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 19:24:16 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.69 26 2.35 5 2.35 9 2.36 7 0.850 0.459 0.065- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.338 0.656 0.525- 76 1.59 78 1.62 43 1.63 74 1.68 12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.38 16 0.850 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36 17 0.100 0.541 0.823- 48 1.66 16 2.35 36 2.35 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.37 38 2.38 15 2.38 17 2.39 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.432- 43 1.65 27 2.35 6 2.35 38 2.38 27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.37 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.35 37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.601 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69 43 0.358 0.592 0.520- 11 1.63 26 1.65 44 0.112 0.590 0.212- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.121 0.598 0.748- 63 0.98 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.522- 66 0.98 5 1.66 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.594 0.594 0.743- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.023 0.622 0.738- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.942 0.621 0.519- 51 0.98 67 0.513 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.455 0.724 0.641- 74 1.04 74 0.460 0.683 0.638- 73 1.04 11 1.68 42 1.69 75 0.802 0.674 0.721- 42 1.61 76 0.376 0.680 0.392- 11 1.59 77 0.561 0.681 0.877- 42 1.60 78 0.132 0.669 0.543- 11 1.62 79 0.438 0.792 0.656- 80 1.64 80 0.573 0.782 0.541- 79 1.64 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) 0.848218970 0.306923410 0.063214690 0.848517560 0.385150430 0.444827670 0.098080490 0.306873370 0.193052320 0.098309300 0.383138950 0.317886200 0.854675550 0.540937260 0.435602370 0.103146120 0.537338610 0.308169600 0.849957110 0.458508180 0.064766820 0.844671320 0.229109310 0.442049950 0.099452290 0.458408140 0.193072850 0.094614040 0.228394990 0.314149800 0.337657280 0.656410620 0.525072680 0.848456830 0.307531750 0.564460570 0.849152010 0.383454790 0.939067930 0.098534420 0.307866170 0.693511800 0.099299590 0.385982090 0.812165880 0.850208160 0.537248580 0.948654770 0.100062190 0.541190000 0.823195750 0.850075990 0.464031700 0.562838760 0.844721960 0.228337580 0.942643840 0.098867900 0.464838110 0.693226690 0.094788620 0.229157260 0.814986710 0.348040850 0.306891400 0.063248830 0.348500300 0.385117960 0.444635010 0.598116260 0.306850210 0.192888450 0.598726490 0.383087660 0.317768440 0.354913940 0.538836210 0.432453340 0.606143490 0.537642730 0.307965520 0.349643330 0.458157240 0.066133010 0.344717660 0.228989900 0.441973020 0.600589220 0.458553890 0.193181570 0.594684620 0.228430690 0.314074660 0.348367950 0.307467180 0.564272680 0.349027670 0.383441630 0.939413750 0.598357800 0.307717330 0.693413120 0.598992100 0.385615150 0.812284990 0.347898600 0.536559480 0.950775000 0.597060630 0.538697320 0.825109770 0.348988830 0.463578170 0.563562000 0.344697800 0.228312360 0.942734270 0.599639420 0.463863530 0.692183410 0.594690620 0.229110860 0.814964160 0.600639050 0.657877730 0.742818710 0.358210860 0.592466340 0.519558910 0.111530270 0.589692640 0.212397010 0.333828570 0.177742500 0.541320440 0.083581260 0.176714300 0.216013550 0.361901520 0.588720910 0.046372070 0.121173210 0.597750080 0.747695530 0.333669850 0.176707620 0.041054150 0.083855420 0.178225770 0.714759910 0.848109250 0.594880340 0.522088980 0.613886610 0.589528340 0.211210200 0.833697880 0.177937650 0.541582130 0.583782500 0.176745300 0.215960300 0.861672910 0.589528180 0.044407150 0.593701800 0.593714690 0.743487690 0.833806070 0.176754190 0.041015480 0.583741870 0.178133720 0.714893350 0.011791300 0.593160720 0.151986120 0.932965500 0.174686590 0.601764290 0.182572060 0.173275530 0.155828490 0.261998060 0.593373730 0.106069350 0.022989130 0.622093280 0.737678390 0.932726630 0.173361380 0.101294430 0.183205580 0.174828430 0.654691960 0.941765630 0.621166760 0.519486480 0.512840720 0.593313510 0.151870280 0.433000720 0.174459990 0.601549180 0.682718340 0.173331980 0.155722320 0.761920730 0.593646080 0.104885220 0.432639080 0.173298920 0.101272950 0.683068880 0.174813360 0.654778850 0.454597050 0.724052660 0.640628350 0.460233790 0.682906290 0.638124070 0.801858180 0.673804430 0.721260530 0.375623310 0.680338050 0.391811350 0.560656440 0.680711400 0.877096320 0.131961140 0.669114870 0.543121790 0.438006240 0.792246950 0.656203970 0.572849930 0.781576890 0.540838460 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) 0.84821897 0.30692341 0.06321469 0.84851756 0.38515043 0.44482767 0.09808049 0.30687337 0.19305232 0.09830930 0.38313895 0.31788620 0.85467555 0.54093726 0.43560237 0.10314612 0.53733861 0.30816960 0.84995711 0.45850818 0.06476682 0.84467132 0.22910931 0.44204995 0.09945229 0.45840814 0.19307285 0.09461404 0.22839499 0.31414980 0.33765728 0.65641062 0.52507268 0.84845683 0.30753175 0.56446057 0.84915201 0.38345479 0.93906793 0.09853442 0.30786617 0.69351180 0.09929959 0.38598209 0.81216588 0.85020816 