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 0.849 0.308 0.063- 13 2.36 3 2.38 19 2.38 24 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.33 2 2.36 23 2.36 3 2.36 5 0.858 0.541 0.438- 51 1.65 6 2.36 18 2.37 27 2.37 6 0.104 0.538 0.307- 44 1.68 9 2.35 5 2.36 26 2.38 7 0.852 0.459 0.065- 13 2.34 30 2.36 16 2.36 9 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.345 0.662 0.517- 76 1.61 43 1.67 78 1.67 74 1.74 80 1.86 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.38 8 2.39 13 0.851 0.384 0.939- 7 2.34 1 2.36 15 2.36 35 2.36 14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.38 21 2.39 15 0.100 0.388 0.812- 13 2.36 14 2.36 33 2.36 20 2.38 16 0.850 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36 17 0.105 0.543 0.828- 48 1.66 36 2.34 16 2.35 20 2.40 18 0.851 0.464 0.563- 2 2.37 5 2.37 20 2.38 40 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.100 0.467 0.694- 38 2.38 18 2.38 15 2.38 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.349 0.307 0.063- 33 2.36 3 2.38 39 2.38 24 2.38 23 0.349 0.386 0.445- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.384 0.319- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.358 0.542 0.434- 43 1.64 27 2.37 6 2.38 38 2.40 27 0.610 0.538 0.307- 52 1.68 30 2.36 26 2.37 5 2.37 28 0.352 0.458 0.068- 36 2.33 33 2.34 30 2.36 9 2.36 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.604 0.459 0.193- 25 2.34 27 2.36 7 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 0.309 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37 36 0.352 0.536 0.953- 47 1.68 28 2.33 17 2.34 37 2.35 37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.465 0.563- 23 2.37 40 2.37 20 2.38 26 2.40 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.37 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 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.596 0.660 0.745- 77 1.60 75 1.60 56 1.64 74 1.71 43 0.369 0.596 0.514- 26 1.64 11 1.67 44 0.111 0.590 0.211- 59 1.01 6 1.68 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.365 0.589 0.048- 62 1.01 36 1.68 48 0.144 0.601 0.765- 63 0.97 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.863 0.592 0.533- 66 0.98 5 1.65 52 0.615 0.591 0.213- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.177 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.01 16 1.68 56 0.597 0.595 0.745- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.053 0.620 0.721- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.936 0.623 0.515- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.432 0.755 0.661- 79 0.97 74 0.443 0.687 0.649- 42 1.71 11 1.74 75 0.791 0.679 0.715- 42 1.60 76 0.302 0.681 0.378- 11 1.61 77 0.545 0.681 0.879- 42 1.60 78 0.139 0.667 0.564- 11 1.67 79 0.430 0.794 0.665- 73 0.97 80 0.571 0.686 0.489- 11 1.86 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) 0.849238170 0.307535150 0.063080750 0.849651590 0.385242800 0.444905310 0.099318040 0.307396450 0.193155000 0.099662530 0.383595550 0.318346600 0.857900420 0.540745670 0.438148220 0.104468900 0.538199850 0.307481800 0.852243120 0.459005010 0.064817830 0.845393550 0.229658900 0.442260840 0.100616550 0.458963950 0.194377200 0.095292110 0.228919450 0.313981090 0.345275290 0.661865140 0.517134970 0.849445570 0.307902440 0.564859770 0.850512660 0.384121750 0.938923040 0.099686080 0.309062000 0.694147260 0.100224260 0.387624000 0.811519030 0.850350840 0.537920520 0.948855100 0.104536430 0.542546620 0.827541820 0.851009170 0.463883330 0.563000010 0.845435710 0.228893610 0.942664700 0.100078220 0.466850510 0.693676910 0.095674960 0.230069980 0.814769520 0.349024020 0.307420930 0.062942240 0.349260680 0.386487810 0.445226810 0.598865450 0.307722610 0.193246540 0.599472600 0.383992590 0.318532360 0.357907910 0.541761320 0.433557440 0.609733990 0.538306610 0.307189420 0.351688270 0.458108510 0.068072610 0.345295730 0.229875750 0.442095000 0.603634730 0.459072200 0.193398990 0.595342620 0.229154680 0.313991450 0.348923960 0.308545330 0.563923890 0.349455610 0.384024980 0.939563750 0.598762060 0.308243170 0.693538120 0.599529830 0.386226910 0.812368560 0.351521980 0.536178510 0.953467050 0.598107860 0.539647850 0.824477100 0.349284000 0.465162180 0.563160300 0.345498200 0.228849620 0.942808490 0.599746600 0.464488510 0.692209570 0.595319310 0.229563240 0.814623980 0.596029530 0.659926130 0.744628440 0.368571420 0.596467070 0.514371530 0.110658270 0.589860150 0.210839990 0.334599540 0.178443240 0.540832860 0.084295070 0.177181330 0.216099770 0.365126660 0.588628300 0.047804680 0.144175020 0.601084090 0.764620090 0.334331740 0.177253670 0.041019510 0.084556630 0.179236090 0.714355490 0.863136520 0.591806810 0.533288490 0.615089250 0.590740350 0.212509640 0.834349760 0.178236460 0.541013040 0.584549170 0.177469450 0.215937540 0.860504290 0.590019720 0.044657380 0.596990540 0.595245310 0.745336780 0.834444770 0.177266480 0.040840180 0.584583180 0.178598330 0.714618980 0.010838900 0.593064290 0.150222800 0.933452350 0.175102590 0.601323580 0.183145340 0.173713770 0.155799750 0.263563660 0.594089540 0.105632830 0.052841020 0.619659460 0.720567270 0.933364000 0.173809930 0.101080160 0.183931490 0.175654610 0.654383930 0.936183590 0.622630790 0.515338230 0.513461040 0.594090690 0.153065740 0.433753520 