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 13:16:38 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 0.445- 12 2.35 25 2.35 4 2.36 18 2.36 3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.317- 9 2.34 3 2.35 2 2.36 23 2.36 5 0.859 0.542 0.438- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.36 26 2.37 7 0.847 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 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 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.337 0.662 0.520- 76 1.60 43 1.67 78 1.71 74 1.72 80 2.03 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 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 14 2.36 33 2.36 20 2.38 16 0.850 0.537 0.950- 55 1.68 7 2.35 37 2.36 17 2.36 17 0.101 0.543 0.824- 48 1.61 16 2.36 36 2.37 20 2.43 18 0.851 0.464 0.561- 2 2.36 20 2.37 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.465 0.691- 18 2.37 38 2.38 15 2.38 17 2.43 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 2.37 24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36 26 0.353 0.541 0.434- 43 1.65 6 2.37 27 2.37 38 2.41 27 0.607 0.540 0.310- 52 1.68 30 2.36 26 2.37 5 2.37 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 31 2.37 10 2.37 32 2.39 30 0.602 0.460 0.198- 25 2.33 7 2.36 27 2.36 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.35 17 2.37 37 0.600 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.351 0.464 0.562- 23 2.37 20 2.38 40 2.38 26 2.41 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- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.602 0.660 0.745- 77 1.60 75 1.61 56 1.64 74 1.72 43 0.358 0.596 0.516- 26 1.65 11 1.67 44 0.112 0.590 0.210- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.68 48 0.121 0.603 0.776- 63 0.96 17 1.61 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 0.593 0.534- 66 0.98 5 1.65 52 0.614 0.591 0.212- 67 1.01 27 1.68 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 0.595 0.595 0.743- 42 1.64 37 1.65 57 0.834 0.177 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 0.106- 47 1.01 63 0.077 0.625 0.711- 48 0.96 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.948 0.621 0.527- 51 0.98 67 0.515 0.595 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.764 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 0.440 0.750 0.651- 79 0.98 74 0.449 0.686 0.646- 42 1.72 11 1.72 75 0.798 0.679 0.720- 42 1.61 76 0.290 0.677 0.380- 11 1.60 77 0.545 0.681 0.879- 42 1.60 78 0.129 0.667 0.577- 11 1.71 79 0.435 0.789 0.661- 73 0.98 80 0.577 0.693 0.487- 11 2.03 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) 0.849093960 0.307658000 0.062765270 0.849682770 0.385235480 0.444590920 0.099013550 0.307399720 0.192583250 0.098988760 0.383478920 0.317471340 0.858708460 0.542246230 0.437794720 0.102947810 0.537638640 0.306158740 0.847388360 0.458989940 0.066285270 0.845447020 0.229741320 0.442157650 0.099330350 0.458590960 0.192195050 0.095234070 0.228991620 0.313811810 0.336895020 0.661779750 0.519833650 0.849609240 0.307993050 0.564895320 0.849350540 0.384396840 0.939284120 0.099285930 0.309025010 0.694325210 0.100102500 0.387380620 0.812749510 0.850156220 0.537168320 0.949625620 0.100905370 0.542639350 0.823596210 0.850867440 0.464222080 0.560825060 0.845492080 0.228988190 0.942601470 0.100163330 0.465328000 0.690630330 0.095599120 0.230090190 0.814896980 0.349110720 0.307653740 0.062874410 0.349680800 0.384828770 0.443571900 0.599167840 0.307851620 0.192542330 0.600287170 0.383889320 0.317907990 0.352756180 0.541171680 0.434123030 0.607126360 0.540031910 0.310382680 0.352961680 0.458917860 0.068076290 0.345243870 0.229453950 0.441973490 0.601608220 0.460262550 0.197595890 0.595412150 0.229358800 0.313964410 0.348771800 0.307732710 0.564773400 0.350562440 0.384486460 0.939857080 0.599148290 0.308400050 0.693428740 0.599887550 0.386494380 0.812084650 0.351670600 0.536988980 0.951500400 0.599835250 0.539966880 0.823671790 0.351024010 0.463554140 0.561989560 0.345582790 0.228984000 0.942721870 0.601178870 0.464773370 0.691441380 0.595467850 0.229723890 0.814754550 0.601693300 0.660033130 0.745170020 0.358031560 0.596019090 0.516210080 0.112312790 0.589551570 0.210093120 0.334454300 0.178010150 0.540606570 0.084135240 0.177259130 0.215978840 0.363408540 0.589124210 0.046357370 0.120527530 0.602734570 0.775945120 0.334332370 0.177433930 0.041057530 0.084509640 0.179413450 0.714123500 0.862564850 0.592537870 0.534090420 0.614175760 0.591124380 0.211850640 0.834224230 0.178383810 0.541002270 0.584556480 0.177695140 0.215917800 0.862091640 0.589780580 0.043584130 0.594787290 0.595200270 0.743374630 0.834422010 0.177441050 0.040931520 0.584325660 0.178869540 0.714491610 0.012937620 0.593819220 0.150042950 0.933412900 0.175162800 0.601229920 0.183156500 0.173769000 0.155843630 0.263188170 0.593758150 0.106023610 0.077170200 0.624788640 0.710712480 0.933408180 0.173920760 0.101105690 0.184032360 0.175736090 0.654309640 0.948188210 0.621132720 0.527430860 