0.53724858 0.94865477 0.10006219 0.54119000 0.82319575 0.85007599 0.46403170 0.56283876 0.84472196 0.22833758 0.94264384 0.09886790 0.46483811 0.69322669 0.09478862 0.22915726 0.81498671 0.34804085 0.30689140 0.06324883 0.34850030 0.38511796 0.44463501 0.59811626 0.30685021 0.19288845 0.59872649 0.38308766 0.31776844 0.35491394 0.53883621 0.43245334 0.60614349 0.53764273 0.30796552 0.34964333 0.45815724 0.06613301 0.34471766 0.22898990 0.44197302 0.60058922 0.45855389 0.19318157 0.59468462 0.22843069 0.31407466 0.34836795 0.30746718 0.56427268 0.34902767 0.38344163 0.93941375 0.59835780 0.30771733 0.69341312 0.59899210 0.38561515 0.81228499 0.34789860 0.53655948 0.95077500 0.59706063 0.53869732 0.82510977 0.34898883 0.46357817 0.56356200 0.34469780 0.22831236 0.94273427 0.59963942 0.46386353 0.69218341 0.59469062 0.22911086 0.81496416 0.60063905 0.65787773 0.74281871 0.35821086 0.59246634 0.51955891 0.11153027 0.58969264 0.21239701 0.33382857 0.17774250 0.54132044 0.08358126 0.17671430 0.21601355 0.36190152 0.58872091 0.04637207 0.12117321 0.59775008 0.74769553 0.33366985 0.17670762 0.04105415 0.08385542 0.17822577 0.71475991 0.84810925 0.59488034 0.52208898 0.61388661 0.58952834 0.21121020 0.83369788 0.17793765 0.54158213 0.58378250 0.17674530 0.21596030 0.86167291 0.58952818 0.04440715 0.59370180 0.59371469 0.74348769 0.83380607 0.17675419 0.04101548 0.58374187 0.17813372 0.71489335 0.01179130 0.59316072 0.15198612 0.93296550 0.17468659 0.60176429 0.18257206 0.17327553 0.15582849 0.26199806 0.59337373 0.10606935 0.02298913 0.62209328 0.73767839 0.93272663 0.17336138 0.10129443 0.18320558 0.17482843 0.65469196 0.94176563 0.62116676 0.51948648 0.51284072 0.59331351 0.15187028 0.43300072 0.17445999 0.60154918 0.68271834 0.17333198 0.15572232 0.76192073 0.59364608 0.10488522 0.43263908 0.17329892 0.10127295 0.68306888 0.17481336 0.65477885 0.45459705 0.72405266 0.64062835 0.46023379 0.68290629 0.63812407 0.80185818 0.67380443 0.72126053 0.37562331 0.68033805 0.39181135 0.56065644 0.68071140 0.87709632 0.13196114 0.66911487 0.54312179 0.43800624 0.79224695 0.65620397 0.57284993 0.78157689 0.54083846 position of ions in cartesian coordinates (Angst): 6.49998679 7.77320367 0.68507403 6.50227491 9.75439682 4.82071311 0.75160060 7.77193634 2.09215819 0.75335400 9.70345368 3.44501540 6.54946421 13.69988523 4.72073614 0.79041903 13.60874510 3.33971408 6.51330633 11.61226987 0.70189487 6.47280079 5.80246821 4.79061024 0.76211284 11.60973624 2.09238067 0.72503685 5.78437720 3.40452306 2.58750150 16.62438664 5.69034915 6.50180953 7.78861061 6.11720596 6.50713677 9.71145270 10.17692332 0.75507911 7.79708019 7.51576769 0.76094269 9.77545961 8.80165280 6.51523015 13.60646499 10.28081839 0.76678657 13.70628618 8.92118637 6.51421732 11.75215964 6.09962998 6.47318885 5.78292322 10.21567638 0.75763460 11.77258294 7.51267788 0.72637467 5.80368260 8.83222287 2.66707184 7.77239297 0.68544402 2.67059265 9.75357448 4.81862521 4.58342471 7.77134979 2.09038228 4.58810097 9.70215469 3.44373920 2.71974101 13.64667362 4.68660928 4.64493818 13.61644731 3.33750241 2.67935180 11.60338189 0.71670062 2.64160590 5.79944401 4.78977653 4.60237525 11.61342753 2.09355890 4.55712771 5.78528134 3.40370875 2.66957844 7.78697529 6.11516974 2.67463394 9.71111941 10.18067106 4.58527566 7.79331064 7.51469827 4.59013636 9.76616641 8.80294363 2.66598176 13.58901270 10.30379588 4.57533531 13.64315607 8.94192911 2.67433630 11.74067345 6.10746792 2.64145371 5.78228449 10.21665639 4.59509684 11.74790053 7.50137158 4.55717369 5.80250746 8.83197849 4.60275710 16.66154297 8.05011949 2.74500564 15.00492102 5.63059499 0.85466761 14.93467374 2.30180162 2.55816171 4.50154210 5.86643035 0.64049155 4.47550170 2.34099500 2.77328754 14.91006351 0.50254618 0.92856243 15.13873808 8.10297086 2.55694543 4.47533253 0.44491450 0.64259247 4.51378150 7.74603898 6.49914599 15.06605847 5.65801402 4.70427448 14.93051264 2.28893985 6.38871022 4.50648451 5.86926635 4.47358368 4.47628682 2.34041792 6.60308568 14.93050859 0.48125183 4.54959626 15.03653698 8.05736940 6.38953930 4.47651197 0.44449542 4.47327232 4.51145022 7.74748511 0.09035791 15.02250703 1.64711310 7.14940792 4.42414752 6.52147607 1.39906795 4.38841073 1.68875386 2.00771733 15.02790176 1.14950112 0.17616800 15.75525883 7.99441251 7.14757744 4.39058498 1.09775407 1.40392268 4.42773978 7.09506699 7.21684420 15.73179360 5.62981005 3.92994972 15.02637662 1.64585771 3.31812782 4.41840860 6.51914487 5.23173891 4.38984039 1.68760327 5.83867475 15.03479935 1.13666840 3.31535653 4.38900311 1.09752129 5.23442513 4.42735812 7.09600864 3.48362265 18.33750248 6.94265599 3.52681756 17.29542128 6.91551646 6.14471942 17.06490576 7.81648789 2.87843899 17.23037752 4.24616147 4.29636637 17.23983306 9.50532086 1.01123141 16.94613702 5.88595205 3.35648562 20.06460471 7.11145304 4.38980630 19.79437263 5.86120701 -------------------------------------------------------------------------------------------------------- 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 810208. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9193. 