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 23:37:44 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.38 19 2.39 2 0.850 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37 3 0.099 0.308 0.193- 4 2.36 22 2.37 1 2.37 10 2.38 4 0.099 0.384 0.319- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.857 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.37 6 0.102 0.537 0.307- 44 1.69 26 2.34 9 2.35 5 2.35 7 0.851 0.459 0.064- 13 2.34 30 2.35 9 2.35 16 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.35 7 2.35 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.319 0.656 0.522- 76 1.58 43 1.59 78 1.60 74 1.76 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.36 14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.812- 13 2.35 33 2.35 14 2.36 20 2.37 16 0.853 0.538 0.948- 55 1.69 17 2.35 37 2.35 7 2.37 17 0.108 0.541 0.829- 48 1.66 36 2.34 16 2.35 20 2.40 18 0.851 0.463 0.564- 20 2.37 40 2.37 2 2.37 5 2.37 19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39 20 0.100 0.466 0.694- 38 2.37 18 2.37 15 2.37 17 2.40 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 3 2.37 24 2.37 39 2.38 23 0.350 0.385 0.444- 4 2.35 25 2.35 32 2.35 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.38 31 2.39 25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.354 0.538 0.430- 43 1.68 6 2.34 27 2.35 38 2.39 27 0.608 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.37 28 0.352 0.458 0.069- 33 2.34 36 2.34 30 2.35 9 2.35 29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.604 0.459 0.192- 25 2.34 28 2.35 7 2.35 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38 36 0.356 0.536 0.954- 47 1.69 17 2.34 28 2.34 37 2.35 37 0.601 0.539 0.824- 56 1.68 36 2.35 16 2.35 40 2.38 38 0.349 0.463 0.565- 40 2.37 20 2.37 23 2.37 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 38 2.37 18 2.37 35 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 0.599 0.659 0.738- 77 1.59 75 1.59 56 1.59 74 1.77 43 0.346 0.594 0.514- 11 1.59 26 1.68 44 0.110 0.590 0.212- 59 1.01 6 1.69 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.085 0.177 0.216- 61 1.00 10 1.69 47 0.366 0.589 0.048- 62 1.01 36 1.69 48 0.140 0.600 0.762- 63 0.98 17 1.66 49 0.335 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.00 21 1.69 51 0.859 0.591 0.534- 66 0.98 5 1.68 52 0.614 0.591 0.214- 67 1.01 27 1.69 53 0.835 0.178 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.860 0.591 0.044- 70 1.01 16 1.69 56 0.591 0.596 0.743- 42 1.59 37 1.68 57 0.835 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.151- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.042 0.619 0.726- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.00 66 0.930 0.622 0.514- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.429 0.757 0.657- 79 0.94 74 0.482 0.686 0.614- 80 1.46 11 1.76 42 1.77 75 0.795 0.679 0.718- 42 1.59 76 0.324 0.683 0.390- 11 1.58 77 0.525 0.684 0.862- 42 1.59 78 0.129 0.669 0.575- 11 1.60 79 0.425 0.794 0.669- 73 0.94 80 0.615 0.696 0.519- 74 1.46 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) 0.849349840 0.307863940 0.063453570 0.849668580 0.385112920 0.444450120 0.099385700 0.307632600 0.192725370 0.099145410 0.383633650 0.318801600 0.856598750 0.539586550 0.436959300 0.102168550 0.536964570 0.307207610 0.851315620 0.459314330 0.063555940 0.845474200 0.229846670 0.442045160 0.099052570 0.458433140 0.191755780 0.095342490 0.229222740 0.314184460 0.319453570 0.656080990 0.522169540 0.849734790 0.308000960 0.565426860 0.850406110 0.384238790 0.937892510 0.099796030 0.309266970 0.693680440 0.100049630 0.387484330 0.812314470 0.852513630 0.538497430 0.947598630 0.108065680 0.541423680 0.828642210 0.851004940 0.463338470 0.564189580 0.845572730 0.229181420 0.942437980 0.099697980 0.466219300 0.693604700 0.095780850 0.230358410 0.814970830 0.349258350 0.307609880 0.063445010 0.349521280 0.385404800 0.443715200 0.599191420 0.308025300 0.192921680 0.600264390 0.384170890 0.318886710 0.353672350 0.538088400 0.430407450 0.608352990 0.538093920 0.309106630 0.352350430 0.457753490 0.069385180 0.345264950 0.229987280 0.441868660 0.604389430 0.459042500 0.192391190 0.595379920 0.229444210 0.314238210 0.348918160 0.308233920 0.564667910 0.349363680 0.384066120 0.938804140 0.598887780 0.308421240 0.692876710 0.599520020 0.386147690 0.813212520 0.355651270 0.536002930 0.953956330 0.600534470 0.539295090 0.824266820 0.348889650 0.463318230 0.564739610 0.345578980 0.229072610 0.942579690 0.600063330 0.464187860 0.691632910 0.595406800 0.229821630 0.814902430 0.599458690 0.658725480 0.738468160 0.345839310 0.593762480 0.513962190 0.109969470 0.590033840 0.212442600 0.334781890 0.178491950 0.540749420 0.084509640 0.177387470 0.216204230 0.365766860 0.589144670 0.048153660 0.140486930 0.599709450 0.761787530 0.334610680 0.177400020 0.040936930 0.084843980 0.179443240 0.714461690 0.858580110 0.591289330 