0.514638320 0.594558320 0.151118330 0.433493090 0.174678280 0.600879880 0.683516530 0.174138400 0.155741150 0.763514370 0.593936400 0.104560620 0.433374770 0.174008710 0.101199630 0.683672490 0.175451150 0.654438510 0.439843920 0.750147700 0.650809800 0.449458910 0.685620680 0.645575390 0.797956740 0.679308330 0.719674020 0.289994880 0.677054250 0.380150930 0.545249060 0.680769830 0.879057130 0.128975410 0.666886310 0.576863890 0.434899360 0.788546450 0.661450470 0.576661240 0.693122950 0.486934310 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) 0.84909396 0.30765800 0.06276527 0.84968277 0.38523548 0.44459092 0.09901355 0.30739972 0.19258325 0.09898876 0.38347892 0.31747134 0.85870846 0.54224623 0.43779472 0.10294781 0.53763864 0.30615874 0.84738836 0.45898994 0.06628527 0.84544702 0.22974132 0.44215765 0.09933035 0.45859096 0.19219505 0.09523407 0.22899162 0.31381181 0.33689502 0.66177975 0.51983365 0.84960924 0.30799305 0.56489532 0.84935054 0.38439684 0.93928412 0.09928593 0.30902501 0.69432521 0.10010250 0.38738062 0.81274951 0.85015622 0.53716832 0.94962562 0.10090537 0.54263935 0.82359621 0.85086744 0.46422208 0.56082506 0.84549208 0.22898819 0.94260147 0.10016333 0.46532800 0.69063033 0.09559912 0.23009019 0.81489698 0.34911072 0.30765374 0.06287441 0.34968080 0.38482877 0.44357190 0.59916784 0.30785162 0.19254233 0.60028717 0.38388932 0.31790799 0.35275618 0.54117168 0.43412303 0.60712636 0.54003191 0.31038268 0.35296168 0.45891786 0.06807629 0.34524387 0.22945395 0.44197349 0.60160822 0.46026255 0.19759589 0.59541215 0.22935880 0.31396441 0.34877180 0.30773271 0.56477340 0.35056244 0.38448646 0.93985708 0.59914829 0.30840005 0.69342874 0.59988755 0.38649438 0.81208465 0.35167060 0.53698898 0.95150040 0.59983525 0.53996688 0.82367179 0.35102401 0.46355414 0.56198956 0.34558279 0.22898400 0.94272187 0.60117887 0.46477337 0.69144138 0.59546785 0.22972389 0.81475455 0.60169330 0.66003313 0.74517002 0.35803156 0.59601909 0.51621008 0.11231279 0.58955157 0.21009312 0.33445430 0.17801015 0.54060657 0.08413524 0.17725913 0.21597884 0.36340854 0.58912421 0.04635737 0.12052753 0.60273457 0.77594512 0.33433237 0.17743393 0.04105753 0.08450964 0.17941345 0.71412350 0.86256485 0.59253787 0.53409042 0.61417576 0.59112438 0.21185064 0.83422423 0.17838381 0.54100227 0.58455648 0.17769514 0.21591780 0.86209164 0.58978058 0.04358413 0.59478729 0.59520027 0.74337463 0.83442201 0.17744105 0.04093152 0.58432566 0.17886954 0.71449161 0.01293762 0.59381922 0.15004295 0.93341290 0.17516280 0.60122992 0.18315650 0.17376900 0.15584363 0.26318817 0.59375815 0.10602361 0.07717020 0.62478864 0.71071248 0.93340818 0.17392076 0.10110569 0.18403236 0.17573609 0.65430964 0.94818821 0.62113272 0.52743086 0.51463832 0.59455832 0.15111833 0.43349309 0.17467828 0.60087988 0.68351653 0.17413840 0.15574115 0.76351437 0.59393640 0.10456062 0.43337477 0.17400871 0.10119963 0.68367249 0.17545115 0.65443851 0.43984392 0.75014770 0.65080980 0.44945891 0.68562068 0.64557539 0.79795674 0.67930833 0.71967402 0.28999488 0.67705425 0.38015093 0.54524906 0.68076983 0.87905713 0.12897541 0.66688631 0.57686389 0.43489936 0.78854645 0.66145047 0.57666124 0.69312295 0.48693431 position of ions in cartesian coordinates (Angst): 6.50669192 7.79180804 0.68020355 6.51120403 9.75655081 4.81814739 0.75875074 7.78526679 2.08707475 0.75856077 9.71206382 3.44051945 6.58036880 13.73303647 4.74449521 0.78889936 13.61634372 3.31792187 6.49362174 11.62447102 0.71835071 6.47874506 5.81847462 4.79177741 0.76117841 11.61436637 2.08286773 0.72978820 5.79948757 3.40086018 2.58166023 16.76036630 5.63357242 6.51064057 7.80029358 6.12191746 6.50865812 9.73531125 10.17926622 0.76083801 7.82642921 7.52458283 0.76709547 9.81087906 8.80797775 6.51483213 13.60443231 10.29133975 0.77324794 13.74299271 8.92552626 6.52028228 11.75698124 6.07780699 6.47909036 5.79940070 10.21521721 0.76756161 11.78498999 7.48454045 0.73258562 5.82731017 8.83125045 2.67527036 7.79170015 0.68138633 2.67963894 9.74625039 4.80710401 4.59148307 7.79671170 2.08663129 4.60006061 9.72245770 3.44525154 2.70320588 13.70582220 4.70470415 4.65247001 13.67695616 3.36369780 2.70478065 11.62264551 0.73776045 2.64563830 5.81119663 4.78978162 4.61018395 11.65670139 2.14139803 4.56270285 5.80878684 3.40251394 2.67267318 7.79370016 6.12059618 2.68639503 9.73758098 10.18547554 4.59133326 7.81060135 7.51486755 4.59699828 9.78843397 8.80077249 2.69488697 13.59989031 10.31165722 4.59659750 13.67530920 8.92634534 2.68993209 11.74006486 6.09042698 2.64823548 5.79929458 10.21652201 4.60689380 11.77094332 7.49333001 4.56312968 5.81803318 8.82970689 4.61083593 16.71613106 8.07560125 2.74363165 15.09489868 5.59430285 0.86066414 14.93110097 2.27683377 2.56295675 4.50832066 5.85869396 0.64473676 4.48930018 2.34061884 2.78483598 14.92027757 0.50238687 0.92361452 15.26497627 8.40911901 2.56202238 4.49372720 0.44495113 0.64760582 4.54386092 7.73914204 6.60992070 15.00673260 5.78807675 