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 2345 Maximum index for augmentation-charges 4212 (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) : 0.2097149E+04 (-0.1159965E+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 = 22055.49034761 -Hartree energ DENC = -36238.19606886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79279321 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02644069 eigenvalues EBANDS = -530.05184717 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.14901836 eV energy without entropy = 2097.12257767 energy(sigma->0) = 2097.14020480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2238051E+04 (-0.2151421E+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 = 22055.49034761 -Hartree energ DENC = -36238.19606886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79279321 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00395490 eigenvalues EBANDS = -2768.08052087 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.90214112 eV energy without entropy = -140.90609602 energy(sigma->0) = -140.90345942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3211025E+03 (-0.3174254E+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 = 22055.49034761 -Hartree energ DENC = -36238.19606886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79279321 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00654086 eigenvalues EBANDS = -3089.18562508 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.00465937 eV energy without entropy = -462.01120024 energy(sigma->0) = -462.00683966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1360382E+02 (-0.1340250E+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 = 22055.49034761 -Hartree energ DENC = -36238.19606886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79279321 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02780539 eigenvalues EBANDS = -3102.75510146 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.60848200 eV energy without entropy = -475.58067661 energy(sigma->0) = -475.59921354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5050640E+00 (-0.5046794E+00) number of electron 325.9999683 magnetization augmentation part 12.3507941 magnetization Broyden mixing: rms(total) = 0.43409E+01 rms(broyden)= 0.43379E+01 rms(prec ) = 0.45465E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36238.19606886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79279321 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02876609 eigenvalues EBANDS = -3103.25920477 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.11354601 eV energy without entropy = -476.08477992 energy(sigma->0) = -476.10395731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1933342E+02 (-0.1952178E+02) number of electron 325.9999700 magnetization augmentation part 7.8809011 magnetization Broyden mixing: rms(total) = 0.41016E+01 rms(broyden)= 0.40997E+01 rms(prec ) = 0.45005E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5412 0.5412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36625.01588293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.10920653 PAW double counting = 19965.88980002 -19297.51281557 entropy T*S EENTRO = 0.01921502 eigenvalues EBANDS = -2717.64186895 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.78012408 eV energy without entropy = -456.79933909 energy(sigma->0) = -456.78652908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.4559543E+01 (-0.4228327E+01) number of electron 325.9999722 magnetization augmentation part 9.6027089 magnetization Broyden mixing: rms(total) = 0.21910E+01 rms(broyden)= 0.21885E+01 rms(prec ) = 0.23324E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7636 1.1627 0.3645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36663.80056757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.52247552 PAW double counting = 23602.32255128 -22931.90426048 entropy T*S EENTRO = -0.02162755 eigenvalues EBANDS = -2674.71137398 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.22058096 eV energy without entropy = -452.19895341 energy(sigma->0) = -452.21337177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.6865452E+01 (-0.9847146E+00) number of electron 325.9999721 magnetization augmentation part 9.3797276 magnetization Broyden mixing: rms(total) = 0.10599E+01 rms(broyden)= 0.10576E+01 rms(prec ) = 0.11228E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0131 0.3827 0.9541 1.7024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36708.70869778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.37424282 PAW double counting = 29121.75266615 -28452.26357115 entropy T*S EENTRO = -0.07350209 eigenvalues EBANDS = -2626.80848901 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35512924 eV energy without entropy = -445.28162715 energy(sigma->0) = -445.33062854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1399702E+00 (-0.1249552E+01) number of electron 325.9999734 magnetization augmentation part 8.9442637 magnetization Broyden mixing: rms(total) = 0.91233E+00 rms(broyden)= 0.90564E+00 rms(prec ) = 0.94534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9112 1.6898 0.9640 0.4083 0.5826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36737.20425956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.06992551 PAW double counting = 33718.69574413 -33049.82642033 entropy T*S EENTRO = 0.00321645 eigenvalues EBANDS = -2602.60552742 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49509941 eV energy without entropy = -445.49831585 energy(sigma->0) = -445.49617156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.7394363E+00 (-0.9416747E-01) number of electron 325.9999727 magnetization augmentation part 8.9508155 magnetization Broyden mixing: rms(total) = 0.67699E+00 rms(broyden)= 0.67647E+00 rms(prec ) = 0.71195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1924 1.9841 1.9841 0.9935 0.3922 0.6080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36743.91661123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.53986749 PAW double counting = 34132.99567732 -33463.88040041 entropy T*S EENTRO = 0.00326962 eigenvalues EBANDS = -2595.86968775 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.75566314 eV energy without entropy = -444.75893276 energy(sigma->0) = -444.75675302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.1652318E+01 (-0.2226086E+01) number of electron 325.9999720 magnetization augmentation part 9.7488169 magnetization Broyden mixing: rms(total) = 0.13836E+01 rms(broyden)= 0.13736E+01 rms(prec ) = 0.15136E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9851 2.1888 1.0865 1.0865 0.3805 0.5843 0.5843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36761.13041271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.92424679 PAW double counting = 34277.94326158 -33608.11761735 entropy T*S EENTRO = -0.00851896 eigenvalues EBANDS = -2581.39116272 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.40798156 eV energy without entropy = -446.39946260 energy(sigma->0) = -446.40514191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2222984E+01 (-0.1050343E+00) number of electron 325.9999726 magnetization augmentation part 9.1430425 magnetization Broyden mixing: rms(total) = 0.14420E+00 rms(broyden)= 0.96318E-01 rms(prec ) = 0.10241E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9878 2.3935 1.1526 1.1526 0.7845 0.3737 0.5289 0.5289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36759.91855091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05324201 PAW double counting = 35058.56431393 -34389.11344891 entropy T*S EENTRO = -0.02778777 eigenvalues EBANDS = -2581.11498795 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18499778 eV energy without entropy = -444.15721001 energy(sigma->0) = -444.17573519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1650355E+00 (-0.2110177E-01) number of electron 325.9999726 magnetization augmentation part 9.1574787 magnetization Broyden mixing: rms(total) = 0.59708E-01 rms(broyden)= 0.58661E-01 rms(prec ) = 0.64470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9558 2.2882 1.5563 0.8018 0.8018 0.8093 0.5086 0.5086 0.3718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36764.96600283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27227848 PAW double counting = 35222.67420626 -34553.21472612 entropy T*S EENTRO = -0.01822035 eigenvalues EBANDS = -2576.46979058 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35003332 eV energy without entropy = -444.33181297 energy(sigma->0) = -444.34395987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6799862E-02 (-0.1181692E-02) number of electron 325.9999727 magnetization augmentation part 9.1504574 magnetization Broyden mixing: rms(total) = 0.40290E-01 rms(broyden)= 0.40040E-01 rms(prec ) = 0.42814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1074 2.3999 2.3999 0.9830 0.9830 0.8892 0.8892 0.5248 0.5248 0.3732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36765.12313869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24369620 PAW double counting = 35124.55234869 -34455.05927618 entropy T*S EENTRO = -0.01817448 eigenvalues EBANDS = -2576.32451054 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35683318 eV energy without entropy = -444.33865870 energy(sigma->0) = -444.35077502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.7121675E-02 (-0.9233883E-03) number of electron 325.9999726 magnetization augmentation part 9.1602344 magnetization Broyden mixing: rms(total) = 0.36614E-01 rms(broyden)= 0.36579E-01 rms(prec ) = 0.41318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1224 2.5365 2.5365 1.1597 1.1597 0.7934 0.7934 0.8250 0.5236 0.5236 0.3730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36767.56244926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31889886 PAW double counting = 34962.40336718 -34292.83823892 entropy T*S EENTRO = -0.01991862 eigenvalues EBANDS = -2574.03783591 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36395486 eV energy without entropy = -444.34403623 energy(sigma->0) = -444.35731532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.7327848E-03 (-0.3138659E-03) number of electron 325.9999727 magnetization augmentation part 9.1409093 magnetization Broyden mixing: rms(total) = 0.17016E-01 rms(broyden)= 0.16410E-01 rms(prec ) = 0.18258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0702 2.5737 2.5737 1.1626 1.1626 0.8334 0.8334 0.7314 0.3727 0.5377 0.5377 0.4528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36768.26789336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36355580 PAW double counting = 34946.95109487 -34277.38847017 entropy T*S EENTRO = -0.01896180 eigenvalues EBANDS = -2573.37623480 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36468764 eV energy without entropy = -444.34572584 energy(sigma->0) = -444.35836704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1288776E-02 (-0.7498529E-04) number of electron 325.9999727 magnetization augmentation part 9.1440465 magnetization Broyden mixing: rms(total) = 0.89483E-02 rms(broyden)= 0.89464E-02 rms(prec ) = 0.10482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1284 2.5315 2.5315 1.6771 1.0697 1.0697 0.9215 0.8197 0.8197 0.6781 0.5249 0.5249 0.3729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36768.56392532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36634150 PAW double counting = 34932.97222696 -34263.40640231 entropy T*S EENTRO = -0.01864626 eigenvalues EBANDS = -2573.08779281 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36597642 eV energy without entropy = -444.34733016 energy(sigma->0) = -444.35976100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1583618E-02 (-0.4846539E-04) number of electron 325.9999727 magnetization augmentation part 9.1396906 magnetization Broyden mixing: rms(total) = 0.17097E-01 rms(broyden)= 0.17053E-01 rms(prec ) = 0.18786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1393 2.5709 2.5709 1.9031 1.1594 1.1594 0.8268 0.8268 0.9337 0.8007 0.3729 0.5314 0.5314 0.6228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36769.10900823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38856337 PAW double counting = 34936.95549070 -34267.39010131 entropy T*S EENTRO = -0.01938003 eigenvalues EBANDS = -2572.56534635 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36756004 eV energy without entropy = -444.34818001 energy(sigma->0) = -444.36110003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1715474E-02 (-0.5119239E-04) number of electron 325.9999727 magnetization augmentation part 9.1495415 magnetization Broyden mixing: rms(total) = 0.79401E-02 rms(broyden)= 0.77179E-02 rms(prec ) = 0.91272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1762 2.8172 2.6373 2.1191 1.2306 1.2306 0.8960 0.8960 0.8576 0.8576 0.8376 0.3729 0.6586 0.5282 0.5282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36769.74037474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38871571 PAW double counting = 34924.10435933 -34254.53422799 entropy T*S EENTRO = -0.01839036 eigenvalues EBANDS = -2571.94157928 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36927551 eV energy without entropy = -444.35088515 energy(sigma->0) = -444.36314539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1053923E-02 (-0.2022252E-04) number of electron 325.9999727 magnetization augmentation part 9.1458785 magnetization Broyden mixing: rms(total) = 0.42248E-02 rms(broyden)= 0.41686E-02 rms(prec ) = 0.48354E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1561 3.0104 2.4065 1.9633 1.3503 1.3503 1.1020 1.1020 0.8206 0.8206 0.7294 0.7294 0.3729 0.5286 0.5286 0.5267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36770.07942380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39694188 PAW double counting = 34923.29295448 -34253.72589633 entropy T*S EENTRO = -0.01869246 eigenvalues EBANDS = -2571.60843502 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37032943 eV energy without entropy = -444.35163697 energy(sigma->0) = -444.36409861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.8251884E-03 (-0.2003329E-04) number of electron 325.9999727 magnetization augmentation part 9.1491369 magnetization Broyden mixing: rms(total) = 0.58794E-02 rms(broyden)= 0.58459E-02 rms(prec ) = 0.66189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1748 3.2823 2.4071 2.2384 1.1572 1.1572 1.0540 1.0540 0.9943 0.9943 0.8353 0.8353 0.3729 0.7625 0.5300 0.5300 0.5914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36770.36969638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39771003 PAW double counting = 34923.95083781 -34254.38411969 entropy T*S EENTRO = -0.01842169 eigenvalues EBANDS = -2571.31968651 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37115462 eV energy without entropy = -444.35273293 energy(sigma->0) = -444.36501406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.7646856E-03 (-0.1056734E-04) number of electron 325.9999727 magnetization augmentation part 9.1487618 magnetization Broyden mixing: rms(total) = 0.43021E-02 rms(broyden)= 0.43016E-02 rms(prec ) = 0.48182E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2525 3.9308 2.3244 2.3244 1.4306 1.4306 1.3859 1.1283 1.1283 0.8417 