0.174861380 0.600928440 0.683449430 0.174026580 0.155656900 0.760801390 0.594390380 0.105040320 0.433270350 0.173871600 0.101269670 0.683812030 0.175255000 0.654424660 0.431807890 0.755439740 0.660978830 0.442879500 0.687452280 0.649314250 0.790821190 0.678906170 0.714653090 0.302081220 0.680834220 0.378348920 0.545382250 0.680527570 0.879117340 0.138530620 0.667013640 0.564203620 0.429516750 0.793865570 0.664770710 0.570774210 0.685875560 0.489315470 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) 0.84923817 0.30753515 0.06308075 0.84965159 0.38524280 0.44490531 0.09931804 0.30739645 0.19315500 0.09966253 0.38359555 0.31834660 0.85790042 0.54074567 0.43814822 0.10446890 0.53819985 0.30748180 0.85224312 0.45900501 0.06481783 0.84539355 0.22965890 0.44226084 0.10061655 0.45896395 0.19437720 0.09529211 0.22891945 0.31398109 0.34527529 0.66186514 0.51713497 0.84944557 0.30790244 0.56485977 0.85051266 0.38412175 0.93892304 0.09968608 0.30906200 0.69414726 0.10022426 0.38762400 0.81151903 0.85035084 0.53792052 0.94885510 0.10453643 0.54254662 0.82754182 0.85100917 0.46388333 0.56300001 0.84543571 0.22889361 0.94266470 0.10007822 0.46685051 0.69367691 0.09567496 0.23006998 0.81476952 0.34902402 0.30742093 0.06294224 0.34926068 0.38648781 0.44522681 0.59886545 0.30772261 0.19324654 0.59947260 0.38399259 0.31853236 0.35790791 0.54176132 0.43355744 0.60973399 0.53830661 0.30718942 0.35168827 0.45810851 0.06807261 0.34529573 0.22987575 0.44209500 0.60363473 0.45907220 0.19339899 0.59534262 0.22915468 0.31399145 0.34892396 0.30854533 0.56392389 0.34945561 0.38402498 0.93956375 0.59876206 0.30824317 0.69353812 0.59952983 0.38622691 0.81236856 0.35152198 0.53617851 0.95346705 0.59810786 0.53964785 0.82447710 0.34928400 0.46516218 0.56316030 0.34549820 0.22884962 0.94280849 0.59974660 0.46448851 0.69220957 0.59531931 0.22956324 0.81462398 0.59602953 0.65992613 0.74462844 0.36857142 0.59646707 0.51437153 0.11065827 0.58986015 0.21083999 0.33459954 0.17844324 0.54083286 0.08429507 0.17718133 0.21609977 0.36512666 0.58862830 0.04780468 0.14417502 0.60108409 0.76462009 0.33433174 0.17725367 0.04101951 0.08455663 0.17923609 0.71435549 0.86313652 0.59180681 0.53328849 0.61508925 0.59074035 0.21250964 0.83434976 0.17823646 0.54101304 0.58454917 0.17746945 0.21593754 0.86050429 0.59001972 0.04465738 0.59699054 0.59524531 0.74533678 0.83444477 0.17726648 0.04084018 0.58458318 0.17859833 0.71461898 0.01083890 0.59306429 0.15022280 0.93345235 0.17510259 0.60132358 0.18314534 0.17371377 0.15579975 0.26356366 0.59408954 0.10563283 0.05284102 0.61965946 0.72056727 0.93336400 0.17380993 0.10108016 0.18393149 0.17565461 0.65438393 0.93618359 0.62263079 0.51533823 0.51346104 0.59409069 0.15306574 0.43375352 0.17486138 0.60092844 0.68344943 0.17402658 0.15565690 0.76080139 0.59439038 0.10504032 0.43327035 0.17387160 0.10126967 0.68381203 0.17525500 0.65442466 0.43180789 0.75543974 0.66097883 0.44287950 0.68745228 0.64931425 0.79082119 0.67890617 0.71465309 0.30208122 0.68083422 0.37834892 0.54538225 0.68052757 0.87911734 0.13853062 0.66701364 0.56420362 0.42951675 0.79386557 0.66477071 0.57077421 0.68587556 0.48931547 position of ions in cartesian coordinates (Angst): 6.50779702 7.78869672 0.68362249 6.51096510 9.75673620 4.82155452 0.76108407 7.78518397 2.09327096 0.76372393 9.71501762 3.45000487 6.57417671 13.69503299 4.74832618 0.80055563 13.63055704 3.33226021 6.53082425 11.62485268 0.70244768 6.47833531 5.81638723 4.79289571 0.77103468 11.62381279 2.10651625 0.73023297 5.79765977 3.40269471 2.64587907 16.76252891 5.60432612 6.50938635 7.79799878 6.12153219 6.51756356 9.72834426 10.17535310 0.76390440 7.82736602 7.52265433 0.76802853 9.81704295 8.79464272 6.51632352 13.62348267 10.28298942 0.80107312 13.74064421 8.96828586 6.52136837 11.74840199 6.10137749 6.47865839 5.79700535 10.21590245 0.76690941 11.82354939 7.51755703 0.73316679 5.82679833 8.82986913 2.67460597 7.78580396 0.68212142 2.67641952 9.78826757 4.82503870 4.58916583 7.79344437 2.09426300 4.59381848 9.72507313 3.45201800 2.74268411 13.72075554 4.69857470 4.67245254 13.63326087 3.32909161 2.69502238 11.60214775 0.73772057 2.64603571 5.82187922 4.79109846 4.62571330 11.62655435 2.09591514 4.56217003 5.80361726 3.40280698 2.67383920 7.81428074 6.11138982 2.67791328 9.72589345 10.18229665 4.58837354 7.80662817 7.51605293 4.59425704 9.78165997 8.80384930 2.69374808 13.57936418 10.33297032 4.58336034 13.66722938 8.93507270 2.67659822 11.78079040 6.10311459 2.64758726 5.79589125 10.21746074 4.59591817 11.76372890 7.50165508 4.56199140 5.81396453 8.82829187 4.56743389 16.71342115 8.06973201 2.82439965 15.10624431 5.57437801 0.84798539 14.93891613 2.28492779 2.56406973 4.51928918 5.86114632 0.64596155 4.48732980 2.34192939 2.79800211 14.90771805 0.51807175 1.10482760 15.22317588 8.28638672 2.56201756 4.48916190 0.44453909 0.64796591 4.53936906 7.74165618 6.61430147 14.98821763 5.77938602 4.71349043 14.96120825 2.30302222 6.39370565 4.51405223 5.86309898 4.47945874 4.49462678 2.34017126 6.59413042 14.94295743 0.48396364 4.57479821 15.07530177 8.07740847 6.39443372 4.48948633 0.44259565 4.47971937 4.52321703 7.74451169 0.08305957 15.02006482 1.62800354 7.15313870 4.43468321 6.51669998 1.40346105 4.39950968 1.68844240 2.01971468 15.04603051 1.14477044 0.40492602 15.69361942 7.80897485 7.15246167 4.40194505 1.09543197 1.40948540 4.44866378 7.09172879 7.17406847 15.76887191 5.58485439 3.93470330 15.04605963 1.65881322 3.32389660 4.42857428 6.51241775 5.23734133 4.40743197 1.68689430 5.83009713 15.05364964 1.13834926 3.32019402 4.40350692 1.09748574 5.24011997 4.43854318 7.09217019 3.30898704 19.13241794 7.16319944 3.39382990 17.41055393 7.03678735 6.06014186 17.19411344 7.74488135 2.31487860 17.24294362 4.10026562 4.17931872 17.23517734 9.52722318 1.06157399 16.89292085 6.11442132 3.29142981 20.10559820 7.20429302 4.37389985 17.37062161 5.30283897 -------------------------------------------------------------------------------------------------------- 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 810222. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9207. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2358 Maximum index for augmentation-charges 4210 (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) : 0.2100412E+04 (-0.1160177E+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 = 23561.51342731 -Hartree energ DENC = -37739.80390498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.95730790 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01641215 eigenvalues EBANDS = -531.35852023 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.41207504 eV energy without entropy = 2100.39566289 energy(sigma->0) = 2100.40660433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2240115E+04 (-0.2151229E+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 = 23561.51342731 -Hartree energ DENC = -37739.80390498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.95730790 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02901271 eigenvalues EBANDS = -2771.42808927 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.70291886 eV energy without entropy = -139.67390615 energy(sigma->0) = -139.69324796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3253059E+03 (-0.3209560E+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 = 23561.51342731 -Hartree energ DENC = -37739.80390498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.95730790 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02613896 eigenvalues EBANDS = -3096.73688228 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.00883811 eV energy without entropy = -464.98269916 energy(sigma->0) = -465.00012513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1281432E+02 (-0.1276829E+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 = 23561.51342731 -Hartree energ DENC = -37739.80390498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.95730790 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02533583 eigenvalues EBANDS = -3109.55200668 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.82315939 eV energy without entropy = -477.79782356 energy(sigma->0) = -477.81471411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4591124E+00 (-0.4588617E+00) number of electron 326.0000110 magnetization augmentation part 12.2172202 magnetization Broyden mixing: rms(total) = 0.42765E+01 rms(broyden)= 0.42730E+01 rms(prec ) = 0.44712E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -37739.80390498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.95730790 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02538540 eigenvalues EBANDS = -3110.01106955 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.28227182 eV energy without entropy = -478.25688643 energy(sigma->0) = -478.27381002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2983491E+02 (-0.1469880E+02) number of electron 326.0000113 magnetization augmentation part 9.3777504 magnetization Broyden mixing: rms(total) = 0.27039E+01 rms(broyden)= 0.27017E+01 rms(prec ) = 0.27574E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9016 0.9016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38148.60242217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.38275927 PAW double counting = 19876.70969532 -19207.78548267 entropy T*S EENTRO = 0.04795027 eigenvalues EBANDS = -2691.59516137 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.44735984 eV energy without entropy = -448.49531011 energy(sigma->0) = -448.46334326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2429674E+01 (-0.2465089E+01) number of electron 326.0000115 magnetization augmentation part 8.9990177 magnetization Broyden mixing: rms(total) = 0.12435E+01 rms(broyden)= 0.12426E+01 rms(prec ) = 0.12811E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0420 0.9456 1.1384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38193.09219997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.25438259 PAW double counting = 26787.98979990 -26118.96440322 entropy T*S EENTRO = -0.07104411 eigenvalues EBANDS = -2648.52952261 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01768590 eV energy without entropy = -445.94664179 energy(sigma->0) = -445.99400453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6598787E+00 (-0.1392466E+01) number of electron 326.0000113 magnetization augmentation part 9.0071187 magnetization Broyden mixing: rms(total) = 0.83687E+00 rms(broyden)= 0.83513E+00 rms(prec ) = 0.89663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0662 1.3563 