0.533619780 0.613696340 0.590971600 0.214042650 0.834626960 0.178335160 0.540921470 0.584811070 0.177664470 0.216059960 0.859800570 0.590783190 0.044386500 0.591358730 0.595897200 0.742835820 0.834715980 0.177448630 0.040698850 0.584827890 0.178770540 0.714745640 0.011421120 0.593343440 0.151084240 0.933601990 0.175312730 0.601325330 0.183253680 0.173961240 0.155868190 0.263961720 0.593957450 0.105922530 0.041906490 0.618698660 0.725634510 0.933467700 0.174054890 0.101054000 0.184095510 0.175909050 0.654410340 0.929895850 0.622080300 0.513560790 0.513456420 0.593830760 0.153314860 0.433862490 0.175102680 0.600908320 0.683576340 0.174290850 0.155706010 0.760736320 0.594265870 0.105487600 0.433409400 0.174119470 0.101290340 0.683936840 0.175492930 0.654487860 0.428771020 0.756752500 0.657173360 0.482032690 0.685878180 0.613536180 0.794506270 0.678635400 0.717904850 0.323546470 0.682631250 0.389958790 0.525104120 0.684438000 0.861528070 0.128764220 0.668778150 0.574816560 0.425172620 0.793594530 0.669285270 0.614840990 0.696157340 0.519444570 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) 0.84934984 0.30786394 0.06345357 0.84966858 0.38511292 0.44445012 0.09938570 0.30763260 0.19272537 0.09914541 0.38363365 0.31880160 0.85659875 0.53958655 0.43695930 0.10216855 0.53696457 0.30720761 0.85131562 0.45931433 0.06355594 0.84547420 0.22984667 0.44204516 0.09905257 0.45843314 0.19175578 0.09534249 0.22922274 0.31418446 0.31945357 0.65608099 0.52216954 0.84973479 0.30800096 0.56542686 0.85040611 0.38423879 0.93789251 0.09979603 0.30926697 0.69368044 0.10004963 0.38748433 0.81231447 0.85251363 0.53849743 0.94759863 0.10806568 0.54142368 0.82864221 0.85100494 0.46333847 0.56418958 0.84557273 0.22918142 0.94243798 0.09969798 0.46621930 0.69360470 0.09578085 0.23035841 0.81497083 0.34925835 0.30760988 0.06344501 0.34952128 0.38540480 0.44371520 0.59919142 0.30802530 0.19292168 0.60026439 0.38417089 0.31888671 0.35367235 0.53808840 0.43040745 0.60835299 0.53809392 0.30910663 0.35235043 0.45775349 0.06938518 0.34526495 0.22998728 0.44186866 0.60438943 0.45904250 0.19239119 0.59537992 0.22944421 0.31423821 0.34891816 0.30823392 0.56466791 0.34936368 0.38406612 0.93880414 0.59888778 0.30842124 0.69287671 0.59952002 0.38614769 0.81321252 0.35565127 0.53600293 0.95395633 0.60053447 0.53929509 0.82426682 0.34888965 0.46331823 0.56473961 0.34557898 0.22907261 0.94257969 0.60006333 0.46418786 0.69163291 0.59540680 0.22982163 0.81490243 0.59945869 0.65872548 0.73846816 0.34583931 0.59376248 0.51396219 0.10996947 0.59003384 0.21244260 0.33478189 0.17849195 0.54074942 0.08450964 0.17738747 0.21620423 0.36576686 0.58914467 0.04815366 0.14048693 0.59970945 0.76178753 0.33461068 0.17740002 0.04093693 0.08484398 0.17944324 0.71446169 0.85858011 0.59128933 0.53361978 0.61369634 0.59097160 0.21404265 0.83462696 0.17833516 0.54092147 0.58481107 0.17766447 0.21605996 0.85980057 0.59078319 0.04438650 0.59135873 0.59589720 0.74283582 0.83471598 0.17744863 0.04069885 0.58482789 0.17877054 0.71474564 0.01142112 0.59334344 0.15108424 0.93360199 0.17531273 0.60132533 0.18325368 0.17396124 0.15586819 0.26396172 0.59395745 0.10592253 0.04190649 0.61869866 0.72563451 0.93346770 0.17405489 0.10105400 0.18409551 0.17590905 0.65441034 0.92989585 0.62208030 0.51356079 0.51345642 0.59383076 0.15331486 0.43386249 0.17510268 0.60090832 0.68357634 0.17429085 0.15570601 0.76073632 0.59426587 0.10548760 0.43340940 0.17411947 0.10129034 0.68393684 0.17549293 0.65448786 0.42877102 0.75675250 0.65717336 0.48203269 0.68587818 0.61353618 0.79450627 0.67863540 0.71790485 0.32354647 0.68263125 0.38995879 0.52510412 0.68443800 0.86152807 0.12876422 0.66877815 0.57481656 0.42517262 0.79359453 0.66928527 0.61484099 0.69615734 0.51944457 position of ions in cartesian coordinates (Angst): 6.50865276 7.79702372 0.68766284 6.51109530 9.75344683 4.81662151 0.76160256 7.79116475 2.08861494 0.75976119 9.71598255 3.45493583 6.56420188 13.66567688 4.73544154 0.78292782 13.59927209 3.32928874 6.52371673 11.63268658 0.68877225 6.47895334 5.82114273 4.79055833 0.75904975 11.61036939 2.07810724 0.73061904 5.80534096 3.40489868 2.44800465 16.61603837 5.65888707 6.51160267 7.80049391 6.12767789 6.51674706 9.73130844 10.16418498 0.76474696 7.83255714 7.51759529 0.76669032 9.81350564 8.80326311 6.53289720 13.63809361 10.26937273 0.82811811 13.71220440 8.98021108 6.52133596 11.73460276 6.11426917 6.47970839 5.80429448 10.21344542 0.76399559 11.80756324 7.51677447 0.73397823 5.83410316 8.83205078 2.67640166 7.79058934 0.68757007 2.67841652 9.76083905 4.80865699 4.59166377 7.80111035 2.09074241 4.59988605 9.72958879 3.45585819 2.71022659 13.62773444 4.66443744 4.66186980 13.62787424 3.34986892 2.70009658 11.59315644 0.75194524 2.64579984 5.82470385 4.78864555 4.63149664 11.62580216 2.08499335 4.56245586 5.81094995 3.40548118 2.67379475 7.80639390 6.11945295 