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 10:25:23 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 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.192- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36 5 0.859 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.38 6 0.103 0.538 0.306- 44 1.69 26 2.35 9 2.35 5 2.35 7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.339 0.657 0.522- 76 1.63 78 1.64 43 1.66 74 1.74 80 2.00 12 0.850 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 35 2.35 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38 16 0.852 0.537 0.950- 55 1.68 17 2.35 7 2.35 37 2.38 17 0.102 0.540 0.824- 48 1.68 16 2.35 20 2.36 36 2.37 18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.691- 17 2.36 18 2.38 38 2.38 15 2.38 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.39 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.351 0.539 0.433- 43 1.68 6 2.35 27 2.36 38 2.37 27 0.606 0.541 0.313- 52 1.69 26 2.36 5 2.36 30 2.38 28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.601 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.39 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.352 0.537 0.952- 47 1.68 28 2.35 17 2.37 37 2.37 37 0.600 0.541 0.821- 56 1.66 36 2.37 16 2.38 40 2.39 38 0.351 0.463 0.562- 23 2.36 26 2.37 40 2.37 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.37 35 2.38 18 2.38 37 2.39 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.601 0.661 0.744- 75 1.58 77 1.59 56 1.62 74 1.72 43 0.336 0.592 0.527- 11 1.66 26 1.68 44 0.113 0.590 0.210- 59 1.01 6 1.69 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 0.047- 62 1.01 36 1.68 48 0.113 0.602 0.774- 63 0.97 17 1.68 49 0.334 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.865 0.593 0.536- 66 0.98 5 1.66 52 0.617 0.591 0.209- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.594 0.597 0.742- 42 1.62 37 1.66 57 0.834 0.178 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 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 0.263 0.594 0.107- 47 1.01 63 0.083 0.628 0.710- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.951 0.621 0.532- 51 0.98 67 0.514 0.595 0.150- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.443 0.751 0.648- 79 0.91 74 0.455 0.687 0.641- 42 1.72 11 1.74 75 0.795 0.679 0.721- 42 1.58 76 0.298 0.681 0.386- 11 1.63 77 0.544 0.681 0.877- 42 1.59 78 0.140 0.665 0.576- 11 1.64 79 0.435 0.786 0.661- 73 0.91 80 0.564 0.694 0.481- 11 2.00 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) 0.849129600 0.307721400 0.062697640 0.849726430 0.385305650 0.444368940 0.099042310 0.307478160 0.192442240 0.099283540 0.383475020 0.317679270 0.859075730 0.542141560 0.437348790 0.102902870 0.537527790 0.305956230 0.847328550 0.458993230 0.066410320 0.845489530 0.229810440 0.442085900 0.099260140 0.458545610 0.192101910 0.095292180 0.229056690 0.313879470 0.339465310 0.657490670 0.522170430 0.849674190 0.308101440 0.564992430 0.849329690 0.384412210 0.938956980 0.099341090 0.309176220 0.694350270 0.100321270 0.387675970 0.812904060 0.851921180 0.537302120 0.949709300 0.102066110 0.539839500 0.824137710 0.851108510 0.464299550 0.560828960 0.845503890 0.229046360 0.942491800 0.100656730 0.465947270 0.690801880 0.095633430 0.230171100 0.815029340 0.349161180 0.307742430 0.062838770 0.349900630 0.384697370 0.443544610 0.599218200 0.307915990 0.192390260 0.600246410 0.384005220 0.317809750 0.350767310 0.538968600 0.433250900 0.606483330 0.541279130 0.312572460 0.353153530 0.458765550 0.068336240 0.345211710 0.229477930 0.441947830 0.601485340 0.460933570 0.198748520 0.595407190 0.229433270 0.314040950 0.348741090 0.307719430 0.564866190 0.350860040 0.384510980 0.939491240 0.599122630 0.308466570 0.693320910 0.600005670 0.386545350 0.812120560 0.352429540 0.536935290 0.952011090 0.600184660 0.540691160 0.821198820 0.351023680 0.463098430 0.561506320 0.345610960 0.229065710 0.942640520 0.601060250 0.464754280 0.690832440 0.595481870 0.229805190 0.814839690 0.600690430 0.660536140 0.744347080 0.336072640 0.591797690 0.526613040 0.112914790 0.589680200 0.209558240 0.334443540 0.177992220 0.540576550 0.084193650 0.177321770 0.215964730 0.363151910 0.589484950 0.046657010 0.113177440 0.602485810 0.773753130 0.334432040 0.177542660 0.041070680 0.084627880 0.179543780 0.714100120 0.865385220 0.592573750 0.535519560 0.616699440 0.590899410 0.209050480 0.834235550 0.178441450 0.541007640 0.584601180 0.177777640 0.215887240 0.862143510 0.590075130 0.043851490 0.593769920 0.596607590 0.742183410 0.834486290 0.177531930 0.040935090 0.584366080 0.178979400 0.714451110 0.012740510 0.594065620 0.149571540 0.933433300 0.175174530 0.601202280 0.183191200 0.173793940 0.155826780 0.262771490 0.593920350 0.106800410 0.082809720 0.627680090 0.709741440 0.933446660 0.173969160 0.101117840 0.184097270 0.175805980 0.654259380 0.950827330 0.621469300 0.531597140 0.514472610 0.595013170 0.150336190 0.433461490 0.174665330 0.600865110 0.683581160 0.174191140 0.155740520 0.763103650 0.593999740 0.105304180 0.433467230 0.174052480 0.101194830 0.683702400 0.175511520 0.654395840 0.443032350 0.750691550 0.647825630 0.455077960 0.687391980 0.641024590 0.795028390 0.678929830 