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 22:03:43 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37 7 0.850 0.459 0.064- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.338 0.658 0.522- 76 1.58 78 1.62 43 1.64 74 1.69 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37 16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37 17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.41 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38 19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38 20 0.099 0.465 0.693- 15 2.37 18 2.37 38 2.37 17 2.41 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 39 2.38 24 2.38 23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.36 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.354 0.540 0.434- 43 1.64 6 2.37 27 2.37 38 2.39 27 0.607 0.538 0.308- 52 1.68 30 2.36 5 2.37 26 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.602 0.459 0.193- 25 2.34 7 2.36 27 2.36 28 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.36 37 0.598 0.540 0.824- 56 1.65 36 2.36 16 2.37 40 2.39 38 0.349 0.464 0.564- 23 2.36 40 2.37 20 2.37 26 2.39 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.599 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.604 0.660 0.738- 77 1.60 75 1.60 56 1.65 74 1.70 43 0.352 0.593 0.520- 26 1.64 11 1.64 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.048- 62 1.01 36 1.68 48 0.124 0.599 0.752- 63 0.98 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.855 0.594 0.527- 66 0.98 5 1.65 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.594 0.595 0.743- 42 1.65 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.107- 47 1.01 63 0.026 0.623 0.737- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.184 0.175 0.655- 50 1.01 66 0.938 0.623 0.518- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.433 0.174 0.601- 45 1.00 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.434 0.747 0.656- 79 0.99 74 0.472 0.686 0.627- 11 1.69 42 1.70 75 0.806 0.675 0.720- 42 1.60 76 0.364 0.679 0.385- 11 1.58 77 0.558 0.680 0.874- 42 1.60 78 0.132 0.669 0.547- 11 1.62 79 0.416 0.784 0.676- 73 0.99 80 0.587 0.742 0.521- 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) 0.848428420 0.307155540 0.062999570 0.848613740 0.385297820 0.444948080 0.098426930 0.307040200 0.193205650 0.098489170 0.383349570 0.318054900 0.856358090 0.541079220 0.436842370 0.102605090 0.537324810 0.306758120 0.850099650 0.458944640 0.064341130 0.845220130 0.229288230 0.442201100 0.099179110 0.458433880 0.192617130 0.095097200 0.228537280 0.313980650 0.338230290 0.658167610 0.521544300 0.848894530 0.307683780 0.564537050 0.849342570 0.383906180 0.938983070 0.099052500 0.308279830 0.693855160 0.099361290 0.386454080 0.812061760 0.851137810 0.537842470 0.949263450 0.101528720 0.541704240 0.824632450 0.849995600 0.464047970 0.562887130 0.845138790 0.228442040 0.942606960 0.099066370 0.465098480 0.693199190 0.095269110 0.229420620 0.814688380 0.348263170 0.306984120 0.062972220 0.348744040 0.385420650 0.444673680 0.598238830 0.307119310 0.193229620 0.598877930 0.383540020 0.317874190 0.353517590 0.539967850 0.434047540 0.607072240 0.538128450 0.308268790 0.350604930 0.458029510 0.066885250 0.345151220 0.229259530 0.442058200 0.601909760 0.458887310 0.193280280 0.595164240 0.228577730 0.314022040 0.348644930 0.307799280 0.564017630 0.349049530 0.383593900 0.939263640 0.598514270 0.307935820 0.693498460 0.599059140 0.385870840 0.812191080 0.350503550 0.536676110 0.952364320 0.598497970 0.540081910 0.823938510 0.348841650 0.463616980 0.563539650 0.345073030 0.228394780 0.942724330 0.599362610 0.464169310 0.692433000 0.595037350 0.229260940 0.814689380 0.603720030 0.659991910 0.737848480 0.352341590 0.593407130 0.520045380 0.111013850 0.589731420 0.211880370 0.334125650 0.178013010 0.541173970 0.083802720 0.176882410 0.215982230 0.362824310 0.588859630 0.047565220 0.124337580 0.598549560 0.752145970 0.333948570 0.176876670 0.041085560 0.084161150 0.178535840 0.714570990 0.854684790 0.593552200 0.527300600 0.614365310 0.589981870 0.211829950 0.833981320 0.178076330 0.541410310 0.584101010 0.176943610 0.215949710 0.861758310 0.590030890 0.044723750 0.594059630 0.595139970 0.743200490 0.833980770 0.176920370 0.040993750 0.584097380 0.178309620 0.714743510 0.011217170 0.593432920 0.151465580 0.933221130 0.174663400 0.601524250 0.182793970 0.173243720 0.155875370 0.262099750 0.593930690 0.106505330 0.026206410 0.622522110 0.737095670 0.932975530 0.173333180 0.101143010 0.183511350 0.174899200 0.654614580 0.937781690 0.622678140 0.517613860 0.512965340 0.594079690 0.152630520 0.433324930 0.174436450 0.601243270 0.683049300 0.173384060 0.155766070 0.761579090 0.594224090 0.104837670 0.432943950 0.173322980 0.101226590 0.683409380 0.174796410 0.654693920 0.433781660 0.746771360 0.655556620 0.471518430 0.685822600 0.627496720 0.805712880 0.674593200 0.719723200 0.363523810 0.678880230 0.384983770 0.557571360 0.679861300 0.874219030 0.132442280 0.668584850 0.546729740 0.416248580 0.784431080 0.675660500 0.587197540 0.741927330 0.521016470 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) 0.84842842 0.30715554 0.06299957 0.84861374 0.38529782 0.44494808 0.09842693 