2.67720882 9.72693537 10.17406455 4.58933695 7.81113801 7.50888505 4.59418187 9.77965363 8.81299551 2.72539125 13.57491741 10.33827278 4.60195570 13.65829531 8.93279384 2.67357628 11.73409016 6.12022999 2.64820628 5.80153874 10.21498117 4.59834530 11.75611458 7.49540567 4.56266185 5.82050857 8.83130951 4.59371189 16.68301325 8.00297145 2.65020122 15.03774732 5.56994188 0.84270705 14.94331504 2.30229569 2.56546710 4.52052282 5.86024206 0.64760582 4.49255054 2.34306145 2.80290802 14.92079574 0.52185373 1.07656539 15.18836147 8.25568953 2.56415510 4.49286839 0.44364415 0.65016790 4.54461538 7.74280709 6.57938524 14.97511183 5.78297630 4.70281642 14.96706494 2.31963585 6.39582986 4.51655193 5.86210661 4.48146571 4.49956590 2.34149796 6.58873775 14.96229323 0.48102804 4.53164108 15.09181167 8.05030492 6.39651203 4.49409949 0.44106402 4.48159460 4.52757845 7.74588433 0.08752118 15.02713463 1.63733919 7.15428541 4.44000526 6.51671895 1.40429128 4.40577716 1.68918410 2.02276506 15.04268517 1.14791000 0.32113362 15.66928600 7.86388985 7.15325633 4.40814896 1.09514847 1.41074230 4.45510778 7.09201500 7.12588489 15.75493009 5.56559181 3.93466789 15.03947659 1.66151300 3.32473165 4.43468549 6.51219970 5.23831385 4.41412493 1.68742651 5.82959849 15.05049628 1.14319655 3.32125957 4.40978452 1.09770975 5.24107640 4.44456904 7.09285511 3.28571520 19.16566517 7.12195857 3.69386471 17.37068796 6.64905110 6.08838100 17.18725587 7.78012151 2.47936895 17.28845556 4.22608480 4.02392538 17.33421368 9.33660369 0.98673309 16.93760918 6.22943651 3.25814030 20.09873379 7.25321849 4.71158799 17.63102002 5.62935586 -------------------------------------------------------------------------------------------------------- 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 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. 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 2354 Maximum index for augmentation-charges 4210 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2103088E+04 (-0.1160694E+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 = 23510.33856906 -Hartree energ DENC = -37682.35466198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55543889 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02230890 eigenvalues EBANDS = -535.51633173 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2103.08805822 eV energy without entropy = 2103.11036712 energy(sigma->0) = 2103.09549452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2242423E+04 (-0.2152067E+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 = 23510.33856906 -Hartree energ DENC = -37682.35466198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55543889 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00642135 eigenvalues EBANDS = -2777.96787562 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.33475542 eV energy without entropy = -139.34117677 energy(sigma->0) = -139.33689587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3232663E+03 (-0.3201094E+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 = 23510.33856906 -Hartree energ DENC = -37682.35466198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55543889 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00334445 eigenvalues EBANDS = -3101.23113415 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.60109085 eV energy without entropy = -462.60443530 energy(sigma->0) = -462.60220566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1241228E+02 (-0.1235545E+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 = 23510.33856906 -Hartree energ DENC = -37682.35466198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55543889 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00349437 eigenvalues EBANDS = -3113.64356392 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.01337070 eV energy without entropy = -475.01686507 energy(sigma->0) = -475.01453549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4424654E+00 (-0.4419914E+00) number of electron 326.0000117 magnetization augmentation part 11.8342810 magnetization Broyden mixing: rms(total) = 0.42277E+01 rms(broyden)= 0.42234E+01 rms(prec ) = 0.43814E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -37682.35466198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55543889 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00350127 eigenvalues EBANDS = -3114.08603620 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.45583608 eV energy without entropy = -475.45933735 energy(sigma->0) = -475.45700317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2936928E+02 (-0.1257693E+02) number of electron 326.0000104 magnetization augmentation part 9.5048911 magnetization Broyden mixing: rms(total) = 0.24901E+01 rms(broyden)= 0.24892E+01 rms(prec ) = 0.25167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0737 1.0737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -38076.83838135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.46546506 PAW double counting = 19941.76553339 -19272.34739386 entropy T*S EENTRO = 0.00396796 eigenvalues EBANDS = -2709.35618949 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.08655501 eV energy without entropy = -446.09052297 energy(sigma->0) = -446.08787766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1567462E+00 (-0.1589469E+01) number of electron 326.0000104 magnetization augmentation part 8.9428894 magnetization Broyden mixing: rms(total) = 0.10506E+01 rms(broyden)= 0.10504E+01 rms(prec ) = 0.10755E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1979 1.1979 1.