0.720988370 0.297591510 0.680979890 0.385782850 0.544436870 0.680622140 0.877183960 0.140456400 0.664904150 0.575601590 0.435146120 0.786103060 0.661280570 0.563668140 0.693898440 0.481431750 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) 0.84912960 0.30772140 0.06269764 0.84972643 0.38530565 0.44436894 0.09904231 0.30747816 0.19244224 0.09928354 0.38347502 0.31767927 0.85907573 0.54214156 0.43734879 0.10290287 0.53752779 0.30595623 0.84732855 0.45899323 0.06641032 0.84548953 0.22981044 0.44208590 0.09926014 0.45854561 0.19210191 0.09529218 0.22905669 0.31387947 0.33946531 0.65749067 0.52217043 0.84967419 0.30810144 0.56499243 0.84932969 0.38441221 0.93895698 0.09934109 0.30917622 0.69435027 0.10032127 0.38767597 0.81290406 0.85192118 0.53730212 0.94970930 0.10206611 0.53983950 0.82413771 0.85110851 0.46429955 0.56082896 0.84550389 0.22904636 0.94249180 0.10065673 0.46594727 0.69080188 0.09563343 0.23017110 0.81502934 0.34916118 0.30774243 0.06283877 0.34990063 0.38469737 0.44354461 0.59921820 0.30791599 0.19239026 0.60024641 0.38400522 0.31780975 0.35076731 0.53896860 0.43325090 0.60648333 0.54127913 0.31257246 0.35315353 0.45876555 0.06833624 0.34521171 0.22947793 0.44194783 0.60148534 0.46093357 0.19874852 0.59540719 0.22943327 0.31404095 0.34874109 0.30771943 0.56486619 0.35086004 0.38451098 0.93949124 0.59912263 0.30846657 0.69332091 0.60000567 0.38654535 0.81212056 0.35242954 0.53693529 0.95201109 0.60018466 0.54069116 0.82119882 0.35102368 0.46309843 0.56150632 0.34561096 0.22906571 0.94264052 0.60106025 0.46475428 0.69083244 0.59548187 0.22980519 0.81483969 0.60069043 0.66053614 0.74434708 0.33607264 0.59179769 0.52661304 0.11291479 0.58968020 0.20955824 0.33444354 0.17799222 0.54057655 0.08419365 0.17732177 0.21596473 0.36315191 0.58948495 0.04665701 0.11317744 0.60248581 0.77375313 0.33443204 0.17754266 0.04107068 0.08462788 0.17954378 0.71410012 0.86538522 0.59257375 0.53551956 0.61669944 0.59089941 0.20905048 0.83423555 0.17844145 0.54100764 0.58460118 0.17777764 0.21588724 0.86214351 0.59007513 0.04385149 0.59376992 0.59660759 0.74218341 0.83448629 0.17753193 0.04093509 0.58436608 0.17897940 0.71445111 0.01274051 0.59406562 0.14957154 0.93343330 0.17517453 0.60120228 0.18319120 0.17379394 0.15582678 0.26277149 0.59392035 0.10680041 0.08280972 0.62768009 0.70974144 0.93344666 0.17396916 0.10111784 0.18409727 0.17580598 0.65425938 0.95082733 0.62146930 0.53159714 0.51447261 0.59501317 0.15033619 0.43346149 0.17466533 0.60086511 0.68358116 0.17419114 0.15574052 0.76310365 0.59399974 0.10530418 0.43346723 0.17405248 0.10119483 0.68370240 0.17551152 0.65439584 0.44303235 0.75069155 0.64782563 0.45507796 0.68739198 0.64102459 0.79502839 0.67892983 0.72098837 0.29759151 0.68097989 0.38578285 0.54443687 0.68062214 0.87718396 0.14045640 0.66490415 0.57560159 0.43514612 0.78610306 0.66128057 0.56366814 0.69389844 0.48143175 position of ions in cartesian coordinates (Angst): 6.50696504 7.79341372 0.67947063 6.51153861 9.75832795 4.81574174 0.75897113 7.78725338 2.08554659 0.76081970 9.71196505 3.44277285 6.58318323 13.73038558 4.73966255 0.78855498 13.61353632 3.31572721 6.49316341 11.62455434 0.71970590 6.47907082 5.82022517 4.79099984 0.76064038 11.61321783 2.08185835 0.73023350 5.80113554 3.40159343 2.60135662 16.65174021 5.65889671 6.51113829 7.80303869 6.12296986 6.50849835 9.73570051 10.17572092 0.76126071 7.83025878 7.52485441 0.76877192 9.81835915 8.80965265 6.52835719 13.60782095 10.29224661 0.78214281 13.67208314 8.93139464 6.52212962 11.75894326 6.07784926 6.47918086 5.80087392 10.21402868 0.77134259 11.80067375 7.48639958 0.73284854 5.82935931 8.83268487 2.67565704 7.79394633 0.68100009 2.68132352 9.74292253 4.80680826 4.59186899 7.79834195 2.08498327 4.59974826 9.72539300 3.44418689 2.68796497 13.65002656 4.69525265 4.64754241 13.70854350 3.38742902 2.70625082 11.61878807 0.74057760 2.64539185 5.81180395 4.78950354 4.60924231 11.67369578 2.15388939 4.56266484 5.81067288 3.40334343 2.67243785 7.79336383 6.12160177 2.68867557 9.73820198 10.18151084 4.59113663 7.81228605 7.51369897 4.59790345 9.78972484 8.80116166 2.70070281 13.59853054 10.31719171 4.59927507 13.69365246 8.89954512 2.68992956 11.72852346 6.08518998 2.64845135 5.80136398 10.21564040 4.60598480 11.77045985 7.48673077 4.56323712 5.82009220 8.83062958 4.60315083 16.72887039 8.06668284 2.57535825 14.98798666 5.70704243 0.86527733 14.93435868 2.27103713 2.56287429 4.50786656 5.85836862 0.64518436 4.49088661 2.34046593 2.78286940 14.92941374 0.50563415 0.86729004 15.25867612 8.38536385 2.56278617 4.49648092 0.44509364 0.64851191 4.54716168 7.73888867 6.63153348 15.00764131 5.80356471 4.72582948 14.96523664 2.26553440 6.39283044 4.51924385 5.86304046 4.47985730 4.50243207 2.33962615 6.60669193 14.94436076 0.47523000 4.55011827 15.10980315 8.04323458 6.39475189 4.49620917 0.44362421 4.47805571 4.53286808 7.74269244 0.09763180 15.04542471 1.62094567 7.15299272 4.43650518 6.51538542 1.40381248 4.40154008 1.68873533 2.01364421 15.04174557 1.15742381 0.63457917 15.89675150 7.69165252 7.15309510 4.40597774 1.09584032 1.41075579 4.45249741 7.09037901 7.28628491 15.73945579 5.76105642 3.94245506 15.06942255 1.62923238 3.32165874 4.42360908 6.51173142 5.23835079 4.41159965 1.68780051 5.84773958 15.04375622 1.14120878 3.32170273 4.40808792 1.09667468 5.23927986 4.44503986 7.09185786 3.39500120 19.01216433 7.02065479 3.48730792 17.40902676 6.94695015 6.09238206 17.19471266 7.81353842 2.28047350 17.24663289 4.18082905 4.17207418 17.23757244 9.50627064 1.07633144 16.83949548 6.23794409 3.33456823 19.90900332 7.16646947 4.31944532 17.57381067 5.21740105 -------------------------------------------------------------------------------------------------------- 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 810236. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9221. 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 2368 Maximum index for augmentation-charges 4215 (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) : 0.2103653E+04 (-0.1160285E+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 = 23677.28692911 -Hartree energ DENC = -37854.01871567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.19803249 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02201080 eigenvalues EBANDS = -529.92256635 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2103.65304328 eV energy without entropy = 2103.63103247 energy(sigma->0) = 2103.64570634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2240057E+04 (-0.2150904E+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 = 23677.28692911 -Hartree energ DENC = -37854.01871567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.19803249 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01292575 eigenvalues EBANDS = -2769.97017279 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.40364822 eV energy without entropy = -136.41657397 energy(sigma->0) = -136.40795680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3271449E+03 (-0.3223661E+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 = 23677.28692911 -Hartree energ DENC = -37854.01871567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.19803249 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02752182 eigenvalues EBANDS = -3097.07460838 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.54853138 eV energy without entropy = -463.52100956 energy(sigma->0) = -463.53935744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1321880E+02 (-0.1316962E+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 = 23677.28692911 -Hartree energ DENC = -37854.01871567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.19803249 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02848271 eigenvalues EBANDS = -3110.29244454 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.76732844 eV energy without entropy = -476.73884572 energy(sigma->0) = -476.75783420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4619534E+00 (-0.4616612E+00) number of electron 325.9999928 magnetization augmentation part 12.2597823 magnetization Broyden mixing: rms(total) = 0.42808E+01 rms(broyden)= 0.42775E+01 rms(prec ) = 0.44769E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -37854.01871567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.19803249 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02850385 eigenvalues EBANDS = -3110.75437679 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.22928182 eV energy without entropy = -477.20077797 energy(sigma->0) = -477.21978053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2937706E+02 (-0.1482316E+02) number of electron 325.9999914 magnetization augmentation part 9.3694528 magnetization Broyden mixing: rms(total) = 0.27234E+01 rms(broyden)= 0.27209E+01 rms(prec ) = 0.27775E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8900 0.8900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38261.84992501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.73071471 PAW double counting = 19868.64485803 -19199.83135847 entropy T*S EENTRO = 0.02783890 eigenvalues EBANDS = -2693.74315728 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.85222581 eV energy without entropy = -447.88006470 energy(sigma->0) = -447.86150544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.2665530E+01 (-0.2574511E+01) number of electron 325.9999929 magnetization augmentation part 8.8826304 magnetization Broyden mixing: rms(total) = 0.12582E+01 rms(broyden)= 0.12579E+01 rms(prec ) = 0.12871E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0885 1.0885 1.0885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38302.95529779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.33491304 PAW double counting = 26712.23351802 -26043.21573858 entropy T*S EENTRO = -0.02928866 eigenvalues EBANDS = -2653.72360497 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.18669564 eV energy without entropy = -445.15740698 energy(sigma->0) = -445.17693275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.1840930E-01 (-0.7921090E+00) number of electron 325.9999950 magnetization augmentation part 9.4859234 magnetization Broyden mixing: rms(total) = 0.96337E+00 rms(broyden)= 0.95901E+00 rms(prec ) = 0.10761E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0611 1.6074 0.7880 0.7880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38309.91347347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.02684634 