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 22:03:44 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 19 2.38 24 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37 3 0.100 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.383 0.318- 9 2.33 23 2.35 2 2.36 3 2.36 5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38 6 0.106 0.538 0.306- 44 1.67 9 2.35 5 2.37 26 2.38 7 0.851 0.459 0.066- 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 0.195- 4 2.33 6 2.35 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 0.355 0.662 0.516- 76 1.63 43 1.70 80 1.71 74 1.74 78 1.76 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.36 15 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 0.850 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39 17 0.102 0.543 0.824- 48 1.62 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 0.101 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 39 2.38 24 2.38 23 0.349 0.386 0.445- 32 2.35 4 2.35 25 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 0.599 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36 26 0.358 0.542 0.435- 43 1.62 27 2.38 6 2.38 38 2.39 27 0.611 0.539 0.307- 52 1.68 30 2.36 26 2.38 5 2.38 28 0.352 0.458 0.068- 36 2.34 33 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 0.603 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.309 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 33 2.36 13 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 2.39 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 0.588 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.70 43 0.363 0.595 0.519- 26 1.62 11 1.70 44 0.112 0.590 0.209- 59 1.01 6 1.67 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.048- 62 1.01 36 1.67 48 0.127 0.603 0.777- 63 0.98 17 1.62 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.00 21 1.69 51 0.871 0.591 0.536- 66 0.98 5 1.64 52 0.616 0.591 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.00 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 0.714- 72 1.01 41 1.69 59 0.011 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.091 0.624 0.703- 48 0.98 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.00 66 0.941 0.623 0.521- 51 0.98 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 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.431 0.754 0.662- 79 0.96 74 0.435 0.688 0.654- 42 1.70 11 1.74 75 0.782 0.680 0.716- 42 1.60 76 0.275 0.682 0.384- 11 1.63 77 0.553 0.678 0.889- 42 1.60 78 0.140 0.662 0.574- 11 1.76 79 0.436 0.792 0.659- 73 0.96 80 0.561 0.675 0.464- 11 1.71 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) 0.849474510 0.307627280 0.062908960 0.849809530 0.385183430 0.444628500 0.099553360 0.307421820 0.192980740 0.099976100 0.383487860 0.318449850 0.860157860 0.541717920 0.438778170 0.105533130 0.538401690 0.306297510 0.851479790 0.458627850 0.065719640 0.845562860 0.229715240 0.442271780 0.100756170 0.458884950 0.194635250 0.095478880 0.228961190 0.313827300 0.354503290 0.662203770 0.516147660 0.849695380 0.307951760 0.564981550 0.850372360 0.384151470 0.938512810 0.099932210 0.309237920 0.694120590 0.100433920 0.387833440 0.811871530 0.850491560 0.537450860 0.951152000 0.102267730 0.543048590 0.823534720 0.850869710 0.464106650 0.561767780 0.845647620 0.228972300 0.942667770 0.100556230 0.466843560 0.691961140 0.095887670 0.230190960 0.814759090 0.349164140 0.307535990 0.062781940 0.349443260 0.386277160 0.445077450 0.599044900 0.307783560 0.192992050 0.599493280 0.383883700 0.318702320 0.357712320 0.542452440 0.434722380 0.610741930 0.539248940 0.307474780 0.351912840 0.458256330 0.067875670 0.345428480 0.229920440 0.442125330 0.603421130 0.459383650 0.194878220 0.595495950 0.229257260 0.313893780 0.349144850 0.308546960 0.564049320 0.349843720 0.384143840 0.939355460 0.598950210 0.308425410 0.693549400 0.599654980 0.386536770 0.812352210 0.351678830 0.536529520 0.953612340 0.598901610 0.540753380 0.821801230 0.350217280 0.465252360 0.561548610 0.345764250 0.228938560 0.942792740 0.599996150 0.464849250 0.691696110 0.595527330 0.229677430 0.814576680 0.587847040 0.661860400 0.748381740 0.362831000 0.595272820 0.518764820 0.111899270 0.589639270 0.208946220 0.334676900 0.178479590 0.540733880 0.084366840 0.177256170 0.215956870 0.364241720 0.588768030 0.047508140 0.127055240 0.603406870 0.776665480 0.334469460 0.177413660 0.041105420 0.084645640 0.179488310 0.714094340 0.870514010 0.591427820 0.535756620 0.616407470 0.590854880 0.210757890 0.834409190 0.178296390 0.540950400 0.584649120 0.177620980 0.215804290 0.860780090 0.589795860 0.045045140 0.594217980 0.596426430 0.746439640 0.834569010 0.177402600 0.040901100 0.584636160 0.178780980 0.714463890 0.011173060 0.593631060 0.149407280 0.933543550 0.175072930 0.601167360 0.183300670 0.173689860 0.155798580 0.263347690 0.594256230 0.106287470 0.090807680 0.623570540 0.703326650 0.933537050 0.173806120 0.101019440 0.184116270 0.175723650 0.654302660 