1.2511 0.5912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38199.46208209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.58966286 PAW double counting = 30838.32989569 -30168.83376450 entropy T*S EENTRO = 0.00352182 eigenvalues EBANDS = -2645.70009987 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.67756458 eV energy without entropy = -446.68108639 energy(sigma->0) = -446.67873852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1083715E+01 (-0.5185601E+00) number of electron 326.0000114 magnetization augmentation part 9.4100720 magnetization Broyden mixing: rms(total) = 0.57244E+00 rms(broyden)= 0.56833E+00 rms(prec ) = 0.65271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1582 2.2911 0.9548 0.9548 0.4320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38217.29854650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.03762701 PAW double counting = 32731.66182459 -32061.98471654 entropy T*S EENTRO = -0.05643882 eigenvalues EBANDS = -2628.34890119 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59384993 eV energy without entropy = -445.53741111 energy(sigma->0) = -445.57503699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2360 total energy-change (2. order) :-0.3807855E+00 (-0.7953215E+00) number of electron 326.0000110 magnetization augmentation part 9.0723282 magnetization Broyden mixing: rms(total) = 0.48425E+00 rms(broyden)= 0.47887E+00 rms(prec ) = 0.54473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0926 2.3504 1.0215 1.0215 0.7276 0.3420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38251.75885288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14653311 PAW double counting = 34903.80874324 -34234.38506893 entropy T*S EENTRO = 0.00424817 eigenvalues EBANDS = -2597.18553963 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97463540 eV energy without entropy = -445.97888358 energy(sigma->0) = -445.97605146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.4461504E+00 (-0.3785112E-01) number of electron 326.0000112 magnetization augmentation part 9.0629500 magnetization Broyden mixing: rms(total) = 0.33280E+00 rms(broyden)= 0.33275E+00 rms(prec ) = 0.38240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0813 2.3716 1.2279 1.0005 0.7496 0.7496 0.3887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38257.00700069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46447264 PAW double counting = 34974.74541732 -34305.24823308 entropy T*S EENTRO = -0.01753556 eigenvalues EBANDS = -2591.86090720 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52848505 eV energy without entropy = -445.51094949 energy(sigma->0) = -445.52263986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6439664E-01 (-0.1664021E+00) number of electron 326.0000114 magnetization augmentation part 9.2602862 magnetization Broyden mixing: rms(total) = 0.28794E+00 rms(broyden)= 0.28386E+00 rms(prec ) = 0.32121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9950 2.3855 1.3602 0.9053 0.9053 0.4400 0.4841 0.4841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38257.79588677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43949828 PAW double counting = 34810.62937435 -34141.00190647 entropy T*S EENTRO = -0.06670616 eigenvalues EBANDS = -2591.06376317 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46408841 eV energy without entropy = -445.39738226 energy(sigma->0) = -445.44185303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2439761E-01 (-0.3223435E-01) number of electron 326.0000113 magnetization augmentation part 9.1801706 magnetization Broyden mixing: rms(total) = 0.75286E-01 rms(broyden)= 0.73418E-01 rms(prec ) = 0.77101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8885 2.3829 1.4232 0.8911 0.8911 0.4454 0.4438 0.4438 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38257.89193834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51216792 PAW double counting = 34814.78234066 -34145.17992404 entropy T*S EENTRO = -0.04297724 eigenvalues EBANDS = -2591.01466129 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43969080 eV energy without entropy = -445.39671357 energy(sigma->0) = -445.42536506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1338967E-01 (-0.1293439E-02) number of electron 326.0000114 magnetization augmentation part 9.2232078 magnetization Broyden mixing: rms(total) = 0.14503E+00 rms(broyden)= 0.14472E+00 rms(prec ) = 0.16160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1424 2.6692 2.6692 0.8315 0.8315 0.9470 0.9470 0.6821 0.3521 0.3521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38258.37352384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51591356 PAW double counting = 34778.11808191 -34108.50116932 entropy T*S EENTRO = -0.06239784 eigenvalues EBANDS = -2590.54528647 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45308047 eV energy without entropy = -445.39068263 energy(sigma->0) = -445.43228119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.6187456E-01 (-0.1894993E-01) number of electron 326.0000115 magnetization augmentation part 9.3042079 magnetization Broyden mixing: rms(total) = 0.37077E+00 rms(broyden)= 0.36993E+00 rms(prec ) = 0.42356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0858 2.4837 2.4837 1.0221 1.0221 0.9333 0.9333 