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -38146.93976542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.40022777 PAW double counting = 28382.58011874 -27713.26083038 entropy T*S EENTRO = 0.00336147 eigenvalues EBANDS = -2645.24685668 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.24330124 eV energy without entropy = -446.24666271 energy(sigma->0) = -446.24442173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.5031655E+00 (-0.1814984E+00) number of electron 326.0000105 magnetization augmentation part 9.1632671 magnetization Broyden mixing: rms(total) = 0.45011E+00 rms(broyden)= 0.45007E+00 rms(prec ) = 0.46344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 1.0405 1.0405 2.3450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -38162.55776568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.33574621 PAW double counting = 31744.50062998 -31074.95445038 entropy T*S EENTRO = 0.00320685 eigenvalues EBANDS = -2631.28794598 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74013573 eV energy without entropy = -445.74334258 energy(sigma->0) = -445.74120468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.4957659E-01 (-0.5227262E-01) number of electron 326.0000105 magnetization augmentation part 9.2223831 magnetization Broyden mixing: rms(total) = 0.84989E-01 rms(broyden)= 0.84955E-01 rms(prec ) = 0.90198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4355 2.4972 1.0947 1.0947 1.0554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -38210.49560518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49917781 PAW double counting = 34824.66187452 -34155.33285755 entropy T*S EENTRO = 0.00323116 eigenvalues EBANDS = -2587.24682317 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69055914 eV energy without entropy = -445.69379031 energy(sigma->0) = -445.69163620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.8562657E-02 (-0.1269293E-01) number of electron 326.0000105 magnetization augmentation part 9.1798288 magnetization Broyden mixing: rms(total) = 0.49967E-01 rms(broyden)= 0.49925E-01 rms(prec ) = 0.53516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 2.3873 1.7733 0.9959 1.0817 1.0817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -38221.68741743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24621782 PAW double counting = 35202.42118497 -34533.04582601 entropy T*S EENTRO = 0.00322315 eigenvalues EBANDS = -2576.85694757 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69912180 eV energy without entropy = -445.70234495 energy(sigma->0) = -445.70019618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.4395881E-02 (-0.2066693E-02) number of electron 326.0000105 magnetization augmentation part 9.1938953 magnetization Broyden mixing: rms(total) = 0.18430E-01 rms(broyden)= 0.18414E-01 rms(prec ) = 0.21940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4490 2.5300 1.9769 0.9783 1.1080 1.0504 1.0504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -38220.96819048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11777163 PAW double counting = 35053.57539866 -34384.07643441 entropy T*S EENTRO = 0.00320761 eigenvalues EBANDS = -2577.57571395 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70351768 eV energy without entropy = -445.70672529 energy(sigma->0) = -445.70458688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2279831E-02 (-0.5616349E-03) number of electron 326.0000105 magnetization augmentation part 9.1967517 magnetization Broyden mixing: rms(total) = 0.11470E-01 rms(broyden)= 0.11466E-01 rms(prec ) = 0.14459E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5113 2.7961 2.4674 0.9570 1.1236 1.1236 1.0558 1.0558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -38223.98606005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29275774 PAW double counting = 35060.70542416 -34391.20792675 entropy T*S EENTRO = 0.00320642 eigenvalues EBANDS = -2574.73364231 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70579751 eV energy without entropy = -445.70900393 energy(sigma->0) = -445.70686632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2485436E-02 (-0.3763054E-03) number of electron 326.0000105 magnetization augmentation part 9.1896340 magnetization Broyden mixing: rms(total) = 0.72734E-02 rms(broyden)= 0.72655E-02 rms(prec ) = 0.92853E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4129 2.6868 2.3066 1.0529 1.0529 1.1057 1.1057 0.9962 0.9962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -38226.36304015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40411186 PAW double counting = 35043.55568013 -34374.05432955 entropy T*S EENTRO = 0.00320182 eigenvalues EBANDS = -2572.47435032 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70828295 eV energy without entropy = -445.71148477 energy(sigma->0) = -445.70935022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.6935634E-03 (-0.6220540E-04) number of electron 326.0000105 magnetization augmentation part 9.1925985 magnetization Broyden mixing: rms(total) = 0.50672E-02 rms(broyden)= 0.50652E-02 rms(prec ) = 0.72781E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3862 2.7731 2.2601 1.4787 1.1117 1.1117 1.0027 1.0027 0.9795 0.7558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -38226.17944631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.39187175 PAW double counting = 35037.74933607 -34368.24916543 entropy T*S EENTRO = 0.00320207 eigenvalues EBANDS = -2572.64521794 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70897651 eV energy without entropy = -445.71217858 energy(sigma->0) = -445.71004387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1612955E-02 (-0.4063889E-04) number of electron 326.0000105 magnetization augmentation part 9.1927552 magnetization Broyden mixing: rms(total) = 0.29742E-02 rms(broyden)= 0.29719E-02 rms(prec ) = 0.49037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4890 3.3178 2.4085 2.2152 1.0012 1.0012 1.0739 1.0739 1.1425 0.8610 0.7947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -38226.73568237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41651064 PAW double counting = 35029.16391411 -34359.67282952 entropy T*S EENTRO = 0.00320186 eigenvalues EBANDS = -2572.10614745 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71058946 eV energy without entropy = -445.71379132 energy(sigma->0) = -445.71165675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2502223E-02 (-0.3955509E-04) number of electron 326.0000105 magnetization augmentation part 9.1933754 magnetization Broyden mixing: rms(total) = 0.27614E-02 rms(broyden)= 0.27602E-02 rms(prec ) = 0.34756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5420 3.9103 2.6088 2.3386 0.9848 0.9848 1.0589 1.0589 1.1065 1.1065 0.9020 0.9020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -38227.16158735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42753600 PAW double counting = 35016.65274113 -34347.16399462 entropy T*S EENTRO = 0.00320047 eigenvalues EBANDS = -2571.69143058 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71309169 eV energy without entropy = -445.71629216 energy(sigma->0) = -445.71415851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1125885E-02 (-0.2852895E-04) number of electron 326.0000105 magnetization augmentation part 9.1950455 magnetization Broyden mixing: rms(total) = 0.21407E-02 rms(broyden)= 0.21391E-02 rms(prec ) = 0.24961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5136 4.1312 2.5920 2.3901 1.0687 1.0687 1.1123 1.1123 1.0489 1.0489 1.0156 0.7876 0.7876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -38227.09407506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42383521 PAW double counting = 35019.17209746 -34349.68160321 entropy T*S EENTRO = 0.00320025 eigenvalues EBANDS = -2571.75811548 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71421757 eV energy without entropy = -445.71741782 energy(sigma->0) = -445.71528432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.4236035E-03 (-0.1091838E-04) number of electron 326.0000105 magnetization augmentation part 9.1948220 magnetization Broyden mixing: rms(total) = 0.17209E-02 rms(broyden)= 0.17193E-02 rms(prec ) = 0.19608E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5978 4.8907 2.6887 2.2539 1.8249 1.0218 1.0218 1.2636 1.0012 1.0012 1.0121 1.0121 0.8895 0.8895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -38227.01415066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42563242 PAW double counting = 35028.68013522 -34359.18917553 entropy T*S EENTRO = 0.00320030 eigenvalues EBANDS = -2571.84072620 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71464118 eV energy without entropy = -445.71784148 energy(sigma->0) = -445.71570794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1576 total energy-change (2. order) :-0.3178966E-03 (-0.4180822E-05) number of electron 326.0000105 magnetization augmentation part 9.1943049 magnetization Broyden mixing: rms(total) = 0.12915E-02 rms(broyden)= 0.12912E-02 rms(prec ) = 0.14334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7011 6.2897 2.9950 2.3659 2.3659 1.0453 1.0453 1.0119 1.0119 0.9459 