4.70649027 14.97093427 2.29588047 6.39274370 4.51778405 5.86298226 4.47951476 4.50034265 2.33995734 6.60629445 14.93690093 0.47233255 4.55791448 15.07416108 8.05614414 6.39425930 4.49390752 0.44358552 4.47774597 4.53008574 7.74313135 0.09914228 15.03918433 1.62605446 7.15283639 4.43620811 6.51568496 1.40354658 4.40090845 1.68891794 2.01683727 15.03763766 1.14900543 0.59136296 15.82352205 7.70217593 7.15280022 4.40475195 1.09570865 1.41025838 4.45072736 7.09092369 7.26606107 15.73093149 5.71590536 3.94372491 15.05790292 1.63770863 3.32190090 4.42393705 6.51189149 5.23785552 4.41026395 1.68780734 5.85088697 15.04215205 1.13315062 3.32099420 4.40697939 1.09672670 5.23905066 4.44351092 7.09232029 3.37056794 18.99839068 7.05299501 3.44424857 17.36416647 6.99626835 6.11482229 17.20429863 7.79929447 2.22225976 17.14721135 4.11979447 4.17829807 17.24131287 9.52657067 0.98835146 16.88969606 6.25162396 3.33267729 19.97088510 7.16831072 4.41901275 17.55417046 5.27703372 -------------------------------------------------------------------------------------------------------- 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 810206. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9191. 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 2348 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2098846E+04 (-0.1160143E+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 = 23564.68810815 -Hartree energ DENC = -37745.40241822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.86536812 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01684836 eigenvalues EBANDS = -530.40949462 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2098.84576467 eV energy without entropy = 2098.82891631 energy(sigma->0) = 2098.84014855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2237467E+04 (-0.2149047E+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 = 23564.68810815 -Hartree energ DENC = -37745.40241822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.86536812 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00080575 eigenvalues EBANDS = -2767.86061903 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.62140235 eV energy without entropy = -138.62220810 energy(sigma->0) = -138.62167093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3258198E+03 (-0.3212137E+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 = 23564.68810815 -Hartree energ DENC = -37745.40241822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.86536812 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03199768 eigenvalues EBANDS = -3093.64758151 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.44116826 eV energy without entropy = -464.40917058 energy(sigma->0) = -464.43050236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1299738E+02 (-0.1294967E+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 = 23564.68810815 -Hartree energ DENC = -37745.40241822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.86536812 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03171961 eigenvalues EBANDS = -3106.64523968 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.43854836 eV energy without entropy = -477.40682875 energy(sigma->0) = -477.42797516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4787486E+00 (-0.4784654E+00) number of electron 325.9999830 magnetization augmentation part 12.2355779 magnetization Broyden mixing: rms(total) = 0.42756E+01 rms(broyden)= 0.42722E+01 rms(prec ) = 0.44694E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -37745.40241822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.86536812 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03175371 eigenvalues EBANDS = -3107.12395420 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.91729698 eV energy without entropy = -477.88554327 energy(sigma->0) = -477.90671241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2984903E+02 (-0.1476704E+02) number of electron 325.9999857 magnetization augmentation part 9.3437596 magnetization Broyden mixing: rms(total) = 0.27049E+01 rms(broyden)= 0.27024E+01 rms(prec ) = 0.27575E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8973 0.8973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38152.63796134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.32589566 PAW double counting = 19854.62115949 -19185.71279348 entropy T*S EENTRO = 0.04101189 eigenvalues EBANDS = -2690.27556495 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.06827036 eV energy without entropy = -448.10928225 energy(sigma->0) = -448.08194099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.2458083E+01 (-0.2427150E+01) number of electron 325.9999849 magnetization augmentation part 9.0206393 magnetization Broyden mixing: rms(total) = 0.12340E+01 rms(broyden)= 0.12330E+01 rms(prec ) = 0.12705E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0399 0.9399 1.1398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38194.01852241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.97590209 