0.6226 0.6226 0.3671 0.3671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38260.58452825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61796701 PAW double counting = 34577.25826424 -33907.60190366 entropy T*S EENTRO = -0.06393661 eigenvalues EBANDS = -2588.53611929 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.51495503 eV energy without entropy = -445.45101843 energy(sigma->0) = -445.49364283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2536 total energy-change (2. order) : 0.8061162E-01 (-0.7286104E-01) number of electron 326.0000113 magnetization augmentation part 9.1594170 magnetization Broyden mixing: rms(total) = 0.83902E-01 rms(broyden)= 0.76221E-01 rms(prec ) = 0.86039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0580 2.8563 2.4744 0.9912 0.9552 0.9552 0.7220 0.7220 0.7530 0.4693 0.3695 0.3695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38261.11857131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75498973 PAW double counting = 34654.63022810 -33985.02004488 entropy T*S EENTRO = -0.03240974 eigenvalues EBANDS = -2588.04383682 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43434341 eV energy without entropy = -445.40193367 energy(sigma->0) = -445.42354016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1986954E-01 (-0.1579233E-02) number of electron 326.0000112 magnetization augmentation part 9.1584457 magnetization Broyden mixing: rms(total) = 0.85504E-01 rms(broyden)= 0.85199E-01 rms(prec ) = 0.95346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9784 2.8410 2.4860 0.9825 0.9567 0.9567 0.7233 0.7233 0.7506 0.4466 0.3681 0.3681 0.1383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38261.09501155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75402146 PAW double counting = 34637.07077816 -33967.45470981 entropy T*S EENTRO = -0.03186019 eigenvalues EBANDS = -2588.09273255 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45421295 eV energy without entropy = -445.42235277 energy(sigma->0) = -445.44359289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.1490728E-02 (-0.1441632E-03) number of electron 326.0000112 magnetization augmentation part 9.1621586 magnetization Broyden mixing: rms(total) = 0.76254E-01 rms(broyden)= 0.76251E-01 rms(prec ) = 0.85329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9472 2.7244 2.4865 1.0224 0.9479 0.9479 0.7163 0.7163 0.7715 0.4367 0.3648 0.3648 0.4072 0.4072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38260.95700606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.74492680 PAW double counting = 34629.51942900 -33959.89900922 entropy T*S EENTRO = -0.03338417 eigenvalues EBANDS = -2588.22298009 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45272223 eV energy without entropy = -445.41933805 energy(sigma->0) = -445.44159417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.8338669E-03 (-0.3457976E-04) number of electron 326.0000113 magnetization augmentation part 9.1648782 magnetization Broyden mixing: rms(total) = 0.68427E-01 rms(broyden)= 0.68426E-01 rms(prec ) = 0.76915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0364 2.6672 2.3960 1.2857 1.0021 1.0021 0.9920 0.9920 0.9240 0.7089 0.7089 0.6022 0.3706 0.3706 0.4870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38260.87182946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73991565 PAW double counting = 34627.39948625 -33957.77740961 entropy T*S EENTRO = -0.03438494 eigenvalues EBANDS = -2588.30296777 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45188836 eV energy without entropy = -445.41750342 energy(sigma->0) = -445.44042671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.1029030E-02 (-0.6959891E-03) number of electron 326.0000113 magnetization augmentation part 9.1887610 magnetization Broyden mixing: rms(total) = 0.10007E-01 rms(broyden)= 0.81053E-02 rms(prec ) = 0.10130E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0295 2.7941 2.4256 1.1489 1.1489 1.2684 0.9327 0.9327 0.7797 0.7797 0.6711 0.6711 0.6846 0.3701 0.3701 0.4645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38260.80767951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72662908 PAW double counting = 34593.52874155 -33923.89680999 entropy T*S EENTRO = -0.04689460 eigenvalues EBANDS = -2588.35014739 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45085933 eV energy without entropy = -445.40396473 energy(sigma->0) = -445.43522780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1699708E-02 (-0.1048743E-03) number of electron 326.0000113 magnetization augmentation part 9.1876591 magnetization Broyden mixing: rms(total) = 0.55844E-02 rms(broyden)= 0.55366E-02 rms(prec ) = 0.68738E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0412 2.8296 2.4635 1.1689 1.1689 1.1634 1.1634 0.8074 0.8074 0.9251 0.9251 0.7044 0.7044 0.6160 0.3704 0.3704 0.4715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38260.75290573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72525515 PAW double counting = 34589.12345672 -33919.48994075 entropy T*S EENTRO = -0.04614386 eigenvalues EBANDS = -2588.40758209 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45255904 eV energy without entropy = -445.40641518 energy(sigma->0) = -445.43717775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2288 