0.9459 0.9935 0.9935 0.9029 0.9029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -38226.91460852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42571213 PAW double counting = 35034.27166364 -34364.78094637 entropy T*S EENTRO = 0.00320050 eigenvalues EBANDS = -2571.94042373 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71495907 eV energy without entropy = -445.71815957 energy(sigma->0) = -445.71602591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1370238E-03 (-0.2971891E-05) number of electron 326.0000105 magnetization augmentation part 9.1941208 magnetization Broyden mixing: rms(total) = 0.77079E-03 rms(broyden)= 0.77039E-03 rms(prec ) = 0.84901E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6770 6.5346 3.0639 2.4195 2.2957 1.0683 1.0683 0.9762 0.9762 1.0109 1.0109 1.0518 1.0518 0.9381 0.9381 0.7514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -38226.76984462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42307989 PAW double counting = 35036.07792205 -34366.58692420 entropy T*S EENTRO = 0.00320069 eigenvalues EBANDS = -2572.08297318 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71509610 eV energy without entropy = -445.71829679 energy(sigma->0) = -445.71616299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.4218707E-04 (-0.1117166E-05) number of electron 326.0000105 magnetization augmentation part 9.1941095 magnetization Broyden mixing: rms(total) = 0.41777E-03 rms(broyden)= 0.41737E-03 rms(prec ) = 0.48915E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6742 6.8087 3.0866 2.3741 2.3741 1.0850 1.0850 1.2514 1.2514 1.0274 1.0274 0.9301 0.9301 0.9242 0.9242 0.8539 0.8539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -38226.68274298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42124687 PAW double counting = 35034.08566877 -34364.59437539 entropy T*S EENTRO = 0.00320072 eigenvalues EBANDS = -2572.16857955 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71513828 eV energy without entropy = -445.71833901 energy(sigma->0) = -445.71620519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.3815262E-04 (-0.4601929E-06) number of electron 326.0000105 magnetization augmentation part 9.1941926 magnetization Broyden mixing: rms(total) = 0.31069E-03 rms(broyden)= 0.31059E-03 rms(prec ) = 0.37039E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7191 7.3017 3.1931 2.5263 2.1792 2.1792 1.0316 1.0316 0.9993 0.9993 1.0622 1.0622 1.0621 1.0621 0.9104 0.9104 0.8889 0.8257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -38226.60581291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42038095 PAW double counting = 35032.11446181 -34362.62284224 entropy T*S EENTRO = 0.00320070 eigenvalues EBANDS = -2572.24500802 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71517644 eV energy without entropy = -445.71837714 energy(sigma->0) = -445.71624334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1176 total energy-change (2. order) :-0.3866573E-04 (-0.2831508E-06) number of electron 326.0000105 magnetization augmentation part 9.1941836 magnetization Broyden mixing: rms(total) = 0.28220E-03 rms(broyden)= 0.28213E-03 rms(prec ) = 0.31282E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7421 7.4899 3.5778 2.6847 2.2925 2.2925 1.0868 1.0868 1.1601 1.1601 0.9836 0.9836 0.9648 0.9648 1.0228 0.9727 0.9727 0.8312 0.8312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -38226.51881129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42064410 PAW double counting = 35030.93361566 -34361.44241596 entropy T*S EENTRO = 0.00320066 eigenvalues EBANDS = -2572.33189153 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71521510 eV energy without entropy = -445.71841577 energy(sigma->0) = -445.71628199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.1618092E-04 (-0.2442827E-06) number of electron 326.0000105 magnetization augmentation part 9.1941127 magnetization Broyden mixing: rms(total) = 0.15251E-03 rms(broyden)= 0.15237E-03 rms(prec ) = 0.17071E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6841 7.5419 3.6785 2.7556 2.2876 2.2876 1.0809 1.0809 1.1693 1.1693 0.9568 0.9568 0.9607 0.9607 0.9917 0.9917 0.9293 0.8679 0.6656 0.6656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -38226.46847331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42079723 PAW double counting = 35031.28732806 -34361.79647403 entropy T*S EENTRO = 0.00320063 eigenvalues EBANDS = -2572.38205313 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71523128 eV energy without entropy = -445.71843191 energy(sigma->0) = -445.71629816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.5721944E-05 (-0.1375111E-06) number of electron 326.0000105 magnetization augmentation part 9.1941127 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23510.33856906 -Hartree energ DENC = -38226.44706463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42069665 