0.941190610 0.623200640 0.520917050 0.513879220 0.595050640 0.152751970 0.433831920 0.174790630 0.600740490 0.683640070 0.174057670 0.155676220 0.761032890 0.594744610 0.105464590 0.433477080 0.173912370 0.101229820 0.683925860 0.175281730 0.654418630 0.431139830 0.754416230 0.661805240 0.434874060 0.688280790 0.653607030 0.782343670 0.680404060 0.716136390 0.274768490 0.681601210 0.384397910 0.552689090 0.677994610 0.889183300 0.139743700 0.662167410 0.573571970 0.436193250 0.792285960 0.658834130 0.561293530 0.674630860 0.464098920 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) 0.84947451 0.30762728 0.06290896 0.84980953 0.38518343 0.44462850 0.09955336 0.30742182 0.19298074 0.09997610 0.38348786 0.31844985 0.86015786 0.54171792 0.43877817 0.10553313 0.53840169 0.30629751 0.85147979 0.45862785 0.06571964 0.84556286 0.22971524 0.44227178 0.10075617 0.45888495 0.19463525 0.09547888 0.22896119 0.31382730 0.35450329 0.66220377 0.51614766 0.84969538 0.30795176 0.56498155 0.85037236 0.38415147 0.93851281 0.09993221 0.30923792 0.69412059 0.10043392 0.38783344 0.81187153 0.85049156 0.53745086 0.95115200 0.10226773 0.54304859 0.82353472 0.85086971 0.46410665 0.56176778 0.84564762 0.22897230 0.94266777 0.10055623 0.46684356 0.69196114 0.09588767 0.23019096 0.81475909 0.34916414 0.30753599 0.06278194 0.34944326 0.38627716 0.44507745 0.59904490 0.30778356 0.19299205 0.59949328 0.38388370 0.31870232 0.35771232 0.54245244 0.43472238 0.61074193 0.53924894 0.30747478 0.35191284 0.45825633 0.06787567 0.34542848 0.22992044 0.44212533 0.60342113 0.45938365 0.19487822 0.59549595 0.22925726 0.31389378 0.34914485 0.30854696 0.56404932 0.34984372 0.38414384 0.93935546 0.59895021 0.30842541 0.69354940 0.59965498 0.38653677 0.81235221 0.35167883 0.53652952 0.95361234 0.59890161 0.54075338 0.82180123 0.35021728 0.46525236 0.56154861 0.34576425 0.22893856 0.94279274 0.59999615 0.46484925 0.69169611 0.59552733 0.22967743 0.81457668 0.58784704 0.66186040 0.74838174 0.36283100 0.59527282 0.51876482 0.11189927 0.58963927 0.20894622 0.33467690 0.17847959 0.54073388 0.08436684 0.17725617 0.21595687 0.36424172 0.58876803 0.04750814 0.12705524 0.60340687 0.77666548 0.33446946 0.17741366 0.04110542 0.08464564 0.17948831 0.71409434 0.87051401 0.59142782 0.53575662 0.61640747 0.59085488 0.21075789 0.83440919 0.17829639 0.54095040 0.58464912 0.17762098 0.21580429 0.86078009 0.58979586 0.04504514 0.59421798 0.59642643 0.74643964 0.83456901 0.17740260 0.04090110 0.58463616 0.17878098 0.71446389 0.01117306 0.59363106 0.14940728 0.93354355 0.17507293 0.60116736 0.18330067 0.17368986 0.15579858 0.26334769 0.59425623 0.10628747 0.09080768 0.62357054 0.70332665 0.93353705 0.17380612 0.10101944 0.18411627 0.17572365 0.65430266 0.94119061 0.62320064 0.52091705 0.51387922 0.59505064 0.15275197 0.43383192 0.17479063 0.60074049 0.68364007 0.17405767 0.15567622 0.76103289 0.59474461 0.10546459 0.43347708 0.17391237 0.10122982 0.68392586 0.17528173 0.65441863 0.43113983 0.75441623 0.66180524 0.43487406 0.68828079 0.65360703 0.78234367 0.68040406 0.71613639 0.27476849 0.68160121 0.38439791 0.55268909 0.67799461 0.88918330 0.13974370 0.66216741 0.57357197 0.43619325 0.79228596 0.65883413 0.56129353 0.67463086 0.46409892 position of ions in cartesian coordinates (Angst): 6.50960812 7.79103002 0.68176076 6.51217541 9.75523258 4.81855466 0.76288735 7.78582650 2.09138245 0.76612685 9.71229024 3.45112382 6.59147570 13.71965639 4.75515311 0.80871093 13.63566888 3.31942575 6.52497478 11.61530065 0.71222083 6.47963275 5.81781411 4.79301427 0.77210461 11.62181202 2.10931281 0.73166421 5.79871689 3.40102805 2.71659416 16.77110512 5.59362639 6.51130067 7.79924786 6.12285195 6.51648843 9.72909696 10.17090734 0.76579052 7.83182141 7.52236531 0.76963517 9.82234727 8.79846286 6.51740187 13.61158797 10.30788152 0.78368784 13.75335720 8.92485988 6.52029967 11.75405784 6.08802349 6.48028228 5.79899826 10.21593572 0.77057245 11.82337337 7.49896278 0.73479680 5.82986229 8.82975610 2.67567972 7.78871799 0.68038421 2.67781865 9.78293261 4.82342005 4.59054097 7.79498800 2.09150502 4.59397695 9.72231536 3.45385990 2.74118528 13.73825899 4.71119946 4.68017648 13.65712650 3.33218413 2.69674328 11.60589146 0.73558628 2.64705299 5.82301105 4.79142715 4.62407646 11.63444220 2.11194594 4.56334501 5.80621522 3.40174851 2.67553190 7.81432202 6.11274913 2.68088741 9.72890372 10.18003935 4.58981535 7.81124362 7.51617517 4.59521608 9.78950754 8.80367211 2.69495004 13.58825393 10.33454487 4.58944293 13.69522825 8.90607360 2.68375004 11.78307432 6.08564829 2.64962602 5.79814376 10.21729005 4.59783050 11.77286508 7.49609059 4.56358548 5.81685653 8.82777927 4.50473065 16.76240886 8.11040750 2.78041024 15.07599849 5.62198923 0.85749530 14.93332208 2.26440451 2.56466255 4.52020979 5.86007365 0.64651153 4.48922521 2.34038075 2.79122072 14.91125688 0.51485807 0.97363701 15.28200307 8.41692574 2.56307292 4.49321384 0.44547012 0.64864800 