total energy-change (2. order) :-0.2224502E-02 (-0.7798629E-04) number of electron 326.0000113 magnetization augmentation part 9.2003997 magnetization Broyden mixing: rms(total) = 0.36762E-01 rms(broyden)= 0.36626E-01 rms(prec ) = 0.41952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0714 2.7102 2.2731 2.2731 1.2050 1.2050 1.0714 1.0714 0.8231 0.8231 0.6794 0.6794 0.7607 0.7607 0.6671 0.3704 0.3704 0.4710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38260.58714940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71250580 PAW double counting = 34581.35038951 -33911.70903850 entropy T*S EENTRO = -0.05177387 eigenvalues EBANDS = -2588.56501861 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45478354 eV energy without entropy = -445.40300967 energy(sigma->0) = -445.43752558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.4427441E-03 (-0.4075691E-04) number of electron 326.0000113 magnetization augmentation part 9.1960273 magnetization Broyden mixing: rms(total) = 0.21456E-01 rms(broyden)= 0.21438E-01 rms(prec ) = 0.24364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1368 3.0454 2.7385 1.9638 1.6593 1.2249 1.2249 1.0329 1.0329 0.8374 0.8374 0.8075 0.8075 0.6998 0.6998 0.6382 0.3704 0.3704 0.4712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38260.57125670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71937054 PAW double counting = 34590.38082982 -33920.74162088 entropy T*S EENTRO = -0.04921717 eigenvalues EBANDS = -2588.58863342 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45522628 eV energy without entropy = -445.40600912 energy(sigma->0) = -445.43882056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1134028E-02 (-0.2744198E-04) number of electron 326.0000113 magnetization augmentation part 9.1962789 magnetization Broyden mixing: rms(total) = 0.23559E-01 rms(broyden)= 0.23558E-01 rms(prec ) = 0.27072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1690 3.5379 2.7998 2.5329 1.3705 1.3705 1.3807 0.8945 0.8945 0.9421 0.9421 0.6975 0.6975 0.8234 0.8234 0.3704 0.3704 0.6907 0.4712 0.5998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38260.55182576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72408149 PAW double counting = 34596.12062342 -33926.48477665 entropy T*S EENTRO = -0.04973399 eigenvalues EBANDS = -2588.61003034 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45636031 eV energy without entropy = -445.40662632 energy(sigma->0) = -445.43978231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1516511E-03 (-0.2084403E-04) number of electron 326.0000113 magnetization augmentation part 9.1910252 magnetization Broyden mixing: rms(total) = 0.85318E-02 rms(broyden)= 0.84275E-02 rms(prec ) = 0.96904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2065 4.5994 2.4776 2.4776 1.5006 1.5006 0.9768 0.9768 1.1383 1.1383 0.8157 0.8157 0.9604 0.7010 0.7010 0.7471 0.7471 0.6447 0.3704 0.3704 0.4713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38260.56797715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73376695 PAW double counting = 34605.68450259 -33936.05263641 entropy T*S EENTRO = -0.04715456 eigenvalues EBANDS = -2588.60231490 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45651196 eV energy without entropy = -445.40935741 energy(sigma->0) = -445.44079378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1974033E-03 (-0.9862981E-05) number of electron 326.0000113 magnetization augmentation part 9.1894099 magnetization Broyden mixing: rms(total) = 0.47345E-02 rms(broyden)= 0.47004E-02 rms(prec ) = 0.54449E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2321 4.8083 2.6439 2.3537 1.7373 1.7373 1.0685 1.0685 1.1589 1.1589 0.8420 0.8420 0.9770 0.7000 0.7000 0.7758 0.7758 0.3704 0.3704 0.6877 0.6261 0.4714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38260.55967739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73707582 PAW double counting = 34603.52145903 -33933.88981812 entropy T*S EENTRO = -0.04653755 eigenvalues EBANDS = -2588.61451267 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45670936 eV energy without entropy = -445.41017181 energy(sigma->0) = -445.44119685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1193421E-03 (-0.2268633E-05) number of electron 326.0000113 magnetization augmentation part 9.1885233 magnetization Broyden mixing: rms(total) = 0.23689E-02 rms(broyden)= 0.23435E-02 rms(prec ) = 0.26883E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2956 6.0091 2.7487 2.4588 1.7678 1.7678 1.1592 1.1592 0.9989 0.9989 1.1138 1.1138 0.8453 0.8453 0.6984 0.6984 0.8104 0.8104 0.3704 0.3704 0.6590 0.6290 0.4714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38260.45870596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73486139 PAW double counting = 34601.43724056 -33931.80420963 entropy T*S EENTRO = -0.04608019 eigenvalues EBANDS = -2588.71523639 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45682871 eV energy without entropy = -445.41074851 energy(sigma->0) = -445.44146864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1256 total energy-change (2. order) :-0.1215070E-03 (-0.1568765E-05) number of electron 326.0000113 magnetization augmentation part 9.1873365 magnetization Broyden mixing: rms(total) = 