0.8417 0.9338 0.7873 0.7873 0.3729 0.5302 0.5302 0.5847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36770.63345649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40060807 PAW double counting = 34926.84051422 -34257.27284586 entropy T*S EENTRO = -0.01847470 eigenvalues EBANDS = -2571.06048636 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37191931 eV energy without entropy = -444.35344461 energy(sigma->0) = -444.36576108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.5804890E-03 (-0.1006009E-04) number of electron 325.9999727 magnetization augmentation part 9.1480889 magnetization Broyden mixing: rms(total) = 0.33088E-02 rms(broyden)= 0.33058E-02 rms(prec ) = 0.36222E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3651 5.6326 2.6257 2.6257 1.5975 1.3802 1.3802 0.9911 0.9911 1.0788 1.0788 0.8120 0.8120 0.3729 0.7770 0.7770 0.5301 0.5301 0.5794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36770.89126560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40280866 PAW double counting = 34930.92071567 -34261.35333240 entropy T*S EENTRO = -0.01852940 eigenvalues EBANDS = -2570.80511855 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37249980 eV energy without entropy = -444.35397040 energy(sigma->0) = -444.36632333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2281625E-03 (-0.2726262E-05) number of electron 325.9999727 magnetization augmentation part 9.1471022 magnetization Broyden mixing: rms(total) = 0.11660E-02 rms(broyden)= 0.11447E-02 rms(prec ) = 0.12419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4016 6.2676 2.8775 2.4870 1.5961 1.4845 1.4845 1.1446 1.1446 1.0485 1.0485 0.8313 0.8313 0.3729 0.7905 0.7905 0.7877 0.5302 0.5302 0.5820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36771.01983028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40400540 PAW double counting = 34934.11301966 -34264.54772655 entropy T*S EENTRO = -0.01859967 eigenvalues EBANDS = -2570.67581834 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37272796 eV energy without entropy = -444.35412829 energy(sigma->0) = -444.36652807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7981493E-04 (-0.3772940E-05) number of electron 325.9999727 magnetization augmentation part 9.1467711 magnetization Broyden mixing: rms(total) = 0.84655E-03 rms(broyden)= 0.83604E-03 rms(prec ) = 0.88741E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3663 6.4900 2.9519 2.4353 1.6052 1.4303 1.4303 1.0661 1.0661 1.0923 1.0923 0.8369 0.8369 0.3729 0.7343 0.7343 0.7548 0.7548 0.5301 0.5301 0.5801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36771.05408957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40354515 PAW double counting = 34933.94867531 -34264.38394204 entropy T*S EENTRO = -0.01863425 eigenvalues EBANDS = -2570.64058419 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37280777 eV energy without entropy = -444.35417353 energy(sigma->0) = -444.36659636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1936452E-04 (-0.2956583E-06) number of electron 325.9999727 magnetization augmentation part 9.1467864 magnetization Broyden mixing: rms(total) = 0.57961E-03 rms(broyden)= 0.57899E-03 rms(prec ) = 0.61939E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 6.5948 2.9543 2.4523 1.9171 1.2853 1.2853 1.0186 1.0186 1.2500 1.2500 1.0788 1.0788 0.8329 0.8329 0.3729 0.7796 0.7796 0.7772 0.5301 0.5301 0.5812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36771.06084767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40344892 PAW double counting = 34933.98125728 -34264.41624422 entropy T*S EENTRO = -0.01863595 eigenvalues EBANDS = -2570.63402731 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37282714 eV energy without entropy = -444.35419118 energy(sigma->0) = -444.36661515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.3472733E-04 (-0.8267195E-06) number of electron 325.9999727 magnetization augmentation part 9.1467430 magnetization Broyden mixing: rms(total) = 0.34852E-03 rms(broyden)= 0.34803E-03 rms(prec ) = 0.38007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4248 7.0087 3.0559 2.2762 2.2762 1.5607 1.5607 1.2960 1.2960 1.0061 1.0061 1.0138 1.0138 0.8328 0.8328 0.3729 0.8602 0.8602 0.7870 0.7870 0.5302 0.5302 0.5815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36771.08212941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40351359 PAW double counting = 34933.70548782 -34264.14000783 entropy T*S EENTRO = -0.01863449 eigenvalues EBANDS = -2570.61331337 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37286187 eV energy without entropy = -444.35422738 energy(sigma->0) = -444.36665037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.2818353E-04 (-0.1501805E-06) number of electron 325.9999727 magnetization augmentation part 9.1467667 magnetization Broyden mixing: rms(total) = 0.23260E-03 rms(broyden)= 0.23254E-03 rms(prec ) = 0.25798E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 7.3009 3.1685 2.6746 2.6746 1.7929 1.4214 1.4214 0.9804 0.9804 1.1795 1.1795 1.0277 1.0277 0.8318 0.8318 0.3729 0.8214 