PAW double counting = 30617.10439664 -29947.46752067 entropy T*S EENTRO = 0.00024307 eigenvalues EBANDS = -2649.08758156 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.16828633 eV energy without entropy = -445.16852941 energy(sigma->0) = -445.16836736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.1060952E+01 (-0.2149942E+01) number of electron 325.9999917 magnetization augmentation part 9.0731754 magnetization Broyden mixing: rms(total) = 0.70280E+00 rms(broyden)= 0.69603E+00 rms(prec ) = 0.75608E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0852 2.1573 0.8900 0.8900 0.4037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38339.58705898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.10825997 PAW double counting = 32595.10475600 -31925.93116014 entropy T*S EENTRO = 0.01863603 eigenvalues EBANDS = -2623.11147445 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.22923825 eV energy without entropy = -446.24787428 energy(sigma->0) = -446.23545026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.3564420E+00 (-0.1250100E+00) number of electron 325.9999918 magnetization augmentation part 9.0212643 magnetization Broyden mixing: rms(total) = 0.59721E+00 rms(broyden)= 0.59701E+00 rms(prec ) = 0.66585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1132 2.2659 1.0483 1.0483 0.6017 0.6017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38363.16565281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30825790 PAW double counting = 34437.64268410 -33768.52837016 entropy T*S EENTRO = 0.00411329 eigenvalues EBANDS = -2601.30263186 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.87279622 eV energy without entropy = -445.87690951 energy(sigma->0) = -445.87416732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) : 0.9192581E+00 (-0.9678289E-01) number of electron 325.9999919 magnetization augmentation part 9.0465332 magnetization Broyden mixing: rms(total) = 0.41409E+00 rms(broyden)= 0.41397E+00 rms(prec ) = 0.47252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0905 2.4094 1.1310 1.1310 0.7070 0.7070 0.4578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38364.39621998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35152154 PAW double counting = 34451.20329789 -33781.80001480 entropy T*S EENTRO = 0.01637065 eigenvalues EBANDS = -2599.49729678 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.95353816 eV energy without entropy = -444.96990882 energy(sigma->0) = -444.95899505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2894241E+00 (-0.4891819E-01) number of electron 325.9999926 magnetization augmentation part 9.1604540 magnetization Broyden mixing: rms(total) = 0.13083E+00 rms(broyden)= 0.12905E+00 rms(prec ) = 0.14851E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0619 2.4364 1.1043 1.1043 0.7599 0.7599 0.6929 0.5757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38366.80876228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42316092 PAW double counting = 34488.23399013 -33818.70012887 entropy T*S EENTRO = -0.02417339 eigenvalues EBANDS = -2596.95700386 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66411404 eV energy without entropy = -444.63994065 energy(sigma->0) = -444.65605624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1341432E-01 (-0.8974176E-02) number of electron 325.9999926 magnetization augmentation part 9.1841624 magnetization Broyden mixing: rms(total) = 0.10285E+00 rms(broyden)= 0.10267E+00 rms(prec ) = 0.11754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0685 2.4672 1.3528 0.9496 0.9496 0.8344 0.7570 0.7570 0.4804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38368.47877809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56659341 PAW double counting = 34521.52465408 -33852.00377533 entropy T*S EENTRO = -0.02573249 eigenvalues EBANDS = -2595.42929326 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67752836 eV energy without entropy = -444.65179587 energy(sigma->0) = -444.66895086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.4087289E-02 (-0.1468559E-02) number of electron 325.9999929 magnetization augmentation part 9.2036022 magnetization Broyden mixing: rms(total) = 0.39675E-01 rms(broyden)= 0.38395E-01 rms(prec ) = 0.41976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1481 2.5376 1.8048 1.1330 1.1330 0.8875 0.8875 0.7253 0.7253 0.4984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38370.67484472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69861075 PAW double counting = 34585.82230826 -33916.32252152 entropy T*S EENTRO = -0.03754713 eigenvalues EBANDS = -2593.32825004 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67344107 eV energy without entropy = -444.63589394 energy(sigma->0) = -444.66092536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.1399220E-01 (-0.2448393E-02) number of electron 325.9999927 magnetization augmentation part 9.1659888 magnetization Broyden mixing: rms(total) = 0.93611E-01 rms(broyden)= 0.93430E-01 rms(prec ) = 0.10821E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1397 2.5068 2.4373 1.1004 1.1004 0.8606 0.8606 0.7562 0.6501 0.6501 0.4750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38373.19517989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88521621 