW double counting = 34699.76017163 -34030.28886790 entropy T*S EENTRO = -0.08010535 eigenvalues EBANDS = -2597.18313218 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81907117 eV energy without entropy = -445.73896583 energy(sigma->0) = -445.79236939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.7439625E-03 (-0.2700611E-04) number of electron 326.0000128 magnetization augmentation part 9.2305946 magnetization Broyden mixing: rms(total) = 0.90119E-02 rms(broyden)= 0.89626E-02 rms(prec ) = 0.10437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 5.4809 3.0376 2.3544 2.0725 0.9973 0.9973 1.0980 1.0980 1.0010 1.0010 0.8069 0.8069 0.2888 0.4436 0.7831 0.7831 0.5914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38510.79883057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06620195 PAW double counting = 34709.52052182 -34040.04999563 entropy T*S EENTRO = -0.07952237 eigenvalues EBANDS = -2597.25988710 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81981513 eV energy without entropy = -445.74029276 energy(sigma->0) = -445.79330768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1508153E-03 (-0.1575474E-04) number of electron 326.0000128 magnetization augmentation part 9.2350988 magnetization Broyden mixing: rms(total) = 0.81057E-02 rms(broyden)= 0.80234E-02 rms(prec ) = 0.92061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4234 6.2004 3.1649 2.3655 2.0955 1.1399 1.1399 1.2905 0.9853 0.9853 0.8460 0.8460 0.9235 0.8157 0.8157 0.2888 0.4436 0.6773 0.5973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38510.70320754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05946869 PAW double counting = 34706.94854486 -34037.47697131 entropy T*S EENTRO = -0.08025312 eigenvalues EBANDS = -2597.34924430 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81996595 eV energy without entropy = -445.73971283 energy(sigma->0) = -445.79321491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.1001904E-03 (-0.7807675E-05) number of electron 326.0000128 magnetization augmentation part 9.2327514 magnetization Broyden mixing: rms(total) = 0.20823E-02 rms(broyden)= 0.20048E-02 rms(prec ) = 0.23414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 6.4419 3.0958 2.2965 2.2965 1.1667 1.1667 1.0001 1.0001 1.0716 1.0716 1.0954 0.2888 0.8223 0.8223 0.8240 0.8240 0.4436 0.6244 0.6082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38510.62346030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05809406 PAW double counting = 34706.00249691 -34036.53157237 entropy T*S EENTRO = -0.07985999 eigenvalues EBANDS = -2597.42746121 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.82006614 eV energy without entropy = -445.74020615 energy(sigma->0) = -445.79344614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.5324616E-04 (-0.2132256E-05) number of electron 326.0000128 magnetization augmentation part 9.2331460 magnetization Broyden mixing: rms(total) = 0.11333E-02 rms(broyden)= 0.11328E-02 rms(prec ) = 0.12742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4350 6.7972 3.1832 2.3908 2.3908 1.0834 1.0834 1.2146 1.2146 1.1019 0.9576 0.9576 0.9529 0.9529 0.8367 0.8367 0.2888 0.4436 0.8074 0.6026 0.6026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38510.58839387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05672745 PAW double counting = 34704.96092214 -34035.48945999 entropy T*S EENTRO = -0.07989812 eigenvalues EBANDS = -2597.46171375 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.82011939 eV energy without entropy = -445.74022126 energy(sigma->0) = -445.79348668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6273489E-04 (-0.5383695E-06) number of electron 326.0000128 magnetization augmentation part 9.2331910 magnetization