4.54575684 7.73882603 6.67083591 14.97861925 5.80613379 4.72359208 14.96410886 2.28403805 6.39416106 4.51557003 5.86242013 4.48022467 4.49846446 2.33872720 6.59624391 14.93728791 0.48816589 4.55355180 15.10521505 8.08936045 6.39538578 4.49293373 0.44325585 4.48012536 4.52784286 7.74283094 0.08562028 15.03441895 1.61916554 7.15383758 4.43393204 6.51500698 1.40465136 4.39890413 1.68842972 2.01805968 15.05025213 1.15186495 0.69586833 15.79267221 7.62213377 7.15378777 4.40184856 1.09477394 1.41090139 4.45041230 7.09084805 7.21243776 15.78330405 5.64531351 3.93790785 15.07037152 1.65541281 3.32449739 4.42678245 6.51038088 5.23880222 4.40821936 1.68710367 5.83187114 15.06262094 1.14294718 3.32177821 4.40453947 1.09705388 5.24099226 4.43922015 7.09210484 3.30386763 19.10649632 7.17215546 3.33248341 17.43153694 7.08330932 5.99517778 17.23204930 7.76095625 2.10557842 17.26236856 4.16582009 4.23531177 17.17102709 9.63631061 1.07086995 16.77018426 6.21594857 3.34259249 20.06559268 7.13995676 4.30124845 17.08583609 5.02956066 -------------------------------------------------------------------------------------------------------- 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 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2353 Maximum index for augmentation-charges 4214 (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) : 0.2101971E+04 (-0.1160269E+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 = 23796.77739771 -Hartree energ DENC = -37972.69152920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05743530 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01476818 eigenvalues EBANDS = -532.27428661 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.97113827 eV energy without entropy = 2101.95637009 energy(sigma->0) = 2101.96621555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.2243989E+04 (-0.2153838E+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 = 23796.77739771 -Hartree energ DENC = -37972.69152920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05743530 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01986479 eigenvalues EBANDS = -2776.26873293 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.01821143 eV energy without entropy = -142.03807622 energy(sigma->0) = -142.02483302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3242001E+03 (-0.3208884E+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 = 23796.77739771 -Hartree energ DENC = -37972.69152920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05743530 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02341544 eigenvalues EBANDS = -3100.42557306 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.21833179 eV energy without entropy = -466.19491635 energy(sigma->0) = -466.21052665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1282492E+02 (-0.1277327E+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 = 23796.77739771 -Hartree energ DENC = -37972.69152920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05743530 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02620340 eigenvalues EBANDS = -3113.24770493 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.04325162 eV energy without entropy = -479.01704822 energy(sigma->0) = -479.03451716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4535868E+00 (-0.4533756E+00) number of electron 326.0000286 magnetization augmentation part 12.2174424 magnetization Broyden mixing: rms(total) = 0.42685E+01 rms(broyden)= 0.42651E+01 rms(prec ) = 0.44551E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -37972.69152920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05743530 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02629068 eigenvalues EBANDS = -3113.70120448 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.49683845 eV energy without entropy = -479.47054777 energy(sigma->0) = -479.48807489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3201111E+02 (-0.1434276E+02) number of electron 326.0000251 magnetization augmentation part 9.4392783 magnetization Broyden mixing: rms(total) = 0.27073E+01 rms(broyden)= 0.27054E+01 rms(prec ) = 0.27668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9058 0.9058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38379.41980248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.37259114 PAW double counting = 19879.45646920 -19210.49805309 entropy T*S EENTRO = 0.01201900 eigenvalues EBANDS = -2695.06822822 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.48573253 eV energy without entropy = -447.49775153 energy(sigma->0) = -447.48973886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1030991E+01 (-0.6325015E+01) number of electron 326.0000260 magnetization augmentation part 9.1185582 magnetization Broyden mixing: rms(total) = 0.13681E+01 rms(broyden)= 0.13664E+01 rms(prec ) = 0.14376E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9933 1.1956 0.7910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38432.75577704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.37445875 