PAW double counting = 26705.87103548 -26036.70800411 entropy T*S EENTRO = -0.07658118 eigenvalues EBANDS = -2650.22400006 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61018785 eV energy without entropy = -445.53360666 energy(sigma->0) = -445.58466078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) :-0.6188694E+00 (-0.1266719E+01) number of electron 325.9999858 magnetization augmentation part 8.9836202 magnetization Broyden mixing: rms(total) = 0.84190E+00 rms(broyden)= 0.83972E+00 rms(prec ) = 0.89867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0629 1.3010 1.3010 0.5867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38202.29040849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.44186186 PAW double counting = 30705.50768446 -30036.03036344 entropy T*S EENTRO = 0.00358661 eigenvalues EBANDS = -2645.43140060 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.22905725 eV energy without entropy = -446.23264386 energy(sigma->0) = -446.23025278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.1015083E+01 (-0.5124408E+00) number of electron 325.9999845 magnetization augmentation part 9.4424585 magnetization Broyden mixing: rms(total) = 0.60958E+00 rms(broyden)= 0.60421E+00 rms(prec ) = 0.69059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1575 2.2998 0.9539 0.9539 0.4224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38218.75554843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.78991117 PAW double counting = 32544.84532675 -31875.12793528 entropy T*S EENTRO = -0.04865848 eigenvalues EBANDS = -2629.48705268 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.21397460 eV energy without entropy = -445.16531612 energy(sigma->0) = -445.19775511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2280 total energy-change (2. order) :-0.3824506E+00 (-0.8720591E+00) number of electron 325.9999857 magnetization augmentation part 9.0826004 magnetization Broyden mixing: rms(total) = 0.48751E+00 rms(broyden)= 0.48171E+00 rms(prec ) = 0.54755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1516 2.3849 1.0721 1.0721 0.8771 0.3521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38252.95808136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95343023 PAW double counting = 34729.38050755 -34059.94337604 entropy T*S EENTRO = 0.00410879 eigenvalues EBANDS = -2598.60299671 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59642518 eV energy without entropy = -445.60053397 energy(sigma->0) = -445.59779478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.5276430E+00 (-0.4981283E-01) number of electron 325.9999855 magnetization augmentation part 9.0944633 magnetization Broyden mixing: rms(total) = 0.22109E+00 rms(broyden)= 0.22102E+00 rms(prec ) = 0.25159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1152 2.4020 1.2757 0.9518 0.8475 0.8475 0.3668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38260.74232693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40864727 PAW double counting = 34818.56997010 -34149.09559388 entropy T*S EENTRO = -0.02040889 eigenvalues EBANDS = -2590.75905215 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06878213 eV energy without entropy = -445.04837324 energy(sigma->0) = -445.06197917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.1987068E-01 (-0.2390809E-01) number of electron 325.9999851 magnetization augmentation part 9.2150621 magnetization Broyden mixing: rms(total) = 0.14373E+00 rms(broyden)= 0.14082E+00 rms(prec ) = 0.15516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0148 2.3977 1.4134 0.8342 0.8342 0.8268 0.3988 0.3988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38259.56799436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31630275 PAW double counting = 34684.26181922 -34014.64922144 entropy T*S EENTRO = -0.06600191 eigenvalues EBANDS = -2591.91379807 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.04891145 eV energy without entropy = -444.98290954 energy(sigma->0) = -445.02691081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3495500E-02 (-0.4638701E-02) number of electron 325.9999853 magnetization augmentation part 9.1821575 magnetization Broyden mixing: rms(total) = 0.62423E-01 rms(broyden)= 0.61964E-01 rms(prec ) = 0.66409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0345 2.4034 1.7326 0.8555 0.8537 0.8537 0.3746 0.6012 0.6012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38259.50229653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34148074 PAW double counting = 34647.39046761 -33977.78142915 entropy T*S EENTRO = -0.04344512 eigenvalues EBANDS = -2592.02716686 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.05240695 eV energy without entropy = -445.00896183 energy(sigma->0) = -445.03792524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4033056E-01 (-0.1884647E-01) number of electron 325.9999849 magnetization augmentation part 9.2848813 magnetization Broyden mixing: rms(total) = 