0.30704020 0.19320565 0.09848917 0.38334957 0.31805490 0.85635809 0.54107922 0.43684237 0.10260509 0.53732481 0.30675812 0.85009965 0.45894464 0.06434113 0.84522013 0.22928823 0.44220110 0.09917911 0.45843388 0.19261713 0.09509720 0.22853728 0.31398065 0.33823029 0.65816761 0.52154430 0.84889453 0.30768378 0.56453705 0.84934257 0.38390618 0.93898307 0.09905250 0.30827983 0.69385516 0.09936129 0.38645408 0.81206176 0.85113781 0.53784247 0.94926345 0.10152872 0.54170424 0.82463245 0.84999560 0.46404797 0.56288713 0.84513879 0.22844204 0.94260696 0.09906637 0.46509848 0.69319919 0.09526911 0.22942062 0.81468838 0.34826317 0.30698412 0.06297222 0.34874404 0.38542065 0.44467368 0.59823883 0.30711931 0.19322962 0.59887793 0.38354002 0.31787419 0.35351759 0.53996785 0.43404754 0.60707224 0.53812845 0.30826879 0.35060493 0.45802951 0.06688525 0.34515122 0.22925953 0.44205820 0.60190976 0.45888731 0.19328028 0.59516424 0.22857773 0.31402204 0.34864493 0.30779928 0.56401763 0.34904953 0.38359390 0.93926364 0.59851427 0.30793582 0.69349846 0.59905914 0.38587084 0.81219108 0.35050355 0.53667611 0.95236432 0.59849797 0.54008191 0.82393851 0.34884165 0.46361698 0.56353965 0.34507303 0.22839478 0.94272433 0.59936261 0.46416931 0.69243300 0.59503735 0.22926094 0.81468938 0.60372003 0.65999191 0.73784848 0.35234159 0.59340713 0.52004538 0.11101385 0.58973142 0.21188037 0.33412565 0.17801301 0.54117397 0.08380272 0.17688241 0.21598223 0.36282431 0.58885963 0.04756522 0.12433758 0.59854956 0.75214597 0.33394857 0.17687667 0.04108556 0.08416115 0.17853584 0.71457099 0.85468479 0.59355220 0.52730060 0.61436531 0.58998187 0.21182995 0.83398132 0.17807633 0.54141031 0.58410101 0.17694361 0.21594971 0.86175831 0.59003089 0.04472375 0.59405963 0.59513997 0.74320049 0.83398077 0.17692037 0.04099375 0.58409738 0.17830962 0.71474351 0.01121717 0.59343292 0.15146558 0.93322113 0.17466340 0.60152425 0.18279397 0.17324372 0.15587537 0.26209975 0.59393069 0.10650533 0.02620641 0.62252211 0.73709567 0.93297553 0.17333318 0.10114301 0.18351135 0.17489920 0.65461458 0.93778169 0.62267814 0.51761386 0.51296534 0.59407969 0.15263052 0.43332493 0.17443645 0.60124327 0.68304930 0.17338406 0.15576607 0.76157909 0.59422409 0.10483767 0.43294395 0.17332298 0.10122659 0.68340938 0.17479641 0.65469392 0.43378166 0.74677136 0.65555662 0.47151843 0.68582260 0.62749672 0.80571288 0.67459320 0.71972320 0.36352381 0.67888023 0.38498377 0.55757136 0.67986130 0.87421903 0.13244228 0.66858485 0.54672974 0.41624858 0.78443108 0.67566050 0.58719754 0.74192733 0.52101647 position of ions in cartesian coordinates (Angst): 6.50159183 7.77908264 0.68274272 6.50301195 9.75812965 4.82201803 0.75425541 7.77616151 2.09381986 0.75473236 9.70878788 3.44684365 6.56235768 13.70348054 4.73417434 0.78627307 13.60839560 3.32441750 6.51439863 11.62332374 0.69728155 6.47700638 5.80699957 4.79224829 0.76001944 11.61038813 2.08744192 0.72873935 5.78798086 3.40268994 2.59189254 16.66888452 5.65211118 6.50516367 7.79246095 6.11803479 6.50859705 9.72288470 10.17600367 0.75904921 7.80755663 7.51948877 0.76141550 9.78741332 8.80052443 6.52235415 13.62150596 10.28741482 0.77802473 13.71930992 8.93675627 6.51360128 11.75257170 6.10015418 6.47638306 5.78556879 10.21527670 0.75915550 11.77917712 7.51237985 0.73005672 5.81035251 8.82898979 2.66877550 7.77474122 0.68244632 2.67246045 9.76124047 4.81904429 4.58436398 7.77816507 2.09407963 4.58926147 9.71361125 3.44488524 2.70904064 13.67533376 4.70388604 4.65205528 13.62874875 3.34078903 2.68672064 11.60014698 0.72485284 2.64492831 5.80627271 4.79069965 4.61249468 11.62187179 2.09462865 4.56080309 5.78900531 3.40313849 2.67170096 7.79538613 6.11240570 2.67480145 9.71497583 10.17904428 4.58647470 7.79884416 7.51562312 4.59065010 9.77264207 8.80192590 2.68594375 13.59196650 10.32101975 4.58634979 13.67822247 8.92923586 2.67320845 11.74165636 6.10722571 2.64432914 5.78437188 10.21654867 4.59297562 11.75564478 7.50407645 4.55983072 5.80630842 8.82900063 4.62636696 16.71508711 7.99625582 2.70002884 15.02874766 5.63586699 0.85071023 14.93565589 2.29620266 2.56043827 4.50839309 5.86484302 0.64218862 4.47975929 2.34065558 2.78035897 14.91357676 0.51547666 0.95281131 15.15898587 8.15120143 2.55908129 4.47961392 0.44525490 0.64493531 4.52163439 7.74399161 6.54953501 15.03242173 5.71449370 4.70794281 14.94199884 2.29565624 6.39088225 4.50999675 5.86740430 4.47602445 4.48130926 2.34030315 6.60374011 14.94324033 0.48468291 4.55233835 15.07263391 8.05425694 6.39087804 4.48072067 0.44425993 4.47599663 4.51590510 7.74586125 0.08595830 15.02940082 1.64147187 7.15136684 4.42356020 6.51887469 1.40076847 4.38760510 1.68926191 2.00849659 15.04200744 1.15422595 0.20082234 15.76611946 7.98809742 7.14948478 4.38987078 1.09611310 1.40626583 4.42953212 7.09422840 7.18631487 15.77007111 5.60951598 3.93090470 15.04578104 1.65409663 3.32061227 4.41781242 6.51582964 5.23427509 4.39115938 1.68807740 5.83605672 15.04943815 1.13615309 3.31769278 4.38961246 1.09701887 5.23703442 4.42692884 7.09508823 3.32411224 18.91288082 7.10443754 3.61329288 17.36928033 6.80034510 6.17425837 17.08488230 7.79982745 2.78571931 17.19345648 4.17216921 4.27272509 17.21830326 9.47413893 1.01491844 