PAW double counting = 34636.25490794 -33966.77386576 entropy T*S EENTRO = -0.02418134 eigenvalues EBANDS = -2591.00313375 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68743327 eV energy without entropy = -444.66325193 energy(sigma->0) = -444.67937283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.7170286E-02 (-0.7358495E-03) number of electron 325.9999928 magnetization augmentation part 9.1870661 magnetization Broyden mixing: rms(total) = 0.33078E-01 rms(broyden)= 0.32597E-01 rms(prec ) = 0.36551E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1290 2.5678 2.4711 0.9908 0.9908 1.0579 1.0579 0.7834 0.7834 0.6238 0.6238 0.4676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38374.31720880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90999897 PAW double counting = 34616.64808549 -33947.15415248 entropy T*S EENTRO = -0.03393592 eigenvalues EBANDS = -2589.90185356 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68026298 eV energy without entropy = -444.64632707 energy(sigma->0) = -444.66895101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.3914485E-02 (-0.7530345E-03) number of electron 325.9999930 magnetization augmentation part 9.2198206 magnetization Broyden mixing: rms(total) = 0.53344E-01 rms(broyden)= 0.52683E-01 rms(prec ) = 0.60851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0489 2.5017 2.5017 1.0197 1.0197 1.0476 1.0476 0.7810 0.7810 0.6508 0.5560 0.4227 0.2569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38374.41152460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87841632 PAW double counting = 34576.75657925 -33907.23674268 entropy T*S EENTRO = -0.04575311 eigenvalues EBANDS = -2589.79395597 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68417747 eV energy without entropy = -444.63842436 energy(sigma->0) = -444.66892643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.9213826E-03 (-0.2186754E-03) number of electron 325.9999930 magnetization augmentation part 9.2188691 magnetization Broyden mixing: rms(total) = 0.38783E-01 rms(broyden)= 0.38782E-01 rms(prec ) = 0.44621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0906 2.6284 2.4819 0.7546 0.7546 0.9620 0.9620 1.0797 1.0797 0.8374 0.8374 0.4836 0.6584 0.6584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38374.40122613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87475782 PAW double counting = 34568.11090671 -33898.59083583 entropy T*S EENTRO = -0.04330554 eigenvalues EBANDS = -2589.80235643 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68325609 eV energy without entropy = -444.63995055 energy(sigma->0) = -444.66882091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.7448777E-03 (-0.5615950E-04) number of electron 325.9999930 magnetization augmentation part 9.2175530 magnetization Broyden mixing: rms(total) = 0.35951E-01 rms(broyden)= 0.35950E-01 rms(prec ) = 0.41679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1427 2.9764 2.3166 1.0375 1.0375 1.1373 1.1373 1.1998 1.1998 0.7238 0.7238 0.7236 0.4863 0.6489 0.6489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38374.79804772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89247489 PAW double counting = 34575.71264205 -33906.20071470 entropy T*S EENTRO = -0.04311744 eigenvalues EBANDS = -2589.41604136 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68400096 eV energy without entropy = -444.64088353 energy(sigma->0) = -444.66962849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1363570E-02 (-0.2403127E-03) number of electron 325.9999928 magnetization augmentation part 9.1992643 magnetization Broyden mixing: rms(total) = 0.17718E-01 rms(broyden)= 0.17052E-01 rms(prec ) = 0.19125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1569 3.1930 2.4706 1.9320 1.0958 1.0958 0.9538 0.9538 0.7201 0.7201 0.8904 0.8904 0.7452 0.4885 0.6024 0.6024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38375.44535931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93724900 PAW double counting = 34591.24915830 -33921.75293735 entropy T*S EENTRO = -0.03424747 eigenvalues EBANDS = -2588.80803101 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68536453 eV energy without entropy = -444.65111706 energy(sigma->0) = -444.67394871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1837935E-02 (-0.8150489E-04) number of electron 325.9999928 magnetization augmentation part 9.1973496 magnetization Broyden mixing: rms(total) = 0.21979E-01 rms(broyden)= 0.21932E-01 rms(prec ) = 0.24677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1654 3.4912 2.4955 1.7588 1.2561 1.2561 0.8458 0.8458 0.8933 0.8933 0.8255 0.8255 0.7926 0.7926 0.4865 0.5936 0.5936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38375.50930791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93550138 PAW double counting = 34581.03179928 -33911.53742591 entropy T*S EENTRO = -0.03330025 eigenvalues EBANDS = -2588.74327238 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68720247 eV energy without entropy = -444.65390222 energy(sigma->0) = -444.67610239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.3015958E-03 (-0.3454246E-04) number of electron 325.9999929 magnetization