0.13358E-02 rms(broyden)= 0.12815E-02 rms(prec ) = 0.14613E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 6.7809 2.9006 2.3967 1.8382 1.3917 1.3917 1.2867 1.2867 1.0558 1.0558 1.2573 0.8505 0.8505 0.6992 0.6992 0.8272 0.8272 0.3704 0.3704 0.7554 0.6918 0.6352 0.4714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38260.35779723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73420629 PAW double counting = 34602.41927859 -33932.78651811 entropy T*S EENTRO = -0.04545100 eigenvalues EBANDS = -2588.81597026 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45695021 eV energy without entropy = -445.41149922 energy(sigma->0) = -445.44179988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1200 total energy-change (2. order) :-0.5070870E-04 (-0.1857509E-05) number of electron 326.0000113 magnetization augmentation part 9.1870729 magnetization Broyden mixing: rms(total) = 0.15521E-02 rms(broyden)= 0.15491E-02 rms(prec ) = 0.17475E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 6.8777 2.7894 2.2169 2.2169 1.5948 1.5948 1.1748 1.1748 1.0047 1.0047 0.8396 0.8396 1.0170 0.9540 0.9540 0.6996 0.6996 0.7748 0.7748 0.3704 0.3704 0.6364 0.6536 0.4714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38260.28305397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73317853 PAW double counting = 34602.58323759 -33932.95058302 entropy T*S EENTRO = -0.04540420 eigenvalues EBANDS = -2588.88967737 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45700092 eV energy without entropy = -445.41159672 energy(sigma->0) = -445.44186619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7070426E-05 (-0.3055648E-06) number of electron 326.0000113 magnetization augmentation part 9.1870729 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23561.51342731 -Hartree energ DENC = -38260.25365282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73204950 PAW double counting = 34601.77889079 -33932.14553339 entropy T*S EENTRO = -0.04558939 eigenvalues EBANDS = -2588.91847420 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45700799 eV energy without entropy = -445.41141860 energy(sigma->0) = -445.44181153 -------------------------------------------------------------------------------------------------------- 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 -89.7823 2 -89.8026 3 -89.7786 4 -89.7757 5 -89.9475 6 -89.9439 7 -89.6375 8 -90.1216 9 -89.6375 10 -90.1126 11 -90.3048 12 -89.7443 13 -89.7764 14 -89.7587 15 -89.8281 16 -89.8690 17 -89.8296 18 -89.7636 19 -90.1154 20 -89.7703 21 -90.1252 22 -89.7734 23 -89.8280 24 -89.7843 25 -89.7804 26 -89.9806 27 -89.9303 28 -89.6071 29 -90.1268 30 -89.6282 31 -90.1146 32 -89.7595 33 -89.7807 34 -89.7543 35 -89.8271 36 -89.8084 37 -89.9944 38 -89.7751 39 -90.1081 40 -89.7920 41 -90.1225 42 -90.5111 43 -76.2441 44 -76.6802 45 -76.9068 46 -76.9045 47 -76.6430 48 -76.3530 49 -76.9029 50 -76.9074 51 -76.4564 52 -76.6681 53 -76.8969 54 -76.9046 55 -76.6794 56 -76.5793 57 -76.9092 58 -76.8989 59 -39.8614 60 -40.2117 61 -40.2381 62 -39.8585 63 -40.2433 64 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-.120E+02 0.658E-02 0.334E-02 0.338E-02 0.217E+02 -.808E+03 -.381E+02 -.225E+02 0.856E+03 0.401E+02 0.856E+00 -.485E+02 -.199E+01 0.424E-03 -.852E-02 -.101E-02 -.236E+03 -.790E+03 0.246E+03 0.260E+03 0.800E+03 -.254E+03 -.241E+02 -.108E+02 0.843E+01 -.703E-02 0.219E-02 0.139E-01 ----------------------------------------------------------------------------------------------- -.623E+02 0.573E+02 0.285E+02 0.114E-12 -.909E-12 -.284E-13 0.623E+02 -.573E+02 -.285E+02 -.231E-02 0.571E-01 0.670E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50780 7.78870 0.68362 -0.003370 0.025509 0.015035 6.51097 9.75674 4.82155 0.005230 0.001588 -0.005959 0.76108 7.78518 2.09327 -0.004711 0.015931 0.001820 0.76372 9.71502 3.45000 -0.018880 -0.000623 0.013366 6.57418 13.69503 4.74833 -0.010892 0.049636 0.027493 0.80056 13.63056 3.33226 0.119733 0.012895 0.035953 6.53082 11.62485 0.70245 0.004418 -0.007778 -0.032271 6.47834 5.81639 4.79290 -0.000353 -0.011263 -0.010892 0.77103 11.62381 2.10652 0.008062 -0.045703 -0.048331 0.73023 5.79766 3.40269 0.000685 0.003105 0.003433 2.64588 16.76253 5.60433 0.230843 0.060896 -0.144758 6.50939 7.79800 6.12153 0.003416 0.004718 0.017315 6.51756 9.72834 10.17535 -0.005562 -0.005916 -0.029275 0.76390 7.82737 7.52265 -0.001650 -0.012975 -0.031637 0.76803 9.81704 8.79464 -0.007239 -0.053660 0.054260 6.51632 13.62348 10.28299 0.042781 0.012080 -0.009686 0.80107 13.74064 8.96829 0.090066 0.098311 -0.178159 6.52137 11.74840 6.10138 -0.009355 -0.019489 0.026383 6.47866 5.79701 10.21590 0.000601 0.007131 -0.000489 0.76691 11.82355 7.51756 -0.014010 -0.026762 0.036898 0.73317 5.82680 8.82987 -0.000770 -0.007822 0.010295 2.67461 7.78580 0.68212 0.004488 0.007013 0.020397 2.67642 9.78827 4.82504 0.007424 -0.043339 -0.050566 4.58917 7.79344 2.09426 0.009462 0.011604 -0.002022 4.59382 9.72507 3.45202 0.031844 -0.019673 0.003045 2.74268 13.72076 4.69857 0.026838 0.211815 0.157954 4.67245 13.63326 3.32909 -0.090034 0.077026 0.073185 2.69502 11.60215 0.73772 0.021621 -0.037947 0.013554 2.64604 5.82188 4.79110 0.001384 -0.011641 -0.013423 4.62571 11.62655 2.09592 0.019553 -0.005625 0.017933 4.56217 5.80362 3.40281 0.002479 