16.93271363 5.92505234 3.18975449 19.86665842 7.32230851 4.49975347 18.79019995 5.64639095 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2351 Maximum index for augmentation-charges 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 : 1704 total energy-change (2. order) : 0.2090675E+04 (-0.1161011E+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 = 22782.60913117 -Hartree energ DENC = -36962.96401230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68943392 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00444143 eigenvalues EBANDS = -538.75154011 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2090.67480699 eV energy without entropy = 2090.67036557 energy(sigma->0) = 2090.67332652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2231135E+04 (-0.2143325E+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 = 22782.60913117 -Hartree energ DENC = -36962.96401230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68943392 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01740496 eigenvalues EBANDS = -2769.86428588 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.45978517 eV energy without entropy = -140.44238020 energy(sigma->0) = -140.45398351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3245758E+03 (-0.3204502E+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 = 22782.60913117 -Hartree energ DENC = -36962.96401230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68943392 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02955419 eigenvalues EBANDS = -3094.42796611 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.03561462 eV energy without entropy = -465.00606043 energy(sigma->0) = -465.02576323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1263083E+02 (-0.1258078E+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 = 22782.60913117 -Hartree energ DENC = -36962.96401230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68943392 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03002228 eigenvalues EBANDS = -3107.05832482 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.66644142 eV energy without entropy = -477.63641915 energy(sigma->0) = -477.65643400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4679273E+00 (-0.4676792E+00) number of electron 325.9999947 magnetization augmentation part 12.2504071 magnetization Broyden mixing: rms(total) = 0.43008E+01 rms(broyden)= 0.42976E+01 rms(prec ) = 0.44982E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -36962.96401230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68943392 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03007124 eigenvalues EBANDS = -3107.52620313 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.13436869 eV energy without entropy = -478.10429745 energy(sigma->0) = -478.12434494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2947135E+02 (-0.1478975E+02) number of electron 325.9999899 magnetization augmentation part 8.4570848 magnetization Broyden mixing: rms(total) = 0.37454E+01 rms(broyden)= 0.37431E+01 rms(prec ) = 0.40315E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6017 0.6017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37362.86364132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.35598570 PAW double counting = 19930.59859930 -19261.83762398 entropy T*S EENTRO = 0.00985393 eigenvalues EBANDS = -2698.41720190 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.66302291 eV energy without entropy = -448.67287683 energy(sigma->0) = -448.66630755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.4727129E+01 (-0.2253681E+02) number of electron 325.9999971 magnetization augmentation part 9.4311571 magnetization Broyden mixing: rms(total) = 0.20495E+01 rms(broyden)= 0.20467E+01 rms(prec ) = 0.21708E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7878 1.1647 0.4109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37389.60816136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31450325 PAW double counting = 24085.12060792 -23415.09137725 entropy T*S EENTRO = -0.02290618 eigenvalues EBANDS = -2677.59382407 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.39015231 eV energy without entropy = -453.36724613 energy(sigma->0) = -453.38251691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) : 0.6098190E+01 (-0.9131828E+00) number of electron 325.9999971 magnetization augmentation part 9.5045701 magnetization Broyden mixing: rms(total) = 0.12851E+01 rms(broyden)= 0.12849E+01 rms(prec ) = 0.13918E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1719 0.4675 0.9642 2.0840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37434.21591087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.63952022 PAW double counting = 29334.63889603 -28665.17379821 entropy T*S EENTRO = 0.00140158 eigenvalues EBANDS = -2630.67307617 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.29196203 eV energy without entropy = -447.29336361 energy(sigma->0) = -447.29242923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.2962943E+00 (-0.3726060E+01) number of electron 325.9999935 magnetization augmentation part 8.9258471 magnetization Broyden mixing: rms(total) = 0.10680E+01 rms(broyden)= 0.10626E+01 rms(prec ) = 