PAW double counting = 35031.37325653 -34361.88224782 entropy T*S EENTRO = 0.00320062 eigenvalues EBANDS = -2572.40352162 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71523701 eV energy without entropy = -445.71843762 energy(sigma->0) = -445.71630388 -------------------------------------------------------------------------------------------------------- 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 -89.2735 2 -89.3086 3 -89.2649 4 -89.2950 5 -89.5933 6 -89.5447 7 -89.1968 8 -89.6267 9 -89.1838 10 -89.6177 11 -91.4241 12 -89.2311 13 -89.2829 14 -89.2502 15 -89.3274 16 -89.5781 17 -89.5424 18 -89.3112 19 -89.6246 20 -89.3136 21 -89.6315 22 -89.2635 23 -89.3430 24 -89.2710 25 -89.2897 26 -89.7812 27 -89.5518 28 -89.1511 29 -89.6290 30 -89.1804 31 -89.6229 32 -89.2464 33 -89.2864 34 -89.2487 35 -89.3368 36 -89.5090 37 -89.8387 38 -89.3495 39 -89.6153 40 -89.3736 41 -89.6316 42 -91.2989 43 -76.9378 44 -76.4612 45 -76.4407 46 -76.4400 47 -76.4431 48 -76.3731 49 -76.4397 50 -76.4433 51 -76.4508 52 -76.4131 53 -76.4324 54 -76.4430 55 -76.4692 56 -76.9296 57 -76.4484 58 -76.4375 59 -39.6886 60 -39.7567 61 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2.00000 86 -5.8856 2.00000 87 -5.8515 2.00000 88 -5.7427 2.00000 89 -5.6879 2.00000 90 -5.5944 2.00000 91 -5.4298 2.00000 92 -5.3426 2.00000 93 -5.3051 2.00000 94 -5.1940 2.00000 95 -5.1808 2.00000 96 -5.1168 2.00000 97 -5.0744 2.00000 98 -5.0335 2.00000 99 -4.9385 2.00000 100 -4.8032 2.00000 101 -4.7686 2.00000 102 -4.7002 2.00000 103 -4.5848 2.00000 104 -4.5132 2.00000 105 -4.4735 2.00000 106 -4.4638 2.00000 107 -4.4463 2.00000 108 -4.3511 2.00000 109 -4.2903 2.00000 110 -4.2372 2.00000 111 -4.2017 2.00000 112 -4.1744 2.00000 113 -4.1371 2.00000 114 -4.1334 2.00000 115 -4.1259 2.00000 116 -4.0567 2.00000 117 -4.0232 2.00000 118 -3.9944 2.00000 119 -3.9377 2.00000 120 -3.8661 2.00000 121 -3.8382 2.00000 122 -3.7063 2.00000 123 -3.6455 2.00000 124 -3.5902 2.00000 125 -3.5678 2.00000 126 -3.4100 2.00000 127 -3.3936 2.00000 128 -3.3654 2.00000 129 -3.2972 2.00000 130 -3.2299 2.00000 131 -3.2229 2.00000 132 -3.1826 2.00000 133 -3.1069 2.00000 134 -3.0716 2.00000 135 -3.0112 2.00000 136 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-.167E+02 -.158E-03 -.124E-02 0.397E-03 0.367E+02 -.811E+03 -.521E+02 -.382E+02 0.864E+03 0.595E+02 0.139E+01 -.528E+02 -.732E+01 0.134E-03 -.558E-03 -.819E-04 -.234E+03 -.822E+03 0.312E+03 0.264E+03 0.833E+03 -.341E+03 -.296E+02 -.110E+02 0.288E+02 0.782E-04 -.144E-02 0.966E-04 ----------------------------------------------------------------------------------------------- -.626E+02 0.400E+02 0.198E+02 0.000E+00 0.455E-12 -.114E-12 0.627E+02 -.400E+02 -.198E+02 0.281E-03 -.661E-02 0.434E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50865 7.79702 0.68766 -0.002655 0.007500 0.030053 6.51110 9.75345 4.81662 0.011816 -0.015831 0.001737 0.76160 7.79116 2.08861 -0.006754 -0.002859 -0.026496 0.75976 9.71598 3.45494 -0.015534 -0.001715 -0.018396 6.56420 13.66568 4.73544 -0.019503 -0.014872 -0.014848 0.78293 13.59927 3.32929 0.023185 -0.002165 -0.043795 6.52372 11.63269 0.68877 -0.018685 -0.024112 0.030539 6.47895 5.82114 4.79056 0.000329 -0.015152 0.006153 0.75905 11.61037 2.07811 0.030677 -0.001472 -0.049051 0.73062 5.80534 3.40490 -0.005058 -0.009845 -0.010963 2.44800 16.61604 5.65889 0.034405 0.091930 -0.142818 6.51160 7.80049 6.12768 -0.005705 -0.013405 0.018052 6.51675 9.73131 10.16418 -0.019636 -0.028912 -0.018205 0.76475 7.83256 7.51760 -0.010526 -0.044011 -0.039771 0.76669 9.81351 8.80326 0.012461 -0.077270 0.074685 6.53290 13.63809 10.26937 0.060376 0.012498 0.067935 0.82812 13.71220 8.98021 -0.029106 -0.179599 -0.022492 6.52134 11.73460 6.11427 -0.007983 0.018272 0.059375 6.47971 5.80429 10.21345 0.001309 0.013647 0.011482 0.76400 11.80756 7.51677 0.001618 -0.030934 -0.040162 0.73398 5.83410 8.83205 0.000472 -0.019436 0.008296 2.67640 7.79059 0.68757 0.008345 0.009778 0.034080 2.67842 9.76084 4.80866 0.006404 0.025139 -0.038361 4.59166 7.80111 2.09074 0.013098 -0.012906 -0.034509 4.59989 9.72959 3.45586 0.026139 -0.033039 -0.004040 2.71023 13.62773 4.66444 -0.030213 -0.139454 -0.053574 4.66187 13.62787 3.34987 -0.067087 0.049509 0.018516 2.70010 11.59316 0.75195 0.011785 0.009303 -0.016690 2.64580 5.82470 4.78865 0.004851 -0.032634 -0.008908 4.63150 11.62580 2.08499 -0.027887 0.033400 0.049931 4.56246 5.81095 3.40548 0.010623 0.002361 -0.011078 2.67379 7.80639 6.11945 0.010087 -0.025497 0.038843 2.67721 9.72694 10.17406 0.021544 0.000718 -0.011269 4.58934 7.81114 7.50889 0.019715 -0.002065 -0.020058 4.59418 9.77965 8.81300 0.003648 -0.013360 0.040500 2.72539 13.57492 10.33827 -0.056561 0.024545 0.024166 4.60196 13.65830 8.93279 -0.026770 0.022259 0.003475 2.67358 11.73409 6.12023 0.007385 0.140604 0.014936 2.64821 5.80154 10.21498 0.005776 -0.011017 0.012090 4.59835 11.75611 7.49541 