augmentation part 9.2017060 magnetization Broyden mixing: rms(total) = 0.11109E-01 rms(broyden)= 0.11092E-01 rms(prec ) = 0.12505E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1216 3.1520 2.4749 1.7282 1.3434 1.3434 0.9076 0.9076 0.8931 0.8931 0.9089 0.9089 0.5997 0.5997 0.6939 0.4884 0.6126 0.6126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38375.40463205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92652685 PAW double counting = 34566.86108894 -33897.36103035 entropy T*S EENTRO = -0.03502981 eigenvalues EBANDS = -2588.84323097 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68750407 eV energy without entropy = -444.65247426 energy(sigma->0) = -444.67582746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5348310E-04 (-0.1685748E-04) number of electron 325.9999929 magnetization augmentation part 9.2034436 magnetization Broyden mixing: rms(total) = 0.79376E-02 rms(broyden)= 0.79305E-02 rms(prec ) = 0.90996E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0965 3.1662 2.4487 1.3892 1.2796 1.2796 0.9150 0.9150 1.0891 1.0891 0.9103 0.9103 0.6516 0.6516 0.6944 0.6944 0.4865 0.5832 0.5832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38375.28922596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92008585 PAW double counting = 34563.25821229 -33893.75509920 entropy T*S EENTRO = -0.03548152 eigenvalues EBANDS = -2588.95485232 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68755755 eV energy without entropy = -444.65207603 energy(sigma->0) = -444.67573037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2436434E-03 (-0.3323947E-05) number of electron 325.9999929 magnetization augmentation part 9.2036061 magnetization Broyden mixing: rms(total) = 0.63915E-02 rms(broyden)= 0.63881E-02 rms(prec ) = 0.73129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2055 2.9455 2.9455 2.4869 1.6251 1.6251 0.9526 0.9526 1.1017 1.1017 0.8807 0.8807 0.8052 0.8052 0.4870 0.7405 0.6109 0.6109 0.6735 0.6735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38375.27183321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92093003 PAW double counting = 34567.49701859 -33897.99454247 entropy T*S EENTRO = -0.03580553 eigenvalues EBANDS = -2588.97237191 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68780119 eV energy without entropy = -444.65199567 energy(sigma->0) = -444.67586602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1142108E-02 (-0.2390159E-04) number of electron 325.9999929 magnetization augmentation part 9.2054274 magnetization Broyden mixing: rms(total) = 0.27018E-02 rms(broyden)= 0.26797E-02 rms(prec ) = 0.30306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2452 4.1962 2.7202 2.0030 1.7396 1.7396 0.9434 0.9434 1.0502 1.0502 1.0373 1.0373 0.7728 0.7728 0.8952 0.8952 0.6089 0.6089 0.4869 0.7010 0.7010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38375.09075669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91287703 PAW double counting = 34567.93178850 -33898.42548962 entropy T*S EENTRO = -0.03656369 eigenvalues EBANDS = -2589.14960214 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68894330 eV energy without entropy = -444.65237961 energy(sigma->0) = -444.67675540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.3970902E-03 (-0.1595212E-04) number of electron 325.9999929 magnetization augmentation part 9.2086231 magnetization Broyden mixing: rms(total) = 0.81144E-02 rms(broyden)= 0.80563E-02 rms(prec ) = 0.91585E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2273 4.2972 2.6750 2.0859 2.0859 0.9676 0.9676 1.3134 1.3134 1.1109 1.1109 0.8029 0.8029 0.9067 0.9067 0.6149 0.6149 0.7429 0.7429 0.7249 0.4860 0.4999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38375.05957870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91244480 PAW double counting = 34563.40924940 -33893.90078747 entropy T*S EENTRO = -0.03817226 eigenvalues EBANDS = -2589.18129948 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68934039 eV energy without entropy = -444.65116814 energy(sigma->0) = -444.67661631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6557485E-04 (-0.9418813E-05) number of electron 325.9999929 magnetization augmentation part 9.2091549 magnetization Broyden mixing: rms(total) = 0.92175E-02 rms(broyden)= 0.92141E-02 rms(prec ) = 0.10364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2370 4.7688 2.6730 2.0363 1.7208 1.7208 1.4626 0.9474 0.9474 1.0606 1.0606 0.8764 0.8764 0.8838 0.8838 0.7200 0.7200 0.8004 0.6077 0.6077 0.4869 0.6757 0.6757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38375.02564784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91142155 PAW double counting = 34562.69820534 -33893.18834149 entropy T*S EENTRO = -0.03826611 eigenvalues EBANDS = -2589.21558074 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68940597 eV energy without entropy = -444.65113986 energy(sigma->0) = -444.67665060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1384 total energy-change (2. order) : 0.1998413E-04 (-0.3087000E-05) number of electron 325.9999929 magnetization augmentation part 9.2075633 magnetization Broyden mixing: rms(total) = 0.51142E-02 rms(broyden)= 0.51063E-02 rms(prec ) = 