0.11311E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9475 2.0611 0.9967 0.4386 0.2937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37460.82487158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.55330975 PAW double counting = 35135.97610872 -34467.62707009 entropy T*S EENTRO = 0.02310247 eigenvalues EBANDS = -2608.58725237 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.99566773 eV energy without entropy = -447.01877020 energy(sigma->0) = -447.00336855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.8304001E+00 (-0.3987111E+00) number of electron 325.9999932 magnetization augmentation part 8.9220862 magnetization Broyden mixing: rms(total) = 0.10163E+01 rms(broyden)= 0.10160E+01 rms(prec ) = 0.10792E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8977 1.9469 0.9774 0.4657 0.5493 0.5493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37462.69937732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.66874329 PAW double counting = 35321.08377396 -34652.51207927 entropy T*S EENTRO = 0.01464788 eigenvalues EBANDS = -2606.21198159 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.16526765 eV energy without entropy = -446.17991553 energy(sigma->0) = -446.17015028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.1304284E+01 (-0.1526829E+00) number of electron 325.9999940 magnetization augmentation part 9.0338117 magnetization Broyden mixing: rms(total) = 0.61445E+00 rms(broyden)= 0.61413E+00 rms(prec ) = 0.66730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9439 1.8471 0.9701 0.9701 0.9572 0.4594 0.4594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37462.43780805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.18295288 PAW double counting = 34619.47044571 -33950.48709645 entropy T*S EENTRO = 0.01962682 eigenvalues EBANDS = -2605.10011020 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.86098391 eV energy without entropy = -444.88061074 energy(sigma->0) = -444.86752619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7216121E-01 (-0.7474738E+00) number of electron 325.9999967 magnetization augmentation part 9.4684517 magnetization Broyden mixing: rms(total) = 0.80530E+00 rms(broyden)= 0.79912E+00 rms(prec ) = 0.92050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9181 2.1378 0.8690 0.8690 0.9055 0.9055 0.4636 0.2766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37465.01517875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.06280901 PAW double counting = 34228.24747906 -33558.96739648 entropy T*S EENTRO = 0.00011469 eigenvalues EBANDS = -2602.75197803 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.93314512 eV energy without entropy = -444.93325981 energy(sigma->0) = -444.93318335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.3573107E+00 (-0.2858079E+00) number of electron 325.9999939 magnetization augmentation part 9.0318376 magnetization Broyden mixing: rms(total) = 0.50058E+00 rms(broyden)= 0.49296E+00 rms(prec ) = 0.53393E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8863 2.1694 1.1136 1.1136 0.8190 0.5793 0.5793 0.4518 0.2640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37467.25754908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07387108 PAW double counting = 34947.80701394 -34278.53553595 entropy T*S EENTRO = 0.00101300 eigenvalues EBANDS = -2601.15565282 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.57583445 eV energy without entropy = -444.57684745 energy(sigma->0) = -444.57617211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.1387091E+00 (-0.1568526E+00) number of electron 325.9999952 magnetization augmentation part 9.2399846 magnetization Broyden mixing: rms(total) = 0.17188E+00 rms(broyden)= 0.16896E+00 rms(prec ) = 0.19634E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9856 2.1575 2.1575 0.9965 0.8069 0.8069 0.6784 0.5851 0.4306 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37467.86515655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03216555 PAW double counting = 34775.83114753 -34106.39744503 entropy T*S EENTRO = -0.04856933 eigenvalues EBANDS = -2600.48027288 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43712533 eV energy without entropy = -444.38855600 energy(sigma->0) = -444.42093556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1106811E+00 (-0.4305815E-01) number of electron 325.9999959 magnetization augmentation part 9.3748550 magnetization Broyden mixing: rms(total) = 0.52854E+00 rms(broyden)= 0.52744E+00 rms(prec ) = 0.59258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9897 2.2768 2.2768 0.9664 0.9664 1.0256 0.5842 0.5842 0.5158 0.4432 0.2573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37465.17820422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14037678 PAW double counting = 34633.91475418 -33964.36901162 entropy T*S EENTRO = -0.04102574 eigenvalues EBANDS = -2603.50570121 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.54780644 eV energy without entropy = -444.50678071 energy(sigma->0) = -444.53413120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.1498376E+00 (-0.5985527E-01) number of electron 325.9999948 magnetization augmentation part 9.1989319 magnetization Broyden mixing: rms(total) = 0.15205E+00 rms(broyden)= 