0.28351E+00 rms(broyden)= 0.28223E+00 rms(prec ) = 0.31998E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1127 2.4953 2.1219 0.9942 0.9942 0.9962 0.9962 0.6907 0.3630 0.3630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38260.60108217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36152927 PAW double counting = 34588.08906338 -33918.45194967 entropy T*S EENTRO = -0.07388687 eigenvalues EBANDS = -2590.98639380 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.09273751 eV energy without entropy = -445.01885064 energy(sigma->0) = -445.06810855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) : 0.4519571E-01 (-0.2041711E-01) number of electron 325.9999853 magnetization augmentation part 9.1836430 magnetization Broyden mixing: rms(total) = 0.36700E-01 rms(broyden)= 0.29650E-01 rms(prec ) = 0.33006E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1330 2.8791 2.4619 0.8017 0.8017 0.9218 0.9218 0.9231 0.9231 0.3477 0.3477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38262.07436094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52809159 PAW double counting = 34588.47686317 -33918.86138913 entropy T*S EENTRO = -0.04541988 eigenvalues EBANDS = -2589.64130898 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.04754180 eV energy without entropy = -445.00212192 energy(sigma->0) = -445.03240184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1415711E-01 (-0.1778871E-02) number of electron 325.9999853 magnetization augmentation part 9.1662993 magnetization Broyden mixing: rms(total) = 0.65737E-01 rms(broyden)= 0.65242E-01 rms(prec ) = 0.72418E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0768 3.0302 2.4960 0.9530 0.9530 0.9092 0.9092 0.7153 0.7153 0.4623 0.3505 0.3505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38262.99427989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57679804 PAW double counting = 34532.63283710 -33863.01811123 entropy T*S EENTRO = -0.03781079 eigenvalues EBANDS = -2588.79111450 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06169891 eV energy without entropy = -445.02388812 energy(sigma->0) = -445.04909532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.1819504E-02 (-0.2745146E-03) number of electron 325.9999853 magnetization augmentation part 9.1866988 magnetization Broyden mixing: rms(total) = 0.25808E-01 rms(broyden)= 0.25670E-01 rms(prec ) = 0.27388E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0534 2.9517 2.5149 0.7699 0.7699 0.9397 0.9397 0.9337 0.9337 0.5943 0.5943 0.3496 0.3496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38262.61691671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.54475928 PAW double counting = 34490.66395992 -33821.03188404 entropy T*S EENTRO = -0.04715649 eigenvalues EBANDS = -2589.14262371 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.05987941 eV energy without entropy = -445.01272291 energy(sigma->0) = -445.04416058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.5709517E-03 (-0.3377217E-03) number of electron 325.9999852 magnetization augmentation part 9.2000566 magnetization Broyden mixing: rms(total) = 0.17295E-01 rms(broyden)= 0.17053E-01 rms(prec ) = 0.20336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0870 2.6242 2.6242 0.9858 0.9858 1.0802 1.0802 0.9464 0.9464 0.8809 0.6392 0.6392 0.3495 0.3495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38262.44922245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52890247 PAW double counting = 34473.15432006 -33803.51535268 entropy T*S EENTRO = -0.05202572 eigenvalues EBANDS = -2589.29705439 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06045036 eV energy without entropy = -445.00842464 energy(sigma->0) = -445.04310845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1375372E-02 (-0.8505785E-04) number of electron 325.9999852 magnetization augmentation part 9.2020142 magnetization Broyden mixing: rms(total) = 0.19955E-01 rms(broyden)= 0.19935E-01 rms(prec ) = 0.23442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 2.5729 2.5729 2.0993 0.8939 0.8939 0.9836 0.9836 1.0601 1.0601 0.7502 0.6547 0.6547 0.3496 0.3496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38262.35761788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52292679 PAW double counting = 34471.31802799 -33801.68105717 entropy T*S EENTRO = -0.05270964 eigenvalues EBANDS = -2589.38137817 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06182573 eV energy without entropy = -445.00911609 energy(sigma->0) = -445.04425585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.2180637E-02 (-0.4813116E-04) number of electron 325.9999852 magnetization augmentation part 9.1963090 magnetization Broyden mixing: rms(total) = 0.64620E-02 rms(broyden)= 0.63089E-02 rms(prec ) = 0.75189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1635 2.6290 2.4217 2.4217 0.9115 0.9115 1.0152 1.0152 1.2325 1.0511 1.0511 0.8099 0.6414 0.6414 0.3496 