0.8214 0.7975 0.7975 0.5301 0.5301 0.5814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36771.08884777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40289095 PAW double counting = 34932.89684014 -34263.33104614 entropy T*S EENTRO = -0.01863355 eigenvalues EBANDS = -2570.60631549 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37289005 eV energy without entropy = -444.35425650 energy(sigma->0) = -444.36667886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1851161E-04 (-0.8378450E-07) number of electron 325.9999727 magnetization augmentation part 9.1468394 magnetization Broyden mixing: rms(total) = 0.18613E-03 rms(broyden)= 0.18587E-03 rms(prec ) = 0.19771E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4832 7.3737 3.4892 2.9023 2.5078 1.7818 1.4772 1.4772 1.3352 1.3352 1.0104 1.0104 0.9950 0.9950 0.8342 0.8342 0.9322 0.9322 0.3729 0.7848 0.7848 0.7903 0.5302 0.5302 0.5814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36771.09433891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40244158 PAW double counting = 34932.11107859 -34262.54496645 entropy T*S EENTRO = -0.01862982 eigenvalues EBANDS = -2570.60071537 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37290856 eV energy without entropy = -444.35427874 energy(sigma->0) = -444.36669862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7264938E-05 (-0.5572315E-07) number of electron 325.9999727 magnetization augmentation part 9.1468394 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22055.49034761 -Hartree energ DENC = -36771.09711104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40228038 PAW double counting = 34932.11437041 -34262.54828353 entropy T*S EENTRO = -0.01862685 eigenvalues EBANDS = -2570.59776701 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37291583 eV energy without entropy = -444.35428898 energy(sigma->0) = -444.36670688 -------------------------------------------------------------------------------------------------------- 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 -89.6077 2 -89.6499 3 -89.6074 4 -89.6174 5 -89.7431 6 -89.7540 7 -89.4741 8 -89.9509 9 -89.4757 10 -89.9444 11 -90.5012 12 -89.5784 13 -89.6203 14 -89.5847 15 -89.6655 16 -89.7370 17 -89.7418 18 -89.5921 19 -89.9414 20 -89.6021 21 -89.9514 22 -89.6049 23 -89.6569 24 -89.6069 25 -89.6198 26 -89.8715 27 -89.7276 28 -89.4529 29 -89.9526 30 -89.4707 31 -89.9426 32 -89.5812 33 -89.6212 34 -89.5825 35 -89.6621 36 -89.6847 37 -89.8535 38 -89.6145 39 -89.9401 40 -89.6194 41 -89.9494 42 -90.4417 43 -76.5573 44 -76.6022 45 -76.7435 46 -76.7488 47 -76.5305 48 -76.3509 49 -76.7471 50 -76.7466 51 -76.3062 52 -76.5568 53 -76.7409 54 -76.7456 55 -76.5680 56 -76.5296 57 -76.7474 58 -76.7413 59 -39.8102 60 -40.0512 61 -40.0842 62 -39.7570 63 -40.2391 64 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-.609E+01 0.102E-03 -.759E-03 0.108E-03 0.159E+03 -.762E+03 -.199E+03 -.168E+03 0.771E+03 0.210E+03 0.918E+01 -.882E+01 -.111E+02 -.631E-03 0.588E-03 0.120E-02 -.192E+03 -.695E+03 0.248E+03 0.202E+03 0.696E+03 -.260E+03 -.102E+02 -.178E-01 0.123E+02 0.700E-03 0.106E-03 -.696E-03 ----------------------------------------------------------------------------------------------- -.709E+02 0.455E+01 0.600E+01 0.171E-12 0.136E-11 0.455E-12 0.709E+02 -.454E+01 -.603E+01 -.134E-02 -.144E-01 0.800E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49999 7.77320 0.68507 0.000715 0.007689 0.000286 6.50227 9.75440 4.82071 -0.004243 0.005356 -0.005162 0.75160 7.77194 2.09216 0.001833 0.005192 0.004236 0.75335 9.70345 3.44502 -0.003629 0.001459 0.011423 6.54946 13.69989 4.72074 0.003290 0.014933 0.017978 0.79042 13.60875 3.33971 -0.002612 -0.021115 -0.009340 6.51331 11.61227 0.70189 0.006362 -0.021576 0.012060 6.47280 5.80247 4.79061 0.003057 0.001031 0.001135 0.76211 11.60974 2.09238 -0.010691 -0.018810 -0.011495 0.72504 5.78438 3.40452 0.001806 0.000026 0.002654 2.58750 16.62439 5.69035 -0.058207 -0.048251 0.084260 6.50181 7.78861 6.11721 0.002312 0.003369 0.003898 6.50714 9.71145 10.17692 0.006562 0.009774 -0.004434 0.75508 7.79708 7.51577 0.001735 0.003442 -0.001813 0.76094 9.77546 8.80165 -0.005188 -0.009814 0.003607 6.51523 13.60646 10.28082 -0.001951 -0.011590 0.018765 0.76679 13.70629 8.92119 0.005025 0.010230 0.017260 6.51422 11.75216 6.09963 -0.002969 -0.008192 -0.006751 6.47319 5.78292 10.21568 0.001224 0.000282 -0.002380 0.75763 11.77258 7.51268 -0.002735 -0.025502 -0.002767 0.72637 5.80368 8.83222 0.002084 0.004134 -0.002242 2.66707 7.77239 0.68544 -0.000199 -0.000846 0.000557 2.67059 9.75357 4.81863 0.005131 -0.025938 -0.020506 4.58342 7.77135 2.09038 0.000857 0.009503 0.006159 4.58810 9.70215 3.44374 0.001607 0.016941 0.003215 2.71974 13.64667 4.68661 -0.008333 0.049494 0.045130 4.64494 13.61645 3.33750 -0.004909 -0.014423 0.004833 2.67935 11.60338 0.71670 0.002962 -0.024157 0.028254 2.64161 5.79944 4.78978 0.000427 0.002660 0.000731 4.60238 11.61343 2.09356 0.018262 -0.017332 -0.025522 4.55713 5.78528 3.40371 0.000666 -0.001561 0.003914 2.66958 7.78698 6.11517 0.000589 -0.002042 0.002952 2.67463 