0.14944E+00 rms(prec ) = 0.15813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9076 2.2690 2.2690 0.9687 0.9687 1.0149 0.5776 0.5776 0.4859 0.4528 0.2574 0.1422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37463.31003739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28934200 PAW double counting = 34702.81408206 -34033.28797182 entropy T*S EENTRO = -0.04186560 eigenvalues EBANDS = -2605.35252343 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39796881 eV energy without entropy = -444.35610321 energy(sigma->0) = -444.38401361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2711997E-01 (-0.2634293E-02) number of electron 325.9999949 magnetization augmentation part 9.1924115 magnetization Broyden mixing: rms(total) = 0.71831E-01 rms(broyden)= 0.70179E-01 rms(prec ) = 0.74655E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9516 2.3088 1.9319 1.9319 0.8767 0.8767 0.9349 0.6737 0.4922 0.4922 0.4376 0.2632 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37463.26261578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26661647 PAW double counting = 34724.73403931 -34055.21097316 entropy T*S EENTRO = -0.01667704 eigenvalues EBANDS = -2605.42648394 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42508877 eV energy without entropy = -444.40841173 energy(sigma->0) = -444.41952976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) :-0.4409093E-01 (-0.2459616E-01) number of electron 325.9999944 magnetization augmentation part 9.1131294 magnetization Broyden mixing: rms(total) = 0.20365E+00 rms(broyden)= 0.20258E+00 rms(prec ) = 0.22601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9688 2.3644 2.3644 1.5937 0.9318 0.9318 0.9343 0.9343 0.5826 0.5826 0.4956 0.4203 0.2611 0.1981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37461.53266106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37625073 PAW double counting = 34846.99396478 -34177.51259741 entropy T*S EENTRO = -0.00160750 eigenvalues EBANDS = -2607.28353463 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.46917970 eV energy without entropy = -444.46757221 energy(sigma->0) = -444.46864387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3839133E-01 (-0.1102079E-01) number of electron 325.9999945 magnetization augmentation part 9.1475359 magnetization Broyden mixing: rms(total) = 0.78695E-01 rms(broyden)= 0.76887E-01 rms(prec ) = 0.85208E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9524 2.4079 2.4079 1.6086 0.9803 0.9803 0.9143 0.9143 0.6714 0.5971 0.5971 0.4467 0.3174 0.2720 0.2184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37460.74645909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34001534 PAW double counting = 34779.50619318 -34109.99193231 entropy T*S EENTRO = -0.03118991 eigenvalues EBANDS = -2607.99842096 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43078838 eV energy without entropy = -444.39959846 energy(sigma->0) = -444.42039174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.5398561E-02 (-0.1945251E-02) number of electron 325.9999947 magnetization augmentation part 9.1791550 magnetization Broyden mixing: rms(total) = 0.38902E-01 rms(broyden)= 0.38612E-01 rms(prec ) = 0.41037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9930 2.5064 2.3480 2.3480 1.0018 1.0018 0.7659 0.7659 0.8479 0.8479 0.5687 0.5687 0.4614 0.3860 0.2647 0.2116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37460.62734097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31265373 PAW double counting = 34759.61975971 -34090.08828328 entropy T*S EENTRO = -0.02766024 eigenvalues EBANDS = -2608.11632127 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43618694 eV energy without entropy = -444.40852670 energy(sigma->0) = -444.42696686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.4211921E-02 (-0.6511123E-03) number of electron 325.9999947 magnetization augmentation part 9.1660504 magnetization Broyden mixing: rms(total) = 0.47314E-01 rms(broyden)= 0.46902E-01 rms(prec ) = 0.53132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0094 2.6724 2.4261 2.4261 1.0928 1.0928 0.8387 0.8387 0.8272 0.8272 0.5907 0.5907 0.6096 0.4588 0.3819 0.2650 0.2120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37460.55812854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35534785 PAW double counting = 34797.96146945 -34128.44518942 entropy T*S EENTRO = -0.01291177 eigenvalues EBANDS = -2608.23199180 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.44039886 eV energy without entropy = -444.42748709 energy(sigma->0) = -444.43609493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1452437E-02 (-0.1294580E-03) number of electron 325.9999947 magnetization augmentation part 9.1688193 magnetization Broyden mixing: rms(total) = 0.38960E-01 rms(broyden)= 0.38947E-01 rms(prec ) = 0.43367E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0452 2.8130 2.4418 2.4418 1.1629 1.1629 0.9991 0.9991 1.0569 0.7315 0.7315 0.6986 0.6054 0.6054 0.4591 0.3820 0.2650 0.2119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37460.45645267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37127281 PAW double counting = 34803.91721192 -34134.40583265 entropy T*S EENTRO = -0.01418895 eigenvalues