0.3496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38262.34324575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53191751 PAW double counting = 34459.97743902 -33790.34227704 entropy T*S EENTRO = -0.04959365 eigenvalues EBANDS = -2589.40822881 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06400637 eV energy without entropy = -445.01441272 energy(sigma->0) = -445.04747515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.1387899E-02 (-0.2543999E-04) number of electron 325.9999852 magnetization augmentation part 9.1962468 magnetization Broyden mixing: rms(total) = 0.58456E-02 rms(broyden)= 0.58392E-02 rms(prec ) = 0.68012E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1735 3.0233 2.3356 2.3356 1.4310 0.9091 0.9091 1.0293 1.0293 1.1590 0.9352 0.9352 0.7439 0.6504 0.6504 0.3496 0.3496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38262.20283837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53131151 PAW double counting = 34461.89513552 -33792.25822675 entropy T*S EENTRO = -0.04960719 eigenvalues EBANDS = -2589.55115134 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06539427 eV energy without entropy = -445.01578708 energy(sigma->0) = -445.04885854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1232792E-02 (-0.2454089E-04) number of electron 325.9999853 magnetization augmentation part 9.1955918 magnetization Broyden mixing: rms(total) = 0.30496E-02 rms(broyden)= 0.30241E-02 rms(prec ) = 0.34063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2255 3.6204 2.5023 2.5023 1.3439 1.3439 0.8952 0.8952 1.0577 1.0577 1.0621 1.0621 0.7491 0.7491 0.6463 0.6463 0.3496 0.3496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38262.07430809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53226123 PAW double counting = 34457.59695614 -33787.95733752 entropy T*S EENTRO = -0.04889965 eigenvalues EBANDS = -2589.68528152 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06662706 eV energy without entropy = -445.01772741 energy(sigma->0) = -445.05032718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4649834E-03 (-0.7385088E-05) number of electron 325.9999853 magnetization augmentation part 9.1959345 magnetization Broyden mixing: rms(total) = 0.25775E-02 rms(broyden)= 0.25763E-02 rms(prec ) = 0.28333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2957 4.8450 2.3720 2.3720 1.7581 1.7581 0.9006 0.9006 1.0855 1.0855 0.9595 0.9595 0.3496 0.3496 0.6507 0.6507 0.7983 0.7983 0.7289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38262.01639412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53338385 PAW double counting = 34457.54154789 -33787.90232961 entropy T*S EENTRO = -0.04889540 eigenvalues EBANDS = -2589.74438701 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06709204 eV energy without entropy = -445.01819664 energy(sigma->0) = -445.05079358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3251951E-03 (-0.6872520E-05) number of electron 325.9999853 magnetization augmentation part 9.1954543 magnetization Broyden mixing: rms(total) = 0.19768E-02 rms(broyden)= 0.19760E-02 rms(prec ) = 0.22618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 6.1842 2.8210 2.4994 1.5206 1.5206 0.9057 0.9057 1.0374 1.0374 0.9906 0.9906 0.3496 0.3496 0.9137 0.9137 0.8622 0.6476 0.6476 0.7114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38261.96574759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53690261 PAW double counting = 34463.05429535 -33793.41602701 entropy T*S EENTRO = -0.04898966 eigenvalues EBANDS = -2589.79783329 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06741724 eV energy without entropy = -445.01842757 energy(sigma->0) = -445.05108735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1432 total energy-change (2. order) :-0.1185362E-03 (-0.2128702E-05) number of electron 325.9999853 magnetization augmentation part 9.1948156 magnetization Broyden mixing: rms(total) = 0.75704E-03 rms(broyden)= 0.74071E-03 rms(prec ) = 0.79263E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3474 6.2867 2.7070 2.4598 1.6670 1.6670 1.1433 1.1433 0.9050 0.9050 1.0203 1.0203 0.9517 0.9517 0.3496 0.3496 0.7818 0.7818 0.6451 0.6451 0.5676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38261.90901074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53694881 PAW double counting = 34466.36355636 -33796.72592994 entropy T*S EENTRO = -0.04866987 eigenvalues EBANDS = -2589.85441275 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06753577 eV energy without entropy = -445.01886590 energy(sigma->0) = -445.05131248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.3487441E-04 (-0.1268642E-05) number of electron 325.9999853 magnetization augmentation part 9.1947805 magnetization Broyden mixing: rms(total) = 0.81446E-03 rms(broyden)= 0.81404E-03 rms(prec ) = 0.90220E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3948 6.7287 2.6490 2.5011 2.1901 2.1901 0.9035 0.9035 1.0818 1.0818 1.1541 0.9458 0.9458 0.8346 0.8346 0.3496 0.3496 0.8364 0.8364 0.6465 