PAW double counting = 26813.76314792 -26144.82599635 entropy T*S EENTRO = -0.01621273 eigenvalues EBANDS = -2646.71561568 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.51672322 eV energy without entropy = -448.50051049 energy(sigma->0) = -448.51131898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2520 total energy-change (2. order) : 0.1758643E+01 (-0.8624239E+00) number of electron 326.0000251 magnetization augmentation part 9.0192452 magnetization Broyden mixing: rms(total) = 0.10013E+01 rms(broyden)= 0.99885E+00 rms(prec ) = 0.10808E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0183 1.2799 1.2799 0.4950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38440.26976508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.95649368 PAW double counting = 30743.96129062 -30074.63747981 entropy T*S EENTRO = 0.01370762 eigenvalues EBANDS = -2640.44159927 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.75808033 eV energy without entropy = -446.77178795 energy(sigma->0) = -446.76264953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.1589964E+00 (-0.1667635E+01) number of electron 326.0000264 magnetization augmentation part 9.4210957 magnetization Broyden mixing: rms(total) = 0.55190E+00 rms(broyden)= 0.54774E+00 rms(prec ) = 0.63883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1368 2.2093 0.9615 0.9615 0.4149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38456.99858228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.25977306 PAW double counting = 32779.85316267 -32110.34642468 entropy T*S EENTRO = -0.01444336 eigenvalues EBANDS = -2625.01184125 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.59908392 eV energy without entropy = -446.58464056 energy(sigma->0) = -446.59426947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) : 0.6571739E+00 (-0.8457271E-01) number of electron 326.0000250 magnetization augmentation part 9.1385291 magnetization Broyden mixing: rms(total) = 0.48672E+00 rms(broyden)= 0.48324E+00 rms(prec ) = 0.54512E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0902 2.2685 1.0440 1.0440 0.7323 0.3619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38487.45381844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30636534 PAW double counting = 34856.04721190 -34186.77114589 entropy T*S EENTRO = -0.02039238 eigenvalues EBANDS = -2596.70940248 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94191002 eV energy without entropy = -445.92151765 energy(sigma->0) = -445.93511257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.5556726E-01 (-0.2891899E+00) number of electron 326.0000263 magnetization augmentation part 9.3284628 magnetization Broyden mixing: rms(total) = 0.41541E+00 rms(broyden)= 0.41154E+00 rms(prec ) = 0.48077E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0621 2.2980 1.3356 0.9528 0.9528 0.5150 0.3182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38492.72270132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64707950 PAW double counting = 34918.47375571 -34249.11404317 entropy T*S EENTRO = -0.01836921 eigenvalues EBANDS = -2591.81133619 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.88634276 eV energy without entropy = -445.86797355 energy(sigma->0) = -445.88021969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.8050603E-01 (-0.1607356E+00) number of electron 326.0000253 magnetization augmentation part 9.1481271 magnetization Broyden mixing: rms(total) = 0.25128E+00 rms(broyden)= 0.24803E+00 rms(prec ) = 0.28018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0940 2.0348 2.0348 0.9092 0.9092 0.9600 0.5063 0.3038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38491.34355591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83331432 PAW double counting = 34911.98140103 -34242.60108971 entropy T*S EENTRO = -0.05020569 eigenvalues EBANDS = -2593.28497269 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80583673 eV energy without entropy = -445.75563104 energy(sigma->0) = -445.78910150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2511659E-01 (-0.9549509E-01) number of electron 326.0000261 magnetization augmentation part 9.3023167 magnetization Broyden mixing: rms(total) = 0.29618E+00 rms(broyden)= 0.29432E+00 rms(prec ) = 0.34258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1401 2.4182 2.4182 0.9186 0.9186 0.8525 0.8525 0.4527 0.