EBANDS = -2608.34486713 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.44185129 eV energy without entropy = -444.42766235 energy(sigma->0) = -444.43712165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.1510578E-02 (-0.3157139E-03) number of electron 325.9999948 magnetization augmentation part 9.1840218 magnetization Broyden mixing: rms(total) = 0.98467E-02 rms(broyden)= 0.93520E-02 rms(prec ) = 0.10951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0942 2.8474 2.8474 2.3989 2.0055 1.0119 1.0119 0.9246 0.9246 0.8997 0.7887 0.7887 0.7114 0.6081 0.6081 0.4594 0.3824 0.2650 0.2119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37460.20018930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36690481 PAW double counting = 34791.29841621 -34121.78013099 entropy T*S EENTRO = -0.02010254 eigenvalues EBANDS = -2608.59926545 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.44336187 eV energy without entropy = -444.42325933 energy(sigma->0) = -444.43666103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2536182E-02 (-0.1176068E-03) number of electron 325.9999948 magnetization augmentation part 9.1912981 magnetization Broyden mixing: rms(total) = 0.19822E-01 rms(broyden)= 0.19756E-01 rms(prec ) = 0.23261E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1365 3.7590 2.6323 2.2053 2.2053 0.9972 0.9972 1.1038 1.1038 0.7608 0.7608 0.8919 0.8919 0.7505 0.6076 0.6076 0.4592 0.3822 0.2650 0.2119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37459.85048935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35944122 PAW double counting = 34785.35673670 -34115.83449857 entropy T*S EENTRO = -0.02155277 eigenvalues EBANDS = -2608.94654066 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.44589805 eV energy without entropy = -444.42434529 energy(sigma->0) = -444.43871380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.4695083E-03 (-0.3302208E-04) number of electron 325.9999948 magnetization augmentation part 9.1896687 magnetization Broyden mixing: rms(total) = 0.16314E-01 rms(broyden)= 0.16284E-01 rms(prec ) = 0.18719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1641 4.1823 2.6317 2.1591 2.1591 1.9073 0.9929 0.9929 0.9394 0.9394 0.7676 0.7676 0.8078 0.8078 0.6924 0.6081 0.6081 0.4592 0.3822 0.2650 0.2119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37459.38582674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35543608 PAW double counting = 34783.26937277 -34113.74620433 entropy T*S EENTRO = -0.02310747 eigenvalues EBANDS = -2609.40704326 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.44636756 eV energy without entropy = -444.42326009 energy(sigma->0) = -444.43866507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2337480E-03 (-0.2027563E-04) number of electron 325.9999948 magnetization augmentation part 9.1860503 magnetization Broyden mixing: rms(total) = 0.75814E-02 rms(broyden)= 0.75538E-02 rms(prec ) = 0.86830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1719 4.2776 2.4262 2.4262 1.9826 1.5905 1.5905 0.9938 0.9938 0.9007 0.9007 0.7678 0.7678 0.8747 0.8747 0.7100 0.6072 0.6072 0.4592 0.3822 0.2650 0.2119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37459.21147450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35945022 PAW double counting = 34789.32466593 -34119.80523249 entropy T*S EENTRO = -0.02173047 eigenvalues EBANDS = -2609.58328538 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.44660131 eV energy without entropy = -444.42487084 energy(sigma->0) = -444.43935782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1624 total energy-change (2. order) :-0.2697378E-03 (-0.4161181E-05) number of electron 325.9999948 magnetization augmentation part 9.1854140 magnetization Broyden mixing: rms(total) = 0.79588E-02 rms(broyden)= 0.79574E-02 rms(prec ) = 0.90909E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2314 5.0917 2.5823 2.5823 2.0135 2.0135 1.4839 0.9993 0.9993 1.0223 1.0223 0.7681 0.7681 0.8589 0.8134 0.8134 0.7241 0.6076 0.6076 0.4592 0.3822 0.2650 0.2119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37459.14856140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36219795 PAW double counting = 34791.91512286 -34122.39754268 entropy T*S EENTRO = -0.02211187 eigenvalues EBANDS = -2609.64698129 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.44687105 eV energy without entropy = -444.42475918 energy(sigma->0) = -444.43950043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) :-0.2281399E-03 (-0.1109987E-04) number of electron 325.9999948 magnetization augmentation part 9.1823600 magnetization Broyden mixing: rms(total) = 0.12768E-02 rms(broyden)= 0.11527E-02 rms(prec ) = 0.12952E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2850 6.1310 2.7699 2.1358 2.1358 2.0042 2.0042 0.9978 0.9978 1.0875 1.0875 0.7699 0.7699 0.9133 0.9133 0.6074 0.6074 0.7737 0.7737 0.7572 0.4592 0.3822 0.2650 0.2119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37458.91886201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36277108 PAW double counting = 34795.35240431 -34125.83617384 entropy T*S EENTRO = -0.02128735 eigenvalues EBANDS = -2609.87695676 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.44709919 eV energy