0.6465 0.6823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38261.88787102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53745548 PAW double counting = 34466.59041131 -33796.95326875 entropy T*S EENTRO = -0.04876752 eigenvalues EBANDS = -2589.87551251 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06757065 eV energy without entropy = -445.01880313 energy(sigma->0) = -445.05131481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.6438530E-04 (-0.5479427E-06) number of electron 325.9999853 magnetization augmentation part 9.1940282 magnetization Broyden mixing: rms(total) = 0.15116E-02 rms(broyden)= 0.15008E-02 rms(prec ) = 0.17056E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4243 7.4033 3.0821 2.4243 2.2239 1.6571 1.6571 0.9059 0.9059 1.0068 1.0068 1.0443 1.0443 0.9367 0.9367 0.3496 0.3496 0.9091 0.7603 0.7603 0.6476 0.6476 0.6747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38261.82568601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53817512 PAW double counting = 34469.03275594 -33799.39631394 entropy T*S EENTRO = -0.04839397 eigenvalues EBANDS = -2589.93815454 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06763503 eV energy without entropy = -445.01924107 energy(sigma->0) = -445.05150371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1831891E-04 (-0.4485539E-06) number of electron 325.9999853 magnetization augmentation part 9.1941797 magnetization Broyden mixing: rms(total) = 0.59914E-03 rms(broyden)= 0.59577E-03 rms(prec ) = 0.65352E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4120 7.5066 3.0457 2.4882 2.3274 1.7688 1.7688 0.9047 0.9047 1.0549 1.0549 1.0396 1.0396 0.9457 0.9457 0.3496 0.3496 0.7633 0.7633 0.7590 0.7590 0.6476 0.6476 0.6418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38261.78711050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53769164 PAW double counting = 34469.32676391 -33799.69042056 entropy T*S EENTRO = -0.04858982 eigenvalues EBANDS = -2589.97597038 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06765335 eV energy without entropy = -445.01906354 energy(sigma->0) = -445.05145675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8310606E-05 (-0.2136260E-06) number of electron 325.9999853 magnetization augmentation part 9.1941797 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23564.68810815 -Hartree energ DENC = -38261.76080972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53692382 PAW double counting = 34468.63204823 -33798.99546725 entropy T*S EENTRO = -0.04869386 eigenvalues EBANDS = -2590.00164525 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06766166 eV energy without entropy = -445.01896781 energy(sigma->0) = -445.05143038 -------------------------------------------------------------------------------------------------------- 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 -89.7400 2 -89.7646 3 -89.7397 4 -89.7464 5 -89.8966 6 -89.8846 7 -89.6083 8 -90.0917 9 -89.6255 10 -90.0841 11 -90.7804 12 -89.7172 13 -89.7500 14 -89.7366 15 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-.159E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50669 7.79181 0.68020 0.000323 0.002880 -0.006400 6.51120 9.75655 4.81815 -0.004085 -0.000056 -0.019036 0.75875 7.78527 2.08707 0.001514 -0.002956 0.006591 0.75856 9.71206 3.44052 0.002803 0.000158 0.017204 6.58037 13.73304 4.74450 -0.106085 -0.206756 -0.071964 0.78890 13.61634 3.31792 0.081079 0.036272 0.090981 6.49362 11.62447 0.71835 0.064316 -0.034844 -0.025614 6.47875 5.81847 4.79178 0.001999 0.002165 -0.008106 0.76118 11.61437 2.08287 0.014703 0.009694 0.031999 0.72979 5.79949 3.40086 0.003710 0.005321 0.006095 2.58166 16.76037 5.63357 0.196041 -0.627028 0.167419 6.51064 7.80029 6.12192 -0.002865 -0.000447 0.000319 6.50866 9.73531 10.17927 0.004947 -0.021661 -0.018300 0.76084 7.82643 7.52458 0.003502 -0.014803 -0.002915 0.76710 9.81088 8.80798 -0.003196 0.000620 0.045607 6.51483 13.60443 10.29134 0.121526 -0.020828 0.001537 0.77325 13.74299 8.92553 0.002853 -0.546005 0.085545 6.52028 11.75698 6.07781 0.005852 0.005610 -0.009941 6.47909 5.79940 10.21522 -0.000585 0.006838 -0.005414 0.76756 11.78499 7.48454 0.011394 0.263343 0.152864 0.73259 5.82731 8.83125 0.001539 -0.002059 0.008996 2.67527 7.79170 0.68139 0.001685 0.001145 -0.008225 2.67964 9.74625 4.80710 0.003592 0.074273 -0.001135 4.59148 7.79671 2.08663 0.000955 -0.009832 0.010915 4.60006 9.72246 3.44525 -0.004657 -0.042898 0.025395 2.70321 13.70582 4.70470 0.147500 0.212206 0.083980 4.65247 13.67696 3.36370 -0.063696 0.027195 0.063677 2.70478 11.62265 0.73776 -0.036783 -0.025582 -0.026196 2.64564 5.81120 4.78978 -0.000608 0.013094 -0.005666 4.61018 11.65670 2.14140 0.011292 -0.046891 -0.075075 4.56270 5.80879 3.40251 -0.000190 0.009495 -0.000429 2.67267 7.79370 6.12060 0.006274 0.015292 -0.008742 2.68640 9.73758 10.18548 -0.005737 0.001490 -0.013593 4.59133 7.81060 7.51487 0.000471 0.000460 0.016596 4.59700 9.78843 8.80077 0.004077 -0.009010 