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38490.58562499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71701559 PAW double counting = 34700.48847698 -34031.00070057 entropy T*S EENTRO = -0.05460348 eigenvalues EBANDS = -2594.05478878 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.83095332 eV energy without entropy = -445.77634984 energy(sigma->0) = -445.81275216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.5166444E-01 (-0.3659218E-01) number of electron 326.0000256 magnetization augmentation part 9.2104894 magnetization Broyden mixing: rms(total) = 0.54577E-01 rms(broyden)= 0.50182E-01 rms(prec ) = 0.57193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1752 2.6403 2.5124 1.2005 0.8556 0.8556 0.8903 0.8903 0.4437 0.2881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38489.97884222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81816012 PAW double counting = 34605.36961179 -33935.86031249 entropy T*S EENTRO = -0.07702088 eigenvalues EBANDS = -2594.71015712 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77928888 eV energy without entropy = -445.70226799 energy(sigma->0) = -445.75361525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.9110822E-02 (-0.1490330E-02) number of electron 326.0000255 magnetization augmentation part 9.2133593 magnetization Broyden mixing: rms(total) = 0.62075E-01 rms(broyden)= 0.61866E-01 rms(prec ) = 0.70685E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1424 2.7442 2.4880 1.2352 0.9307 0.9307 0.7931 0.7931 0.7691 0.4509 0.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38489.72777496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85242414 PAW double counting = 34565.53323957 -33895.99903473 entropy T*S EENTRO = -0.07597266 eigenvalues EBANDS = -2595.03055298 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78839970 eV energy without entropy = -445.71242704 energy(sigma->0) = -445.76307548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1055609E-02 (-0.5346458E-03) number of electron 326.0000256 magnetization augmentation part 9.2232858 magnetization Broyden mixing: rms(total) = 0.25086E-01 rms(broyden)= 0.25015E-01 rms(prec ) = 0.29036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1338 2.9200 2.3981 1.3688 0.9979 0.9979 0.8913 0.7448 0.7448 0.6735 0.4457 0.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38490.10044103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88122119 PAW double counting = 34555.50380985 -33885.97072732 entropy T*S EENTRO = -0.07867686 eigenvalues EBANDS = -2594.68180183 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78734409 eV energy without entropy = -445.70866723 energy(sigma->0) = -445.76111847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1607155E-02 (-0.2119137E-03) number of electron 326.0000256 magnetization augmentation part 9.2274784 magnetization Broyden mixing: rms(total) = 0.92728E-02 rms(broyden)= 0.89175E-02 rms(prec ) = 0.11949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1743 2.9722 2.2545 2.2545 0.9100 0.9100 0.9235 0.9235 0.8128 0.8128 0.2886 0.4472 0.5827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38490.37238821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90926774 PAW double counting = 34554.75701623 -33885.22776694 entropy T*S EENTRO = -0.08028373 eigenvalues EBANDS = -2594.43406825 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78895125 eV energy without entropy = -445.70866752 energy(sigma->0) = -445.76219000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2553644E-02 (-0.4009185E-04) number of electron 326.0000257 magnetization augmentation part 9.2287502 magnetization Broyden mixing: rms(total) = 0.13522E-01 rms(broyden)= 0.13488E-01 rms(prec ) = 0.16309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2268 3.2117 2.5665 2.2967 0.9827 0.9827 1.0840 1.0840 0.7999 0.7999 0.8109 0.2886 0.4474 0.5938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38490.30753879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92085671 PAW double counting = 34558.65168178 -33889.12883160 entropy T*S EENTRO = -0.08063455 eigenvalues EBANDS = -2594.50631035 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79150489 eV energy without entropy = -445.71087034 energy(sigma->0) = -445.76462671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.2524401E-02 (-0.7238252E-04) number of electron 326.0000257 magnetization augmentation part 9.2324913 magnetization Broyden mixing: rms(total) = 0.22401E-01 rms(broyden)= 0.22383E-01 rms(prec ) = 0.26196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2227 3.4025 2.4306 2.4306 1.1890 1.1890 0.9676 0.9676 0.8067 0.8067 0.9010 0.2886 0.4474 0.6652 0.6253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38489.80254274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90705934 PAW double counting = 34543.79242262 -33874.26961415 entropy T*S EENTRO = -0.08083914 eigenvalues EBANDS = -2594.99978714 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79402929 eV energy without entropy = -445.71319015 energy(sigma->0) = -445.76708291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.1203982E-02 (-0.9601872E-04) number of electron 326.0000256 magnetization augmentation part 9.2216001 magnetization Broyden mixing: rms(total) = 0.20032E-01 rms(broyden)= 0.19775E-01 rms(prec ) = 0.22765E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2917 3.9273 2.6270 2.1098 2.1098 0.9972 0.9972 1.0344 1.0344 0.7977 0.7977 0.8296 0.7764 0.2886 0.4472 