without entropy = -444.42581184 energy(sigma->0) = -444.44000341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1424 total energy-change (2. order) :-0.1134116E-03 (-0.2298676E-05) number of electron 325.9999948 magnetization augmentation part 9.1815717 magnetization Broyden mixing: rms(total) = 0.11552E-02 rms(broyden)= 0.11314E-02 rms(prec ) = 0.12452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3030 6.2942 2.8576 2.2605 2.2605 2.0483 2.0483 0.9977 0.9977 1.0888 1.0888 0.9764 0.9764 0.7714 0.7714 0.8621 0.8621 0.8463 0.7300 0.6077 0.6077 0.4592 0.3822 0.2650 0.2119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37458.81524621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36141760 PAW double counting = 34794.48757508 -34124.97132408 entropy T*S EENTRO = -0.02110553 eigenvalues EBANDS = -2609.97953482 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.44721260 eV energy without entropy = -444.42610707 energy(sigma->0) = -444.44017742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.3989935E-04 (-0.3906500E-06) number of electron 325.9999948 magnetization augmentation part 9.1817548 magnetization Broyden mixing: rms(total) = 0.10078E-02 rms(broyden)= 0.10041E-02 rms(prec ) = 0.10893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3428 7.0021 3.0970 2.2355 2.2355 2.1764 2.1764 1.1625 1.1625 0.9965 0.9965 0.9961 0.9961 0.7712 0.7712 0.9370 0.9370 0.6075 0.6075 0.8207 0.8207 0.7464 0.4592 0.3822 0.2650 0.2119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37458.76734334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36035980 PAW double counting = 34792.96997633 -34123.45330982 entropy T*S EENTRO = -0.02101624 eigenvalues EBANDS = -2610.02692461 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.44725250 eV energy without entropy = -444.42623625 energy(sigma->0) = -444.44024708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.2555784E-04 (-0.3705881E-06) number of electron 325.9999948 magnetization augmentation part 9.1820498 magnetization Broyden mixing: rms(total) = 0.61873E-03 rms(broyden)= 0.60943E-03 rms(prec ) = 0.65776E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3516 7.1775 2.9831 2.4363 2.4363 1.9586 1.9586 1.4162 1.4162 0.9934 0.9934 1.1399 1.1399 0.9594 0.9594 0.7692 0.7692 0.8127 0.8127 0.6076 0.6076 0.7385 0.7385 0.4592 0.3822 0.2650 0.2119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37458.72146445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35980690 PAW double counting = 34792.29404114 -34122.77720911 entropy T*S EENTRO = -0.02129989 eigenvalues EBANDS = -2610.07215803 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.44727806 eV energy without entropy = -444.42597817 energy(sigma->0) = -444.44017810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.9992069E-05 (-0.2288945E-06) number of electron 325.9999948 magnetization augmentation part 9.1820498 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22782.60913117 -Hartree energ DENC = -37458.69912293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36007466 PAW double counting = 34792.49495481 -34122.97841583 entropy T*S EENTRO = -0.02108604 eigenvalues EBANDS = -2610.09469809 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.44728805 eV energy without entropy = -444.42620201 energy(sigma->0) = -444.44025937 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 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0.121E-01 ----------------------------------------------------------------------------------------------- -.752E+02 0.495E+02 0.199E+02 -.284E-13 0.125E-11 -.142E-12 0.752E+02 -.496E+02 -.199E+02 0.948E-02 0.155E+00 -.113E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50159 7.77908 0.68274 -0.006609 0.024370 0.007712 6.50301 9.75813 4.82202 -0.001348 -0.012345 -0.012526 0.75426 7.77616 2.09382 -0.005661 0.014822 -0.003854 0.75473 9.70879 3.44684 -0.020135 -0.014802 -0.000894 6.56236 13.70348 4.73417 -0.032069 -0.030717 -0.015353 0.78627 13.60840 3.32442 0.096164 0.012341 0.099898 6.51440 11.62332 0.69728 -0.006982 -0.046105 0.000123 6.47701 5.80700 4.79225 0.000367 -0.005713 -0.003453 0.76002 11.61039 2.08744 0.023522 -0.023197 0.004985 0.72874 5.78798 3.40269 0.001114 0.001105 0.001996 2.59189 16.66888 5.65211 -0.254720 -0.017569 -0.261339 6.50516 7.79246 6.11803 0.000147 0.011462 0.003786 6.50860 9.72288 10.17600 -0.008523 -0.047727 -0.007589 0.75905 7.80756 7.51949 -0.007397 -0.019474 -0.025552 0.76142 9.78741 8.80052 -0.006796 -0.023524 0.029041 6.52235 13.62151 10.28741 -0.022639 0.030713 -0.056785 0.77802 13.71931 8.93676 0.052064 -0.125186 -0.013577 6.51360 11.75257 6.10015 -0.005320 -0.003787 -0.010365 6.47638 5.78557 10.21528 0.000055 0.016593 0.002345 0.75916 11.77918 7.51238 -0.013255 0.070988 0.072459 0.73006 5.81035 8.82899 -0.000841 -0.011818 0.011679 2.66878 7.77474 0.68245 0.007573 0.012282 0.015300 2.67246 9.76124 4.81904 0.003407 -0.030192 -0.054429 4.58436 7.77817 2.09408 0.005476 0.020535 -0.006027 4.58926 9.71361 3.44489 0.021599 -0.024567 -0.000323 2.70904 13.67533 4.70389 0.041812 -0.148988 -0.068721 4.65206 13.62875 3.34079 -0.107609 0.040250 0.076928 2.68672 11.60015 0.72485 0.007682 0.009593 -0.024337 2.64493 5.80627 4.79070 