0.57951E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3240 6.0970 2.6572 2.2407 1.8042 1.8042 1.4446 1.4446 0.9318 0.9318 1.1004 1.1004 0.7721 0.7721 0.8668 0.8668 0.8469 0.8469 0.6118 0.6118 0.4869 0.8423 0.7352 0.6355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38375.06120247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91522471 PAW double counting = 34566.72935204 -33897.22177517 entropy T*S EENTRO = -0.03766555 eigenvalues EBANDS = -2589.18212285 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68938598 eV energy without entropy = -444.65172043 energy(sigma->0) = -444.67683080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1608 total energy-change (2. order) :-0.8609872E-04 (-0.2961162E-05) number of electron 325.9999929 magnetization augmentation part 9.2072545 magnetization Broyden mixing: rms(total) = 0.44117E-02 rms(broyden)= 0.44111E-02 rms(prec ) = 0.51037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3528 6.8491 2.7401 2.3752 1.9950 1.9950 1.4402 1.4402 0.9359 0.9359 1.0600 1.0600 0.7938 0.7938 0.9105 0.9105 0.7851 0.7851 0.6112 0.6112 0.4869 0.7556 0.7556 0.7795 0.6626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38375.03878438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91635990 PAW double counting = 34569.91272650 -33900.40553726 entropy T*S EENTRO = -0.03762703 eigenvalues EBANDS = -2589.20541313 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68947208 eV energy without entropy = -444.65184505 energy(sigma->0) = -444.67692974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.8095038E-05 (-0.1084648E-05) number of electron 325.9999929 magnetization augmentation part 9.2072545 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23677.28692911 -Hartree energ DENC = -38375.04210742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91858316 PAW double counting = 34571.84114122 -33902.33519314 entropy T*S EENTRO = -0.03701737 eigenvalues EBANDS = -2589.20368994 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68948017 eV energy without entropy = -444.65246281 energy(sigma->0) = -444.67714105 -------------------------------------------------------------------------------------------------------- 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 -89.7200 2 -89.7486 3 -89.7164 4 -89.7272 5 -89.8711 6 -89.8377 7 -89.5783 8 -90.0657 9 -89.5883 10 -90.0581 11 -90.6767 12 -89.6904 13 -89.7388 14 -89.7137 15 -89.8125 16 -89.8722 17 -89.9417 18 -89.7185 19 -90.0516 20 -89.7547 21 -90.0649 22 -89.7186 23 -89.7626 24 -89.7222 25 -89.7161 26 -89.9672 27 -89.9158 28 -89.5771 29 -90.0684 30 -89.6091 31 -90.0628 32 -89.6936 33 -89.7438 34 -89.7012 35 -89.7856 36 -89.8688 37 -90.0828 38 -89.7533 39 -90.0518 40 -89.7736 41 -90.0639 42 -90.5611 43 -76.4709 44 -76.6366 45 -76.8519 46 -76.8518 47 -76.5722 48 -75.9883 49 -76.8540 50 -76.8576 51 -76.3175 52 -76.6647 53 -76.8469 54 -76.8535 55 -76.6005 56 -76.6833 57 -76.8552 58 -76.8488 59 -39.8100 60 -40.1616 61 -40.1892 62 -39.7080 63 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-.114E+02 -.168E-01 -.172E-01 -.162E-02 0.299E+02 -.868E+03 -.539E+02 -.337E+02 0.924E+03 0.628E+02 0.360E+01 -.519E+02 -.837E+01 -.269E-02 0.207E-01 0.465E-02 -.232E+03 -.797E+03 0.264E+03 0.248E+03 0.809E+03 -.274E+03 -.159E+02 -.123E+02 0.106E+02 0.150E-01 -.118E-02 -.369E-01 ----------------------------------------------------------------------------------------------- -.103E+03 0.525E+02 0.473E+02 0.171E-12 -.421E-11 0.114E-12 0.104E+03 -.523E+02 -.472E+02 -.736E-02 -.253E+00 -.614E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50697 7.79341 0.67947 0.001920 -0.000558 -0.005609 6.51154 9.75833 4.81574 0.008263 -0.012911 0.022128 0.75897 7.78725 2.08555 0.002296 -0.002583 0.013071 0.76082 9.71197 3.44277 -0.008773 0.004433 -0.022535 6.58318 13.73039 4.73966 0.019617 0.256933 0.238163 0.78855 13.61354 3.31573 -0.008742 0.066360 -0.087884 6.49316 11.62455 0.71971 -0.012844 0.002797 0.006561 6.47907 5.82023 4.79100 0.002082 0.000921 0.012176 0.76064 11.61322 2.08186 0.001226 0.006358 -0.000593 0.73023 5.80114 3.40159 -0.000070 -0.000181 -0.013265 2.60136 16.65174 5.65890 0.314491 0.859860 -0.653539 6.51114 7.80304 6.12297 0.002057 -0.007958 -0.011071 6.50850 9.73570 10.17572 0.003027 0.014011 0.027510 0.76126 7.83026 7.52485 -0.000180 -0.003249 0.010794 0.76877 9.81836 8.80965 -0.005743 -0.023243 -0.020793 6.52836 13.60782 10.29225 -0.115058 0.060606 0.052740 0.78214 13.67208 8.93139 0.024059 1.845422 -0.558273 6.52213 11.75894 6.07785 -0.009301 -0.003238 -0.001541 6.47918 5.80087 10.21403 0.002261 0.003068 0.010817 0.77134 11.80067 7.48640 -0.016892 -0.182688 -0.085627 0.73285 5.82936 8.83268 0.002683 0.004428 -0.013724 2.67566 7.79395 0.68100 0.001105 -0.002804 -0.007574 2.68132 9.74292 4.80681 -0.011604 0.001940 0.007680 4.59187 7.79834 2.08498 0.001676 0.001863 0.015032 4.59975 9.72539 3.44419 0.006993 0.002183 -0.004500 2.68796 13.65003 4.69525 0.038482 0.628343 0.317789 4.64754 13.70854 3.38743 0.027978 -0.034832 -0.202258 2.70625 11.61879 0.74058 0.009026 0.022245 0.003291 2.64539 5.81180 4.78950 0.003722 0.003670 0.010532 4.60924 11.67370 2.15389 0.014868 -0.063601 -0.043163 4.56266 5.81067 3.40334 0.002866 0.003259 -0.011610 