0.015975 2.69489 13.59989 10.31166 -0.137295 -0.061240 0.021573 4.59660 13.67531 8.92635 -0.048550 -0.002830 -0.115242 2.68993 11.74006 6.09043 -0.027277 0.221956 -0.064575 2.64824 5.79929 10.21652 0.000080 0.005965 -0.004757 4.60689 11.77094 7.49333 -0.006355 -0.041519 0.038693 4.56313 5.81803 8.82971 0.000829 0.002278 0.000007 4.61084 16.71613 8.07560 -0.210921 0.058049 -0.075179 2.74363 15.09490 5.59430 0.001680 0.142386 -0.047432 0.86066 14.93110 2.27683 0.023597 0.015664 -0.011221 2.56296 4.50832 5.85869 0.003291 0.001450 0.005781 0.64474 4.48930 2.34062 0.003555 -0.003623 -0.004342 2.78484 14.92028 0.50239 0.065578 0.033166 0.031973 0.92361 15.26498 8.40912 0.500417 -0.123461 0.497001 2.56202 4.49373 0.44495 0.003057 -0.000928 0.001162 0.64761 4.54386 7.73914 0.003006 -0.001430 -0.003756 6.60992 15.00673 5.78808 0.011293 -0.035304 0.080489 4.70649 14.97093 2.29588 0.077642 -0.018431 -0.021489 6.39274 4.51778 5.86298 0.003198 -0.007009 0.004769 4.47951 4.50034 2.33996 0.002902 -0.002048 -0.003684 6.60629 14.93690 0.47233 -0.029633 0.020703 0.031173 4.55791 15.07416 8.05614 0.192054 0.291529 0.134924 6.39426 4.49391 0.44359 0.004122 0.000172 0.000236 4.47775 4.53009 7.74313 0.003777 -0.007552 -0.003482 0.09914 15.03918 1.62605 -0.055475 0.000678 -0.042432 7.15284 4.43621 6.51568 0.001024 -0.001400 0.000057 1.40355 4.40091 1.68892 0.000100 -0.001776 -0.001737 2.01684 15.03764 1.14901 -0.001316 0.011257 0.003962 0.59136 15.82352 7.70218 -0.329847 0.396568 -0.627523 7.15280 4.40475 1.09571 -0.000233 -0.003347 -0.000496 1.41026 4.45073 7.09092 -0.000786 -0.002327 -0.001562 7.26606 15.73093 5.71591 -0.018766 0.183011 -0.092136 3.94372 15.05790 1.63771 -0.046717 0.002112 0.036622 3.32190 4.42394 6.51189 0.003409 0.001630 -0.000501 5.23786 4.41026 1.68781 0.000202 0.000255 -0.000515 5.85089 15.04215 1.13315 -0.052042 0.057058 0.039152 3.32099 4.40698 1.09673 -0.001048 -0.002210 0.000710 5.23905 4.44351 7.09232 0.000803 -0.004479 -0.001197 3.37057 18.99839 7.05300 -0.037821 0.404914 0.226248 3.44425 17.36417 6.99627 -0.045314 0.317988 -0.027249 6.11482 17.20430 7.79929 -0.530316 -0.174656 0.105734 2.22226 17.14721 4.11979 -0.045257 0.349576 0.165848 4.17830 17.24131 9.52657 0.245842 -0.191974 -0.152955 0.98835 16.88970 6.25162 0.829841 -0.010222 -0.471873 3.33268 19.97089 7.16831 -0.012777 -0.130944 -0.072243 4.41901 17.55417 5.27703 -0.809013 -0.765548 -0.103488 ----------------------------------------------------------------------------------- total drift: 0.040507 -0.022274 0.098234 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.0676616633 eV energy without entropy= -445.0189678081 energy(sigma->0) = -445.05143038 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.929 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.705 0.924 0.167 1.796 6 0.710 0.927 0.153 1.790 7 0.726 0.941 0.060 1.726 8 0.706 0.915 0.148 1.770 9 0.726 0.939 0.060 1.724 10 0.706 0.916 0.148 1.771 11 0.600 0.872 0.430 1.902 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.923 0.057 1.705 15 0.724 0.919 0.060 1.702 16 0.713 0.926 0.153 1.792 17 0.704 0.916 0.183 1.804 18 0.726 0.921 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.910 0.054 1.691 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.926 0.061 1.710 24 0.724 0.925 0.057 1.706 25 0.723 0.934 0.063 1.720 26 0.704 0.909 0.166 1.779 27 0.712 0.918 0.152 1.782 28 0.726 0.940 0.059 1.725 29 0.706 0.915 0.148 1.769 30 0.727 0.938 0.059 1.724 31 0.706 0.916 0.148 1.770 32 0.725 0.927 0.057 1.709 33 0.723 0.929 0.061 1.713 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.712 0.925 0.154 1.791 37 0.706 0.917 0.167 1.790 38 0.725 0.916 0.055 1.696 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.622 0.938 0.473 2.033 43 1.237 2.958 0.005 4.199 44 1.247 2.938 0.009 4.195 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.237 2.980 0.009 4.225 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.946 0.010 4.200 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.238 2.965 0.005 4.208 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.144 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.143 63 0.149 0.006 0.000 0.155 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.152 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.132 0.007 0.000 0.140 74 1.021 2.039 0.007 3.067 75 1.475 3.743 0.006 5.223 76 1.475 3.747 0.006 5.228 77 1.475 3.743 0.006 5.224 78 1.471 3.739 0.004 5.214 79 1.471 3.744 0.007 5.221 80 1.492 3.625 0.002 5.119 -------------------------------------------------- tot 61.81 110.26 4.97 177.05 total amount of memory used by VASP MPI-rank0 810206. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9191. 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): 811.958 User time (sec): 810.007 System time (sec): 1.952 Elapsed time (sec): 812.033 Maximum memory used (kb): 1580828. Average memory used (kb): N/A Minor page faults: 182241 Major page faults: 0 Voluntary context switches: 9034