0.6013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38489.60611346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91318588 PAW double counting = 34549.57689788 -33880.05540721 entropy T*S EENTRO = -0.07887572 eigenvalues EBANDS = -2595.20419256 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79523327 eV energy without entropy = -445.71635756 energy(sigma->0) = -445.76894137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.9576142E-03 (-0.4659144E-04) number of electron 326.0000256 magnetization augmentation part 9.2294206 magnetization Broyden mixing: rms(total) = 0.73306E-02 rms(broyden)= 0.71782E-02 rms(prec ) = 0.84306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3167 4.2195 2.9211 2.4842 1.5638 1.2462 1.2462 0.9726 0.9726 0.9151 0.9151 0.8107 0.8107 0.2886 0.4472 0.6266 0.6266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38489.34965025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90342367 PAW double counting = 34548.56025244 -33879.03431921 entropy T*S EENTRO = -0.08019699 eigenvalues EBANDS = -2595.45497246 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79619089 eV energy without entropy = -445.71599390 energy(sigma->0) = -445.76945856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.4881369E-03 (-0.1752479E-04) number of electron 326.0000256 magnetization augmentation part 9.2263723 magnetization Broyden mixing: rms(total) = 0.23493E-02 rms(broyden)= 0.23084E-02 rms(prec ) = 0.26998E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 5.4397 3.0401 2.4900 1.6624 1.6624 0.9442 0.9442 1.0428 0.9690 0.9690 0.7898 0.7898 0.2886 0.4471 0.7193 0.6176 0.5964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38489.40440450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91355022 PAW double counting = 34557.14148727 -33887.61800905 entropy T*S EENTRO = -0.07984848 eigenvalues EBANDS = -2595.40872641 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79667902 eV energy without entropy = -445.71683054 energy(sigma->0) = -445.77006286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2794669E-03 (-0.8779396E-05) number of electron 326.0000256 magnetization augmentation part 9.2265842 magnetization Broyden mixing: rms(total) = 0.32381E-02 rms(broyden)= 0.32263E-02 rms(prec ) = 0.35848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3916 5.9995 3.1929 2.3925 2.0523 1.0608 1.0608 1.1290 1.1290 0.2886 0.9432 0.9432 0.8280 0.8280 0.4471 0.7478 0.7478 0.6295 0.6295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38489.35640002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91370876 PAW double counting = 34558.22760935 -33888.70497115 entropy T*S EENTRO = -0.08007270 eigenvalues EBANDS = -2595.45610466 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79695849 eV energy without entropy = -445.71688580 energy(sigma->0) = -445.77026759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1103967E-03 (-0.4784660E-05) number of electron 326.0000256 magnetization augmentation part 9.2260824 magnetization Broyden mixing: rms(total) = 0.21123E-02 rms(broyden)= 0.20867E-02 rms(prec ) = 0.24474E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4266 6.7005 3.1169 2.4184 1.8607 1.8607 1.0647 1.0647 0.9449 0.9449 1.0321 1.0321 0.2886 0.7895 0.7895 0.7780 0.7780 0.4471 0.5968 0.5968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38489.21729574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90732797 PAW double counting = 34555.41404992 -33885.89015878 entropy T*S EENTRO = -0.07984325 eigenvalues EBANDS = -2595.59042092 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79706889 eV energy without entropy = -445.71722564 energy(sigma->0) = -445.77045447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.6389221E-04 (-0.1649508E-05) number of electron 326.0000256 magnetization augmentation part 9.2263306 magnetization Broyden mixing: rms(total) = 0.13311E-02 rms(broyden)= 0.13309E-02 rms(prec ) = 0.15435E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4337 6.9814 3.0297 2.3763 2.3763 1.4216 1.4216 1.0636 1.0636 0.9469 0.9469 1.0017 1.0017 0.8002 0.8002 0.2886 0.4471 0.7498 0.7287 0.6142 0.6142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38489.20961210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90799515 PAW double counting = 34554.53047883 -33885.00696313 entropy T*S EENTRO = -0.07988124 eigenvalues EBANDS = -2595.59842222 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79713278 eV energy without entropy = -445.71725154 energy(sigma->0) = -445.77050570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6682785E-04 (-0.5355482E-06) number of electron 326.0000256 magnetization augmentation part 9.2261944 magnetization Broyden mixing: rms(total) = 0.21842E-02 rms(broyden)= 0.21830E-02 rms(prec ) = 0.25177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 7.4077 3.1406 2.5613 2.5613 1.5268 1.5268 1.0544 1.0544 0.9536 0.9536 1.1216 0.9844 0.9844 0.2886 0.7975 0.7975 