Broyden mixing: rms(total) = 0.12426E-02 rms(broyden)= 0.12423E-02 rms(prec ) = 0.14223E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 7.3322 3.0621 2.5207 2.5207 1.7612 1.0896 1.0896 1.2338 1.2338 0.9836 0.9836 0.2888 0.8249 0.8249 0.9165 0.9165 0.8109 0.8109 0.4436 0.6031 0.6031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38510.57141686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05692358 PAW double counting = 34705.27431581 -34035.80232973 entropy T*S EENTRO = -0.07988634 eigenvalues EBANDS = -2597.47948534 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.82018212 eV energy without entropy = -445.74029578 energy(sigma->0) = -445.79355334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.3406409E-04 (-0.4293850E-06) number of electron 326.0000128 magnetization augmentation part 9.2332611 magnetization Broyden mixing: rms(total) = 0.44648E-03 rms(broyden)= 0.44276E-03 rms(prec ) = 0.51491E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4773 7.5066 3.0538 3.0538 2.3116 1.1094 1.1094 1.5172 1.5172 1.0271 1.0271 1.1311 1.1311 0.2888 0.8378 0.8378 0.8791 0.8791 0.4436 0.8150 0.8150 0.6040 0.6040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38510.57771012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05824815 PAW double counting = 34705.22997637 -34035.75815000 entropy T*S EENTRO = -0.07992227 eigenvalues EBANDS = -2597.47435508 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.82021618 eV energy without entropy = -445.74029391 energy(sigma->0) = -445.79357543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2612978E-04 (-0.1948112E-06) number of electron 326.0000128 magnetization augmentation part 9.2333576 magnetization Broyden mixing: rms(total) = 0.10627E-03 rms(broyden)= 0.95696E-04 rms(prec ) = 0.12016E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5108 7.7245 3.5080 2.9067 2.3346 2.3346 1.1185 1.1185 1.3438 1.1979 1.1979 0.9893 0.9893 0.2888 0.8302 0.8302 0.4436 0.9090 0.9090 0.9423 0.8107 0.8107 0.6054 0.6054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38510.56091854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05805696 PAW double counting = 34705.08588257 -34035.61416970 entropy T*S EENTRO = -0.07994165 eigenvalues EBANDS = -2597.49084871 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.82024231 eV energy without entropy = -445.74030066 energy(sigma->0) = -445.79359510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1364914E-04 (-0.8703207E-07) number of electron 326.0000128 magnetization augmentation part 9.2333817 magnetization Broyden mixing: rms(total) = 0.21571E-03 rms(broyden)= 0.21457E-03 rms(prec ) = 0.24423E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5347 7.7713 3.7890 3.0072 2.6045 2.1259 1.4622 1.4622 1.1187 1.1187 1.2128 1.0267 1.0267 0.2888 1.0078 1.0078 0.8341 0.8341 0.9327 0.9327 0.4436 0.8078 0.8078 0.6042 0.6042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38510.54955021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05798414 PAW double counting = 34705.03455442 -34035.56293007 entropy T*S EENTRO = -0.07995001 eigenvalues EBANDS = -2597.50206100 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.82025596 eV energy without entropy = -445.74030595 energy(sigma->0) = -445.79360596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.6387196E-05 (-0.5330467E-07) number of electron 326.0000128 magnetization augmentation part 9.2333817 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23819.89982256 -Hartree energ DENC = -38510.53836330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05785390 PAW double counting = 34704.99909090 -34035.52733105 entropy T*S EENTRO = -0.07994480 eigenvalues EBANDS = -2597.51326476 