0.006537 0.011931 -0.054036 4.56266 5.82051 8.83131 0.007332 -0.008487 -0.000627 4.59371 16.68301 8.00297 0.137226 0.374294 0.082615 2.65020 15.03775 5.56994 0.057041 -0.238303 0.002137 0.84271 14.94332 2.30230 0.040238 -0.026112 0.040246 2.56547 4.52052 5.86024 -0.014820 -0.001022 -0.003837 0.64761 4.49255 2.34306 -0.009328 0.006925 0.012756 2.80291 14.92080 0.52185 0.043079 -0.014164 -0.029648 1.07657 15.18836 8.25569 -0.143943 0.163852 -0.100813 2.56416 4.49287 0.44364 -0.011134 -0.002626 -0.013519 0.65017 4.54462 7.74281 -0.011184 0.009262 0.009468 6.57939 14.97511 5.78298 0.042568 0.056372 -0.016967 4.70282 14.96706 2.31964 0.047971 -0.035124 0.036641 6.39583 4.51655 5.86211 -0.009285 0.001414 -0.011578 4.48147 4.49957 2.34150 -0.011201 0.013841 0.015494 6.58874 14.96229 0.48103 0.009168 0.018291 -0.034405 4.53164 15.09181 8.05030 -0.058546 -0.461806 0.149871 6.39651 4.49410 0.44106 -0.003521 0.017091 -0.018962 4.48159 4.52758 7.74588 -0.010270 0.009279 0.015531 0.08752 15.02713 1.63734 -0.044316 0.008715 0.009890 7.15429 4.44001 6.51672 0.011801 0.006813 0.005323 1.40429 4.40578 1.68918 0.012768 0.012881 -0.001761 2.02277 15.04269 1.14791 -0.012412 -0.033570 0.022340 0.32113 15.66929 7.86389 0.066842 -0.087713 0.055876 7.15326 4.40815 1.09515 0.009823 0.010049 0.003545 1.41074 4.45511 7.09202 0.011697 0.015513 -0.003032 7.12588 15.75493 5.56559 -0.132240 -0.052847 -0.011490 3.93467 15.03948 1.66151 -0.003919 -0.020429 0.032709 3.32473 4.43469 6.51220 0.012550 0.014960 0.007612 5.23831 4.41412 1.68743 0.008272 0.009840 -0.000406 5.82960 15.05050 1.14320 -0.001982 -0.022029 0.009622 3.32126 4.40978 1.09771 0.009468 0.007978 0.003032 5.24108 4.44457 7.09286 0.013080 0.006570 -0.002908 3.28572 19.16567 7.12196 0.090779 -0.526363 -0.145052 3.69386 17.37069 6.64905 -0.297453 0.148679 -0.023237 6.08838 17.18726 7.78012 0.094948 -0.040620 0.272226 2.47937 17.28846 4.22608 0.025820 0.118482 -0.109648 4.02393 17.33421 9.33660 -0.026669 -0.055564 -0.097709 0.98673 16.93761 6.22944 0.009638 0.235276 0.055110 3.25814 20.09873 7.25322 -0.075872 0.524280 0.100454 4.71159 17.63102 5.62936 0.133065 0.114293 -0.182227 ----------------------------------------------------------------------------------- total drift: 0.043467 -0.002863 0.035423 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7152370055 eV energy without entropy= -445.7184376212 energy(sigma->0) = -445.71630388 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.723 0.925 0.057 1.705 2 0.722 0.933 0.062 1.717 3 0.723 0.927 0.057 1.708 4 0.722 0.936 0.063 1.720 5 0.705 0.925 0.155 1.786 6 0.708 0.934 0.150 1.791 7 0.724 0.944 0.060 1.728 8 0.706 0.915 0.147 1.769 9 0.723 0.947 0.061 1.731 10 0.706 0.917 0.148 1.771 11 0.631 0.964 0.497 2.091 12 0.724 0.930 0.058 1.712 13 0.722 0.935 0.063 1.719 14 0.724 0.927 0.057 1.708 15 0.722 0.927 0.061 1.711 16 0.708 0.929 0.150 1.787 17 0.707 0.929 0.160 1.796 18 0.723 0.929 0.057 1.709 19 0.706 0.916 0.147 1.770 20 0.724 0.922 0.056 1.702 21 0.706 0.915 0.147 1.768 22 0.723 0.927 0.057 1.707 23 0.722 0.931 0.062 1.714 24 0.723 0.925 0.057 1.705 25 0.722 0.935 0.063 1.720 26 0.707 0.913 0.153 1.773 27 0.708 0.926 0.149 1.783 28 0.723 0.950 0.061 1.734 29 0.706 0.916 0.148 1.770 30 0.723 0.945 0.060 1.728 31 0.706 0.916 0.147 1.769 32 0.724 0.930 0.058 1.712 33 0.722 0.934 0.062 1.718 34 0.724 0.928 0.057 1.709 35 0.722 0.927 0.061 1.711 36 0.708 0.936 0.150 1.794 37 0.706 0.910 0.150 1.766 38 0.722 0.926 0.057 1.705 39 0.706 0.918 0.148 1.772 40 0.722 0.925 0.057 1.704 41 0.706 0.915 0.147 1.769 42 0.629 0.964 0.497 2.090 43 1.236 2.981 0.005 4.223 44 1.247 2.932 0.009 4.188 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.246 2.936 0.009 4.191 48 1.247 2.937 0.010 4.195 49 1.247 2.931 0.009 4.187 50 1.246 2.932 0.009 4.188 51 1.246 2.935 0.010 4.192 52 1.247 2.932 0.009 4.188 53 1.247 2.931 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.236 2.976 0.005 4.218 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.187 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.150 0.006 0.000 0.156 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.150 0.006 0.000 0.156 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 0.144 0.007 0.001 0.152 74 0.997 2.051 0.019 3.067 75 1.474 3.753 0.006 5.232 76 1.475 3.751 0.006 5.232 77 1.476 3.746 0.006 5.227 78 1.473 3.757 0.005 5.235 79 1.472 3.752 0.008 5.232 80 1.494 3.637 0.010 5.140 -------------------------------------------------- tot 61.81 110.57 5.02 177.40 total amount of memory used by VASP MPI-rank0 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. 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): 710.976 User time (sec): 709.292 System time (sec): 1.684 Elapsed time (sec): 711.003 Maximum memory used (kb): 1575768. Average memory used (kb): N/A Minor page faults: 160643 Major page faults: 0 Voluntary context switches: 7496