0.003893 -0.011239 -0.008886 4.61249 11.62187 2.09463 -0.030302 -0.000227 0.048499 4.56080 5.78901 3.40314 0.005910 0.010003 -0.003059 2.67170 7.79539 6.11241 -0.002144 -0.021649 0.024431 2.67480 9.71498 10.17904 0.008974 -0.002781 0.008856 4.58647 7.79884 7.51562 0.009565 -0.005114 -0.015641 4.59065 9.77264 8.80193 0.011432 -0.017336 0.035357 2.68594 13.59197 10.32102 -0.005907 0.034660 -0.080798 4.58635 13.67822 8.92924 -0.057791 -0.017106 -0.010074 2.67321 11.74166 6.10723 0.009672 0.118368 -0.039813 2.64433 5.78437 10.21655 0.003705 -0.005250 -0.000110 4.59298 11.75564 7.50408 0.024994 0.071417 0.042281 4.55983 5.80631 8.82900 0.002220 -0.014919 0.009924 4.62637 16.71509 7.99626 0.327740 0.004172 0.221439 2.70003 15.02875 5.63587 0.104344 0.100381 0.014218 0.85071 14.93566 2.29620 -0.034886 0.000939 -0.024674 2.56044 4.50839 5.86484 -0.003558 0.005201 0.004892 0.64219 4.47976 2.34066 0.003420 0.005879 0.003425 2.78036 14.91358 0.51548 -0.004680 0.005199 0.035065 0.95281 15.15899 8.15120 -0.112479 0.156675 -0.034597 2.55908 4.47961 0.44525 0.000359 0.000330 -0.003423 0.64494 4.52163 7.74399 -0.002154 0.004113 -0.002986 6.54954 15.03242 5.71449 -0.055381 -0.017185 0.007097 4.70794 14.94200 2.29566 0.000945 -0.005781 -0.026472 6.39088 4.51000 5.86740 0.001249 0.002816 -0.000306 4.47602 4.48131 2.34030 0.002361 0.009635 0.005701 6.60374 14.94324 0.48468 -0.018402 0.011256 0.037588 4.55234 15.07263 8.05426 -0.067959 0.161509 -0.127373 6.39088 4.48072 0.44426 0.005171 0.013460 -0.007978 4.47600 4.51591 7.74586 -0.001468 0.004393 -0.000308 0.08596 15.02940 1.64147 0.001690 0.036573 -0.003317 7.15137 4.42356 6.51887 0.004592 -0.002647 0.001747 1.40077 4.38761 1.68926 0.002663 -0.000569 0.002051 2.00850 15.04201 1.15423 0.021948 -0.004277 -0.009291 0.20082 15.76612 7.98810 0.057303 -0.073404 0.023604 7.14948 4.38987 1.09611 -0.000966 -0.000623 -0.002988 1.40627 4.42953 7.09423 0.004608 0.001825 0.000676 7.18631 15.77007 5.60952 0.015348 0.034131 -0.026880 3.93090 15.04578 1.65410 0.027735 -0.006369 0.037543 3.32061 4.41781 6.51583 0.004298 0.005335 0.000241 5.23428 4.39116 1.68808 -0.000811 -0.002890 0.002975 5.83606 15.04944 1.13615 0.014342 0.020653 -0.000598 3.31769 4.38961 1.09702 0.000727 -0.001610 -0.002622 5.23703 4.42693 7.09509 0.002884 -0.000341 0.002497 3.32411 18.91288 7.10444 -0.187744 1.291918 0.219598 3.61329 17.36928 6.80035 0.323661 0.108869 -0.385928 6.17426 17.08488 7.79983 0.038815 -0.011696 -0.041326 2.78572 17.19346 4.17217 0.111600 -0.016248 -0.265703 4.27273 17.21830 9.47414 -0.079687 0.028833 -0.259923 1.01492 16.93271 5.92505 0.139072 0.103531 0.109880 3.18975 19.86666 7.32231 -0.477946 -0.278966 0.562418 4.49975 18.79020 5.64639 0.085947 -1.513182 0.161945 ----------------------------------------------------------------------------------- total drift: 0.010771 0.045770 -0.021298 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4472880497 eV energy without entropy= -444.4262020053 energy(sigma->0) = -444.44025937 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.725 0.922 0.056 1.703 2 0.723 0.925 0.061 1.709 3 0.725 0.924 0.057 1.705 4 0.723 0.931 0.062 1.716 5 0.705 0.924 0.166 1.794 6 0.710 0.927 0.153 1.790 7 0.726 0.940 0.060 1.726 8 0.706 0.915 0.148 1.769 9 0.726 0.941 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.626 0.950 0.482 2.057 12 0.725 0.925 0.057 1.707 13 0.723 0.930 0.062 1.715 14 0.725 0.924 0.057 1.706 15 0.724 0.923 0.060 1.707 16 0.711 0.927 0.153 1.791 17 0.705 0.923 0.166 1.795 18 0.725 0.920 0.056 1.701 19 0.706 0.916 0.149 1.771 20 0.726 0.915 0.055 1.697 21 0.706 0.915 0.149 1.770 22 0.725 0.924 0.057 1.705 23 0.723 0.926 0.061 1.711 24 0.725 0.923 0.056 1.704 25 0.723 0.930 0.062 1.716 26 0.705 0.914 0.169 1.787 27 0.711 0.919 0.152 1.782 28 0.726 0.942 0.060 1.727 29 0.706 0.915 0.148 1.769 30 0.726 0.939 0.059 1.723 31 0.706 0.916 0.149 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.708 36 0.710 0.929 0.153 1.792 37 0.704 0.915 0.167 1.786 38 0.725 0.921 0.056 1.702 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.624 0.944 0.478 2.045 43 1.238 2.970 0.005 4.213 44 1.248 2.935 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.193 48 1.245 2.942 0.010 4.197 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.945 0.010 4.198 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.934 0.009 4.191 56 1.236 2.968 0.005 4.209 57 1.247 2.932 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 0.146 0.006 0.000 0.152 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.152 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.131 0.007 0.000 0.138 74 0.999 2.080 0.007 3.086 75 1.473 3.753 0.005 5.231 76 1.475 3.752 0.006 5.233 77 1.475 3.746 0.006 5.227 78 1.472 3.754 0.005 5.231 79 1.471 3.745 0.007 5.222 80 1.498 3.570 0.001 5.069 -------------------------------------------------- tot 61.82 110.35 5.01 177.18 total amount of memory used by VASP MPI-rank0 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 799.994 User time (sec): 797.654 System time (sec): 2.340 Elapsed time (sec): 800.203 Maximum memory used (kb): 1596704. Average memory used (kb): N/A Minor page faults: 177661 Major page faults: 0 Voluntary context switches: 10277