0.009112 0.000918 2.67384 7.81428 6.11139 0.005909 -0.027237 0.037773 2.67791 9.72589 10.18230 0.011288 0.001081 -0.029414 4.58837 7.80663 7.51605 0.006688 0.005680 -0.014353 4.59426 9.78166 8.80385 0.019268 -0.017506 0.049094 2.69375 13.57936 10.33297 0.048690 0.039616 -0.010803 4.58336 13.66723 8.93507 0.050803 0.081723 -0.041041 2.67660 11.78079 6.10311 0.017424 0.121135 -0.023155 2.64759 5.79589 10.21746 0.003083 -0.015065 -0.007906 4.59592 11.76373 7.50166 0.014173 0.022871 0.019513 4.56199 5.81396 8.82829 0.001835 -0.008099 0.008188 4.56743 16.71342 8.06973 -0.139576 0.045485 0.034177 2.82440 15.10624 5.57438 0.028658 -0.152507 -0.216276 0.84799 14.93892 2.28493 -0.054040 -0.022459 -0.041465 2.56407 4.51929 5.86115 -0.004784 0.023900 0.012115 0.64596 4.48733 2.34193 0.003303 0.016199 0.001063 2.79800 14.90772 0.51807 0.004880 0.009883 0.073440 1.10483 15.22318 8.28639 -0.018174 -0.568377 0.317015 2.56202 4.48916 0.44454 -0.000380 0.003830 0.001695 0.64797 4.53937 7.74166 0.000860 0.019764 -0.000738 6.61430 14.98822 5.77939 0.023737 -0.117686 0.000229 4.71349 14.96121 2.30302 0.002910 -0.052683 -0.032688 6.39371 4.51405 5.86310 0.001624 0.009414 0.003241 4.47946 4.49463 2.34017 0.002041 0.017831 0.002929 6.59413 14.94296 0.48396 -0.008690 0.022595 0.030066 4.57480 15.07530 8.07741 0.037372 0.116509 0.060362 6.39443 4.48949 0.44260 0.006813 0.014650 -0.004471 4.47972 4.52322 7.74451 0.002987 0.009629 -0.000210 0.08306 15.02006 1.62800 -0.004469 0.047580 -0.007569 7.15314 4.43468 6.51670 0.002752 -0.008286 0.001465 1.40346 4.39951 1.68844 0.001448 -0.003540 0.004369 2.01971 15.04603 1.14477 0.004532 0.018536 0.015130 0.40493 15.69362 7.80897 -0.180037 0.338274 -0.279533 7.15246 4.40195 1.09543 -0.001703 -0.007563 -0.000858 1.40949 4.44866 7.09173 0.001728 0.001800 0.001469 7.17407 15.76887 5.58485 0.039161 0.150559 0.015192 3.93470 15.04606 1.65881 0.033430 0.019216 0.013434 3.32390 4.42857 6.51242 0.002958 0.006639 -0.000025 5.23734 4.40743 1.68689 -0.002414 -0.006994 0.004293 5.83010 15.05365 1.13835 0.010210 0.020437 0.003000 3.32019 4.40351 1.09749 -0.000558 -0.007641 -0.000997 5.24012 4.43854 7.09217 0.001006 -0.007793 0.003003 3.30899 19.13242 7.16320 -0.016065 0.317967 0.023868 3.39383 17.41055 7.03679 -0.115216 0.253453 0.113761 6.06014 17.19411 7.74488 -0.200316 -0.085176 0.104266 2.31488 17.24294 4.10027 -0.090138 0.050993 -0.027144 4.17932 17.23518 9.52722 0.173881 -0.109080 0.126943 1.06157 16.89292 6.11442 0.103678 -0.031596 -0.101344 3.29143 20.10560 7.20429 -0.009135 -0.305669 0.004052 4.37390 17.37062 5.30284 -0.287535 -0.550446 -0.216920 ----------------------------------------------------------------------------------- total drift: 0.051523 0.006250 0.043921 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.4570079930 eV energy without entropy= -445.4114186037 energy(sigma->0) = -445.44181153 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.923 0.056 1.704 2 0.723 0.927 0.061 1.712 3 0.724 0.924 0.057 1.705 4 0.723 0.932 0.062 1.718 5 0.706 0.921 0.164 1.791 6 0.712 0.922 0.154 1.787 7 0.726 0.938 0.059 1.723 8 0.706 0.915 0.148 1.769 9 0.726 0.941 0.059 1.726 10 0.706 0.916 0.148 1.771 11 0.597 0.894 0.463 1.954 12 0.725 0.926 0.057 1.709 13 0.723 0.929 0.062 1.714 14 0.725 0.922 0.057 1.705 15 0.724 0.920 0.060 1.703 16 0.711 0.927 0.152 1.790 17 0.707 0.924 0.162 1.792 18 0.725 0.922 0.056 1.703 19 0.706 0.916 0.148 1.771 20 0.727 0.912 0.055 1.694 21 0.706 0.914 0.148 1.768 22 0.724 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.725 0.923 0.056 1.703 25 0.723 0.931 0.062 1.716 26 0.704 0.910 0.171 1.784 27 0.713 0.918 0.152 1.783 28 0.726 0.945 0.060 1.731 29 0.706 0.914 0.148 1.768 30 0.726 0.941 0.059 1.726 31 0.706 0.916 0.148 1.770 32 0.725 0.924 0.057 1.706 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.922 0.060 1.706 36 0.710 0.937 0.154 1.801 37 0.704 0.918 0.168 1.790 38 0.725 0.918 0.055 1.699 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.056 1.699 41 0.706 0.915 0.148 1.769 42 0.627 0.950 0.482 2.058 43 1.237 2.963 0.005 4.205 44 1.248 2.935 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.937 0.009 4.194 48 1.250 2.934 0.011 4.195 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.941 0.010 4.196 52 1.248 2.934 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.935 0.009 4.192 56 1.236 2.970 0.005 4.211 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.150 0.006 0.000 0.157 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 0.135 0.006 0.000 0.141 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 0.133 0.007 0.000 0.141 74 1.030 2.017 0.007 3.055 75 1.474 3.747 0.006 5.227 76 1.474 3.751 0.005 5.231 77 1.475 3.747 0.006 5.228 78 1.471 3.751 0.004 5.226 79 1.471 3.743 0.007 5.221 80 1.489 3.655 0.003 5.148 -------------------------------------------------- tot 61.84 110.29 5.00 177.12 total amount of memory used by VASP MPI-rank0 810222. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9207. 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): 796.945 User time (sec): 795.092 System time (sec): 1.852 Elapsed time (sec): 797.126 Maximum memory used (kb): 1573148. Average memory used (kb): N/A Minor page faults: 167393 Major page faults: 0 Voluntary context switches: 10320