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.82026235 eV energy without entropy = -445.74031755 energy(sigma->0) = -445.79361408 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.9177 2 -89.9300 3 -89.9111 4 -89.9013 5 -90.0920 6 -90.1135 7 -89.7877 8 -90.2578 9 -89.7883 10 -90.2472 11 -89.8091 12 -89.8781 13 -89.9127 14 -89.8993 15 -89.9839 16 -90.1252 17 -90.0882 18 -89.9104 19 -90.2476 20 -89.9485 21 -90.2607 22 -89.9108 23 -89.9472 24 -89.9166 25 -89.8996 26 -90.0363 27 -90.1297 28 -89.7632 29 -90.2608 30 -89.7917 31 -90.2510 32 -89.8873 33 -89.9147 34 -89.8897 35 -89.9653 36 -90.0842 37 -90.2011 38 -89.9158 39 -90.2428 40 -89.9471 41 -90.2576 42 -90.0696 43 -76.1123 44 -76.8123 45 -77.0352 46 -77.0321 47 -76.7721 48 -76.3482 49 -77.0322 50 -77.0371 51 -76.4614 52 -76.8314 53 -77.0249 54 -77.0342 55 -76.8132 56 -76.5121 57 -77.0358 58 -77.0289 59 -39.9762 60 -40.3380 61 -40.3645 62 -39.9362 63 -39.7236 64 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4.79245 0.000657 0.007445 0.000714 0.77336 11.61807 2.10497 0.002953 0.012651 -0.006788 0.73162 5.79889 3.40130 -0.002756 0.016289 -0.002959 2.71142 16.77101 5.59856 0.064932 -0.081111 0.084343 6.51119 7.79978 6.12335 -0.002382 -0.002802 -0.010775 6.51751 9.72902 10.16932 -0.006766 -0.005804 0.007837 0.76543 7.83126 7.52077 -0.004086 -0.003635 0.004979 0.76934 9.82064 8.79932 0.010276 -0.012722 0.004708 6.51968 13.61622 10.30432 0.005236 0.014893 -0.010769 0.78750 13.75344 8.92451 -0.007632 -0.155488 0.026084 6.51986 11.75310 6.08880 -0.001726 0.002674 0.010547 6.48050 5.79944 10.21585 0.000737 0.015574 0.004789 0.76893 11.82342 7.50272 0.006123 -0.012188 -0.004332 0.73475 5.82998 8.82997 -0.002722 0.005778 0.006253 2.67642 7.78826 0.68169 0.005719 0.008724 0.000169 2.67960 9.77953 4.81893 0.006121 0.010440 0.014681 4.59147 7.79653 2.09216 0.008340 -0.000548 -0.007665 4.59669 9.72253 3.45352 0.016365 -0.007460 -0.014245 2.74438 13.73622 4.71710 -0.009169 -0.077119 -0.046020 4.67340 13.66167 3.33548 0.010709 -0.029364 0.026780 2.69922 11.60278 0.73752 0.023076 -0.006345 -0.012255 2.64720 5.82304 4.79048 0.002792 -0.000593 -0.002050 4.62517 11.63359 2.11142 0.012366 0.040324 0.038624 4.56351 5.80649 3.40160 0.007359 0.011596 -0.002520 2.67607 7.81210 6.11523 0.006430 -0.003740 -0.004069 2.68138 9.72888 10.17812 0.013731 -0.004800 0.007405 4.59043 7.81204 7.51616 0.009949 0.001295 0.011191 4.59668 9.78912 8.80528 0.003259 0.002961 -0.002610 2.69490 13.58904 10.33741 0.011569 -0.004186 0.012104 4.58754 13.70037 8.90594 0.010162 -0.003138 0.007927 2.68453 11.78618 6.08692 0.010157 -0.038658 0.000627 2.64961 5.79652 10.21671 0.003163 0.008039 0.003533 4.59952 11.77494 7.49896 0.004085 0.018608 0.016645 4.56388 5.81631 8.82795 0.005730 0.008992 0.003309 4.50021 16.76361 8.10408 -0.111602 -0.014599 -0.002518 2.78314 15.07677 5.60733 -0.032463 -0.034938 0.032739 0.85374 14.93503 2.26550 0.002403 0.004225 0.005721 2.56403 4.52260 5.86125 0.000879 -0.004867 0.011995 0.64698 4.48972 2.34111 0.005530 -0.002652 -0.004898 2.79204 14.91124 0.51907 -0.001707 0.003308 0.015970 0.98313 15.27076 8.41062 -0.063213 0.202846 -0.152723 2.56291 4.49232 0.44517 0.003569 -0.010267 0.004090 0.64864 4.54643 7.73930 0.002300 -0.001249 -0.008466 6.67102 14.97427 5.80608 0.107211 0.157381 0.040611 4.72370 14.96149 2.28452 0.004577 0.023406 -0.001760 6.39425 4.51543 5.86223 0.004875 -0.004967 0.006531 4.48032 4.49846 2.33943 0.003518 0.001117 -0.005281 6.59630 14.93909 0.48855 0.010071 0.014143 -0.000858 4.54968 15.10688 8.08916 -0.005144 0.015168 -0.048308 6.39583 4.49303 0.44228 0.006709 0.000523 0.002294 4.48048 4.52762 7.74332 0.006381 -0.000693 -0.006769 0.08380 15.03510 1.61672 -0.009436 0.006494 -0.010175 7.15411 4.43331 6.51515 -0.002229 -0.001128 -0.004195 1.40494 4.39861 1.68857 -0.001388 0.001089 0.005483 2.01618 15.05123 1.15265 -0.009083 0.011029 0.018304 0.69937 15.79027 7.61648 0.220812 -0.036112 0.000998 7.15377 4.40115 1.09465 -0.003079 -0.000289 -0.006518 1.41113 4.45098 7.09095 -0.001648 0.008676 0.003434 7.20609 15.78997 5.64048 -0.084974 -0.093336 0.056491 3.94040 15.06894 1.65387 -0.005022 0.001399 -0.027115 3.32506 4.42845 6.51047 -0.000478 0.010463 -0.000450 5.23859 4.40735 1.68720 -0.004096 -0.001038 0.006141 5.83193 15.06270 1.14403 0.015048 -0.002645 0.004188 3.32178 4.40366 1.09703 -0.004119 -0.003315 -0.004560 5.24141 4.43838 7.09222 -0.001170 -0.002023 0.004744 3.29598 19.10784 7.16853 -0.002289 0.177837 -0.036282 3.33111 17.43528 7.08681 -0.117763 0.132418 -0.067244 5.98368 17.23547 7.76175 0.073987 0.045913 -0.020690 2.11502 17.26766 4.17526 -0.091554 0.135110 -0.058826 4.23208 17.17136 9.62399 -0.029631 0.025254 0.102909 1.08092 16.76359 6.21287 -0.046004 -0.048823 0.112028 3.33823 20.08579 7.15099 -0.029430 -0.145187 0.046962 4.29246 17.05760 5.03730 -0.009495 -0.247104 -0.075507 ----------------------------------------------------------------------------------- total drift: 0.040242 0.017710 0.090023 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.8202623502 eV energy without entropy= -445.7403175452 energy(sigma->0) = -445.79361408 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.929 0.061 1.714 3 0.724 0.924 0.057 1.706 4 0.723 0.934 0.063 1.720 5 0.707 0.918 0.170 1.795 6 0.714 0.915 0.154 1.782 7 0.727 0.938 0.059 1.724 8 0.707 0.914 0.148 1.769 9 0.727 0.938 0.059 1.724 10 0.706 0.916 0.149 1.771 11 0.593 0.891 0.462 1.946 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.726 0.922 0.057 1.704 15 0.724 0.919 0.060 1.703 16 0.716 0.912 0.153 1.781 17 0.707 0.916 0.184 1.807 18 0.726 0.920 0.055 1.701 19 0.706 0.916 0.149 1.771 20 0.727 0.911 0.054 1.692 21 0.706 0.914 0.149 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 0.057 1.704 25 0.723 0.934 0.063 1.719 26 0.705 0.923 0.187 1.816 27 0.715 0.909 0.153 1.777 28 0.727 0.942 0.060 1.728 29 0.707 0.914 0.148 1.769 30 0.727 0.935 0.059 1.721 31 0.706 0.915 0.149 1.770 32 0.725 0.925 0.057 1.707 33 0.723 0.931 0.062 1.716 34 0.725 0.924 0.057 1.706 35 0.723 0.923 0.060 1.707 36 0.716 0.917 0.154 1.787 37 0.706 0.911 0.176 1.793 38 0.727 0.917 0.055 1.698 39 0.706 0.917 0.149 1.773 40 0.726 0.916 0.055 1.696 41 0.706 0.914 0.149 1.769 42 0.630 0.954 0.484 2.068 43 1.241 2.962 0.005 4.208 44 1.247 2.938 0.009 4.194 45 1.247 2.933 0.009 4.189 46 1.247 2.932 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.241 2.956 0.009 4.206 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.943 0.010 4.197 52 1.247 2.939 0.009 4.195 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.937 0.009 4.193 56 1.237 2.969 0.005 4.211 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.138 0.006 0.000 0.144 64 0.139 0.006 0.000 0.145 65 0.138 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 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 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.132 0.007 0.000 0.139 74 1.014 2.057 0.006 3.077 75 1.474 3.750 0.006 5.230 76 1.473 3.752 0.005 5.231 77 1.474 3.751 0.006 5.230 78 1.470 3.744 0.003 5.217 79 1.471 3.742 0.007 5.219 80 1.478 3.718 0.004 5.200 -------------------------------------------------- tot 61.80 110.36 5.05 177.21 total amount of memory used by VASP MPI-rank0 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 792.225 User time (sec): 790.357 System time (sec): 1.868 Elapsed time (sec): 792.286 Maximum memory used (kb): 1587720. Average memory used (kb): N/A Minor page faults: 183246 Major page faults: 0 Voluntary context switches: 8543