2.67244 7.79336 6.12160 0.003114 0.004147 -0.012856 2.68868 9.73820 10.18151 -0.004700 0.010355 0.030381 4.59114 7.81229 7.51370 0.004126 0.000184 0.012589 4.59790 9.78972 8.80116 -0.001754 0.005893 -0.013927 2.70070 13.59853 10.31719 0.034410 0.099373 0.019618 4.59928 13.69365 8.89955 -0.007092 0.097146 0.035956 2.68993 11.72852 6.08519 0.007892 0.037818 0.035419 2.64845 5.80136 10.21564 0.002921 0.000094 0.009239 4.60598 11.77046 7.48673 0.010543 0.016433 0.020196 4.56324 5.82009 8.83063 0.003551 -0.001077 -0.010670 4.60315 16.72887 8.06668 -0.286048 0.149238 -0.223304 2.57536 14.98799 5.70704 0.770579 0.070692 -0.759061 0.86528 14.93436 2.27104 -0.032135 -0.069706 0.052194 2.56287 4.50787 5.85837 0.003047 0.004184 -0.004187 0.64518 4.49089 2.34047 0.000210 -0.003698 0.001609 2.78287 14.92941 0.50563 -0.001399 -0.109676 -0.067177 0.86729 15.25868 8.38536 0.339130 -1.489002 1.131478 2.56279 4.49648 0.44509 -0.001367 -0.007471 -0.002118 0.64851 4.54716 7.73889 -0.002667 -0.005877 0.000137 6.63153 15.00764 5.80356 -0.053002 -0.206901 -0.180136 4.72583 14.96524 2.26553 -0.111886 -0.030255 0.199068 6.39283 4.51924 5.86304 0.001319 -0.003758 -0.004899 4.47986 4.50243 2.33963 0.001040 -0.001057 0.002811 6.60669 14.94436 0.47523 0.037851 -0.091917 -0.089306 4.55012 15.10980 8.04323 0.066767 -0.619090 0.195849 6.39475 4.49621 0.44362 0.000076 -0.006282 -0.001281 4.47806 4.53287 7.74269 0.000880 -0.007078 0.001264 0.09763 15.04542 1.62095 0.020129 -0.023816 0.024708 7.15299 4.43651 6.51539 0.001326 0.006044 -0.001711 1.40381 4.40154 1.68874 0.000918 0.004836 0.001154 2.01364 15.04175 1.15742 0.020899 -0.009699 -0.040261 0.63458 15.89675 7.69165 -0.179520 -0.193534 -0.318417 7.15310 4.40598 1.09584 0.001774 0.002701 -0.001672 1.41076 4.45250 7.09038 0.002402 0.003734 -0.000550 7.28628 15.73946 5.76106 -0.094040 -0.090320 -0.174092 3.94246 15.06942 1.62923 0.031381 -0.041921 0.055444 3.32166 4.42361 6.51173 0.003246 0.006330 -0.003095 5.23835 4.41160 1.68780 0.000853 0.005197 0.000762 5.84774 15.04376 1.14121 -0.004943 -0.006744 -0.022101 3.32170 4.40809 1.09667 0.000528 0.005020 0.000454 5.23928 4.44504 7.09186 0.001670 0.002104 0.000402 3.39500 19.01216 7.02065 0.093483 -2.850433 -0.364670 3.48731 17.40903 6.94695 -0.139814 -0.629588 -0.082531 6.09238 17.19471 7.81354 0.296415 0.176683 -0.089601 2.28047 17.24663 4.18083 -0.344802 -0.674129 0.300123 4.17207 17.23757 9.50627 -0.033672 0.064101 0.272469 1.07633 16.83950 6.23794 -0.755054 0.324604 0.261061 3.33457 19.90900 7.16647 -0.211096 3.550580 0.515375 4.31945 17.57381 5.21740 0.201022 -0.925314 0.283136 ----------------------------------------------------------------------------------- total drift: 0.058173 -0.015729 0.094884 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.6894801748 eV energy without entropy= -444.6524628096 energy(sigma->0) = -444.67714105 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.928 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.703 0.919 0.162 1.784 6 0.709 0.931 0.152 1.791 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.148 1.771 11 0.606 0.892 0.449 1.947 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.715 14 0.725 0.923 0.057 1.704 15 0.723 0.918 0.060 1.701 16 0.712 0.919 0.151 1.782 17 0.703 0.892 0.159 1.754 18 0.726 0.920 0.056 1.702 19 0.706 0.918 0.149 1.773 20 0.726 0.920 0.056 1.702 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.929 0.061 1.714 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.706 0.912 0.155 1.772 27 0.709 0.916 0.149 1.775 28 0.726 0.939 0.059 1.724 29 0.706 0.915 0.148 1.769 30 0.727 0.931 0.058 1.716 31 0.706 0.915 0.148 1.770 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.714 34 0.725 0.925 0.057 1.708 35 0.723 0.924 0.060 1.707 36 0.711 0.919 0.151 1.781 37 0.705 0.904 0.162 1.771 38 0.725 0.924 0.057 1.705 39 0.706 0.918 0.149 1.773 40 0.724 0.918 0.055 1.698 41 0.706 0.915 0.148 1.770 42 0.630 0.971 0.504 2.106 43 1.242 2.941 0.005 4.188 44 1.247 2.934 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.934 0.009 4.190 48 1.230 2.958 0.007 4.195 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.940 0.009 4.193 52 1.246 2.935 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.933 0.009 4.189 56 1.237 2.973 0.005 4.216 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.144 0.006 0.000 0.151 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 0.151 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 0.135 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 0.154 0.010 0.001 0.164 74 1.030 2.023 0.008 3.061 75 1.474 3.755 0.006 5.235 76 1.475 3.743 0.005 5.223 77 1.475 3.750 0.006 5.231 78 1.470 3.766 0.004 5.240 79 1.470 3.781 0.009 5.259 80 1.494 3.625 0.003 5.122 -------------------------------------------------- tot 61.83 110.30 4.97 177.10 total amount of memory used by VASP MPI-rank0 810236. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9221. 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): 853.332 User time (sec): 851.552 System time (sec): 1.780 Elapsed time (sec): 853.382 Maximum memory used (kb): 1592768. Average memory used (kb): N/A Minor page faults: 171559 Major page faults: 0 Voluntary context switches: 9451