9.71112 10.18067 -0.005635 -0.000637 -0.006754 4.58528 7.79331 7.51470 0.000218 -0.007741 -0.006758 4.59014 9.76617 8.80294 0.004623 -0.020365 0.013092 2.66598 13.58901 10.30380 0.029536 -0.008792 0.006874 4.57534 13.64316 8.94193 0.032534 0.017607 -0.014890 2.67434 11.74067 6.10747 -0.000887 -0.032271 -0.002742 2.64145 5.78228 10.21666 0.000531 -0.001630 -0.001390 4.59510 11.74790 7.50137 0.003591 -0.015764 0.013253 4.55717 5.80251 8.83198 -0.000858 -0.002167 0.000582 4.60276 16.66154 8.05012 -0.067880 0.007391 -0.052646 2.74501 15.00492 5.63059 -0.006968 0.039261 -0.018417 0.85467 14.93467 2.30180 -0.007720 -0.003145 -0.000907 2.55816 4.50154 5.86643 0.001062 0.005894 -0.000100 0.64049 4.47550 2.34100 0.001581 0.003064 0.001785 2.77329 14.91006 0.50255 -0.002409 0.002235 0.011140 0.92856 15.13874 8.10297 -0.114296 0.029979 0.009455 2.55695 4.47533 0.44491 0.002093 0.001117 -0.000669 0.64259 4.51378 7.74604 0.001909 0.002904 0.002034 6.49915 15.06606 5.65801 -0.048525 -0.051421 -0.015408 4.70427 14.93051 2.28894 0.001665 0.003632 0.002140 6.38871 4.50648 5.86927 0.001517 0.001144 -0.001255 4.47358 4.47629 2.34042 0.001059 -0.000064 0.001594 6.60309 14.93051 0.48125 0.000270 0.014741 0.007138 4.54960 15.03654 8.05737 -0.028218 -0.015198 0.022568 6.38954 4.47651 0.44450 0.000507 0.002060 -0.001345 4.47327 4.51145 7.74749 0.001544 -0.000030 0.001448 0.09036 15.02251 1.64711 -0.004825 0.014255 0.000834 7.14941 4.42415 6.52148 0.002716 -0.000941 0.000866 1.39907 4.38841 1.68875 0.002770 -0.000664 -0.000949 2.00772 15.02790 1.14950 -0.004113 0.010301 0.007207 0.17617 15.75526 7.99441 0.008645 -0.043383 0.027836 7.14758 4.39058 1.09775 0.002140 -0.001081 0.000685 1.40392 4.42774 7.09507 0.002229 -0.000805 0.000102 7.21684 15.73179 5.62981 0.016094 0.040179 -0.028231 3.92995 15.02638 1.64586 -0.000576 0.005529 0.006377 3.31813 4.41841 6.51914 0.002892 0.001877 0.000916 5.23174 4.38984 1.68760 0.002606 -0.001161 -0.000862 5.83867 15.03480 1.13667 0.002837 -0.001333 -0.015768 3.31536 4.38900 1.09752 0.003039 -0.000686 0.001708 5.23443 4.42736 7.09601 0.003050 -0.001187 -0.000955 3.48362 18.33750 6.94266 -0.031253 -0.047226 0.021521 3.52682 17.29542 6.91552 0.043696 -0.032850 -0.006828 6.14472 17.06491 7.81649 0.059493 -0.013754 -0.051267 2.87844 17.23038 4.24616 0.116555 0.021504 -0.091979 4.29637 17.23983 9.50532 -0.031978 -0.032682 0.094870 1.01123 16.94614 5.88595 -0.032195 -0.055224 -0.025142 3.35649 20.06460 7.11145 0.049073 0.056155 -0.061103 4.38981 19.79437 5.86121 0.025420 0.217008 -0.030558 ----------------------------------------------------------------------------------- total drift: 0.000122 -0.005174 -0.022009 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3729158258 eV energy without entropy= -444.3542889785 energy(sigma->0) = -444.36670688 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.925 0.057 1.706 2 0.724 0.924 0.061 1.708 3 0.724 0.925 0.057 1.706 4 0.723 0.931 0.062 1.716 5 0.704 0.925 0.163 1.793 6 0.709 0.930 0.151 1.790 7 0.726 0.939 0.059 1.723 8 0.706 0.915 0.148 1.769 9 0.725 0.940 0.059 1.725 10 0.706 0.917 0.148 1.771 11 0.628 0.956 0.485 2.069 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.715 14 0.725 0.925 0.057 1.707 15 0.724 0.921 0.060 1.705 16 0.709 0.929 0.151 1.789 17 0.705 0.925 0.163 1.793 18 0.725 0.920 0.056 1.701 19 0.706 0.917 0.148 1.772 20 0.726 0.918 0.055 1.699 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.724 0.925 0.057 1.706 25 0.723 0.930 0.062 1.715 26 0.705 0.920 0.165 1.790 27 0.709 0.928 0.152 1.790 28 0.725 0.942 0.060 1.727 29 0.706 0.915 0.148 1.769 30 0.725 0.938 0.059 1.723 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.933 0.153 1.795 37 0.704 0.921 0.167 1.792 38 0.724 0.922 0.056 1.703 39 0.706 0.917 0.148 1.772 40 0.724 0.921 0.056 1.702 41 0.706 0.916 0.148 1.770 42 0.628 0.958 0.489 2.075 43 1.236 2.975 0.005 4.216 44 1.247 2.934 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.936 0.009 4.192 48 1.245 2.940 0.010 4.195 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.942 0.010 4.196 52 1.247 2.935 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.247 2.934 0.009 4.190 56 1.235 2.978 0.005 4.218 57 1.247 2.931 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.147 0.006 0.000 0.153 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.153 67 0.136 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.144 0.004 0.000 0.149 74 0.960 2.266 0.008 3.234 75 1.472 3.754 0.005 5.231 76 1.474 3.751 0.006 5.231 77 1.474 3.751 0.006 5.231 78 1.471 3.756 0.005 5.232 79 1.503 3.556 0.004 5.063 80 1.505 3.547 0.003 5.055 -------------------------------------------------- tot 61.83 110.41 5.01 177.25 total amount of memory used by VASP MPI-rank0 810208. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9193. 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): 783.282 User time (sec): 781.486 System time (sec): 1.796 Elapsed time (sec): 783.361 Maximum memory used (kb): 1587668. Average memory used (kb): N/A Minor page faults: 176450 Major page faults: 0 Voluntary context switches: 8075