0.4471 0.7568 0.7568 0.6022 0.6022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38489.16742782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90700919 PAW double counting = 34554.11625115 -33884.59199577 entropy T*S EENTRO = -0.07983038 eigenvalues EBANDS = -2595.64047789 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79719961 eV energy without entropy = -445.71736923 energy(sigma->0) = -445.77058948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.3635958E-04 (-0.3211782E-06) number of electron 326.0000256 magnetization augmentation part 9.2267830 magnetization Broyden mixing: rms(total) = 0.34492E-03 rms(broyden)= 0.31172E-03 rms(prec ) = 0.34797E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4891 7.5852 2.9933 2.9933 2.5617 1.7511 1.7511 1.1188 1.1188 0.9707 0.9707 0.2886 1.0329 1.0329 0.8882 0.8882 0.8013 0.8013 0.4471 0.7798 0.7798 0.6023 0.6023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38489.15090677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90671908 PAW double counting = 34554.05555913 -33884.53094582 entropy T*S EENTRO = -0.07992893 eigenvalues EBANDS = -2595.65700458 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79723597 eV energy without entropy = -445.71730704 energy(sigma->0) = -445.77059299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2079758E-04 (-0.2627102E-06) number of electron 326.0000256 magnetization augmentation part 9.2269701 magnetization Broyden mixing: rms(total) = 0.55684E-03 rms(broyden)= 0.55048E-03 rms(prec ) = 0.62817E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4848 7.6888 3.4182 2.9111 2.4244 1.9062 1.1745 1.1745 1.3642 1.0462 1.0462 0.9520 0.9520 0.2886 1.0212 1.0212 0.9842 0.7948 0.7948 0.4471 0.7684 0.7684 0.6023 0.6023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38489.14441695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90705531 PAW double counting = 34554.09762095 -33884.57310974 entropy T*S EENTRO = -0.07996523 eigenvalues EBANDS = -2595.66371303 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79725677 eV energy without entropy = -445.71729153 energy(sigma->0) = -445.77060169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.9377934E-05 (-0.8332395E-07) number of electron 326.0000256 magnetization augmentation part 9.2269701 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23796.77739771 -Hartree energ DENC = -38489.13931986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90733982 PAW double counting = 34554.46927513 -33884.94506605 entropy T*S EENTRO = -0.07994388 eigenvalues EBANDS = -2595.66882323 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79726614 eV energy without entropy = -445.71732226 energy(sigma->0) = -445.77061818 -------------------------------------------------------------------------------------------------------- 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 -89.9226 2 -89.9308 3 -89.9169 4 -89.9057 5 -90.0849 6 -90.1027 7 -89.7882 8 -90.2615 9 -89.7924 10 -90.2526 11 -89.8413 12 -89.8806 13 -89.9169 14 -89.9027 15 -89.9865 16 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-.207E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50961 7.79103 0.68176 -0.003988 0.017657 0.011045 6.51218 9.75523 4.81855 -0.001406 0.008373 -0.002232 0.76289 7.78583 2.09138 -0.009720 0.018089 0.002156 0.76613 9.71229 3.45112 -0.023742 -0.002062 0.012610 6.59148 13.71966 4.75515 -0.015376 0.057406 0.054630 0.80871 13.63567 3.31943 0.111331 0.023573 0.015550 6.52497 11.61530 0.71222 -0.002305 -0.010521 -0.024648 6.47963 5.81781 4.79301 0.001084 -0.011717 -0.007266 0.77210 11.62181 2.10931 0.011011 -0.044061 -0.056188 0.73166 5.79872 3.40103 -0.000691 -0.000585 -0.000683 2.71659 16.77111 5.59363 -0.101222 -0.009635 -0.023874 6.51130 7.79925 6.12285 0.000196 0.008802 0.009156 6.51649 9.72910 10.17091 0.003425 0.001737 -0.014480 0.76579 7.83182 7.52237 -0.005891 -0.006241 -0.017628 0.76964 9.82235 8.79846 -0.003536 -0.015829 0.027485 6.51740 13.61159 10.30788 0.033799 0.042127 -0.026773 0.78369 13.75336 8.92486 0.027883 0.057883 -0.061148 6.52030 11.75406 6.08802 -0.005242 -0.013004 0.000410 6.48028 5.79900 10.21594 0.001872 0.003716 -0.001932 0.77057 11.82337 7.49896 -0.018077 0.005627 0.025776 0.73480 5.82986 8.82976 -0.001723 -0.004646 0.005011 2.67568 7.78872 0.68038 0.007564 0.003754 0.015376 2.67782 9.78293 4.82342 0.014821 -0.039223 -0.056791 4.59054 7.79499 2.09151 0.012437 0.016314 -0.002205 4.59398 9.72232 3.45386 0.029743 -0.008672 -0.006028 2.74119 13.73826 4.71120 0.032880 0.032220 0.078821 4.68018 13.65713 3.33218 -0.098692 0.101606 0.049522 2.69674 11.60589 0.73559 0.023362 -0.022727 0.022597 2.64705 5.82301 4.79143 0.002118 -0.012661 -0.011524 4.62408 11.63444 2.11195 -0.006799 -0.001859 0.015100 4.56335 5.80622 3.40175 0.001683 0.006547 -0.003044 2.67553 7.81432 6.11275 0.005199 -0.031653 0.035082 2.68089 9.72890 10.18004 0.011653 0.014652 -0.020395 4.58982 7.81124 7.51618 0.009265 0.011873 -0.002182 4.59522 9.78951 8.80367 0.015008 -0.006954 0.025257 2.69495 13.58825 10.33454 -0.008463 0.031826 0.009589 4.58944 13.69523 8.90607 -0.008978 0.080501 -0.036959 2.68375 11.78307 6.08565 0.016012 0.063307 -0.010451 2.64963 5.79814 10.21729 0.000517 -0.016409 -0.007836 4.59783 11.77287 7.49609 0.020732 0.021905 0.016209 4.56359 5.81686 8.82778 0.003872 -0.005829 0.002217 4.50473 16.76241 8.11041 -0.043536 0.077880 -0.040495 2.78041 15.07600 5.62199 0.016971 -0.139599 -0.174636 0.85750 14.93332 2.26440 -0.031175 -0.002676 0.004692 2.56466 4.52021 5.86007 -0.010748 0.015764 0.002644 0.64651 4.48923 2.34038 -0.000765 0.010489 0.013457 2.79122 14.91126 0.51486 0.011687 0.000893 0.021370 0.97364 15.28200 8.41693 -0.014744 -0.180597 0.151575 2.56307 4.49321 0.44547 -0.005372 0.000556 -0.009164 0.64865 4.54576 7.73883 -0.004622 0.014142 0.009254 6.67084 14.97862 5.80613 -0.067846 -0.195606 -0.003456 4.72359 14.96411 2.28404 -0.003224 -0.038849 0.018597 6.39416 4.51557 5.86242 -0.004226 0.005794 -0.009288 4.48022 4.49846 2.33873 -0.002820 0.009058 0.013265 6.59624 14.93729 0.48817 0.011475 0.000656 -0.011910 4.55355 15.10522 8.08936 -0.002290 -0.015152 0.018448 6.39539 4.49293 0.44326 -0.000093 0.009309 -0.015618 4.48013 4.52784 7.74283 -0.002859 0.008203 0.011145 0.08562 15.03442 1.61917 -0.008135 0.024235 -0.028025 7.15384 4.43393 6.51501 0.007952 -0.004563 0.005195 1.40465 4.39890 1.68843 0.007641 -0.002075 -0.002817 2.01806 15.05025 1.15186 -0.018731 0.005329 0.011291 0.69587 15.79267 7.62213 0.143209 0.101555 -0.213564 7.15379 4.40185 1.09477 0.005180 -0.004642 0.003483 1.41090 4.45041 7.09085 0.007921 0.005553 -0.004277 7.21244 15.78330 5.64531 0.079233 0.158643 0.012049 3.93791 15.07037 1.65541 0.028106 -0.005396 -0.012487 3.32450 4.42678 6.51038 0.009370 0.010335 0.004230 5.23880 4.40822 1.68710 0.003329 -0.004866 -0.002078 5.83187 15.06262 1.14295 0.000123 0.004526 0.015840 3.32178 4.40454 1.09705 0.005465 -0.005090 0.003704 5.24099 4.43922 7.09210 0.007876 -0.004545 -0.003305 3.30387 19.10650 7.17216 -0.052610 -0.519794 -0.038844 3.33248 17.43154 7.08331 0.036733 0.033808 0.092492 5.99518 17.23205 7.76096 -0.181855 -0.001344 0.060365 2.10558 17.26237 4.16582 0.042271 0.033143 0.140761 4.23531 17.17103 9.63631 0.010551 -0.019091 -0.127072 1.07087 16.77018 6.21595 0.170095 -0.048220 0.028396 3.34259 20.06559 7.13996 0.009000 0.635177 0.038245 4.30125 17.08584 5.02956 -0.240152 -0.338152 -0.022798 ----------------------------------------------------------------------------------- total drift: 0.030778 0.015387 0.078383 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7972661431 eV energy without entropy= -445.7173222600 energy(sigma->0) = -445.77061818 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.928 0.061 1.712 3 0.725 0.925 0.057 1.706 4 0.723 0.934 0.062 1.719 5 0.706 0.918 0.169 1.794 6 0.714 0.917 0.154 1.785 7 0.727 0.939 0.059 1.726 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.059 1.725 10 0.706 0.916 0.149 1.771 11 0.592 0.881 0.451 1.924 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.726 0.922 0.057 1.704 15 0.724 0.918 0.060 1.702 16 0.716 0.912 0.153 1.782 17 0.707 0.911 0.179 1.797 18 0.726 0.919 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 0.913 0.148 1.768 22 0.724 0.925 0.057 1.707 23 0.723 0.927 0.061 1.712 24 0.725 0.923 0.056 1.704 25 0.723 0.932 0.062 1.718 26 0.705 0.917 0.182 1.803 27 0.715 0.908 0.152 1.775 28 0.727 0.942 0.060 1.728 29 0.706 0.914 0.148 1.768 30 0.727 0.936 0.059 1.722 31 0.706 0.915 0.148 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 1.706 36 0.716 0.917 0.154 1.787 37 0.706 0.910 0.175 1.790 38 0.727 0.918 0.055 1.700 39 0.706 0.917 0.149 1.773 40 0.726 0.916 0.055 1.697 41 0.706 0.914 0.149 1.769 42 0.628 0.944 0.474 2.046 43 1.241 2.956 0.005 4.203 44 1.248 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.241 2.955 0.009 4.205 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.944 0.010 4.198 52 1.247 2.937 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.937 0.009 4.193 56 1.238 2.967 0.005 4.209 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 0.140 0.006 0.000 0.146 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 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 0.137 0.007 0.001 0.145 74 1.014 2.053 0.006 3.074 75 1.475 3.746 0.006 5.226 76 1.474 3.748 0.005 5.227 77 1.474 3.747 0.006 5.227 78 1.471 3.740 0.003 5.213 79 1.471 3.751 0.007 5.229 80 1.478 3.714 0.004 5.196 -------------------------------------------------- tot 61.81 110.31 5.01 177.14 total amount of memory used by VASP MPI-rank0 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. 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): 780.422 User time (sec): 778.474 System time (sec): 1.948 Elapsed time (sec): 780.572 Maximum memory used (kb): 1606188. Average memory used (kb): N/A Minor page faults: 180945 Major page faults: 0 Voluntary context switches: 8274