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 16:45:20 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38 6 0.104 0.538 0.308- 44 1.68 26 2.36 9 2.36 5 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.37 9 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.332 0.658 0.529- 76 1.60 78 1.63 43 1.64 74 1.67 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36 17 0.100 0.542 0.823- 48 1.66 36 2.35 16 2.35 20 2.39 18 0.850 0.464 0.562- 2 2.37 20 2.38 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 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38 24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.35 2 2.36 23 2.36 26 0.355 0.540 0.434- 43 1.65 27 2.35 6 2.36 38 2.38 27 0.606 0.539 0.309- 52 1.68 26 2.35 5 2.36 30 2.37 28 0.351 0.458 0.066- 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 0.601 0.459 0.195- 25 2.34 7 2.37 28 2.37 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.350 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 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.35 37 0.597 0.540 0.823- 56 1.64 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 23 2.38 26 2.38 40 2.38 20 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 37 2.38 18 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.598 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.67 43 0.358 0.594 0.520- 11 1.64 26 1.65 44 0.112 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.129 0.599 0.753- 63 0.97 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.853 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.045- 70 1.01 16 1.68 56 0.595 0.595 0.743- 42 1.64 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.034 0.623 0.732- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.943 0.622 0.522- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.446 0.726 0.646- 74 1.07 74 0.453 0.684 0.642- 73 1.07 11 1.67 42 1.67 75 0.800 0.675 0.721- 42 1.61 76 0.362 0.679 0.392- 11 1.60 77 0.559 0.680 0.879- 42 1.60 78 0.125 0.668 0.552- 11 1.63 79 0.446 0.784 0.649- 80 0.575 0.765 0.518- 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) 0.848349340 0.307126730 0.063000760 0.848761680 0.385135430 0.444630290 0.098313190 0.307013380 0.192895270 0.098524230 0.383144330 0.317866810 0.855704440 0.541332100 0.436566690 0.104024740 0.537558840 0.307787980 0.849072280 0.458466140 0.065284220 0.844970200 0.229325170 0.442155190 0.099630560 0.458382830 0.192982350 0.094834160 0.228577620 0.313940710 0.332159600 0.657884200 0.529329660 0.848788220 0.307685440 0.564576020 0.849073560 0.383613110 0.939034650 0.098720710 0.308123410 0.693779270 0.099483170 0.386285200 0.812544220 0.849078320 0.537358120 0.948798170 0.099760880 0.541527510 0.823499540 0.850125880 0.464044660 0.562055420 0.845009370 0.228524660 0.942685010 0.099086260 0.465249590 0.693183870 0.095058050 0.229390110 0.814889880 0.348387570 0.307107640 0.063045400 0.348986410 0.385076990 0.444264520 0.598395940 0.307122150 0.192843040 0.599186330 0.383167920 0.317897640 0.354655540 0.540174830 0.434091690 0.605610140 0.538562090 0.309027330 0.350581960 0.458347130 0.066438810 0.344958720 0.229090870 0.441994080 0.600558760 0.458936120 0.194715130 0.594997300 0.228708440 0.313933050 0.348485030 0.307518240 0.564421580 0.349557750 0.383715940 0.939529580 0.598583380 0.307904630 0.693468300 0.599205720 0.385900150 0.812227300 0.348348010 0.536790890 0.950745510 0.596872880 0.539891870 0.823322090 0.349482830 0.464026370 0.562585280 0.344985850 0.228498350 0.942785360 0.599980450 0.464391250 0.692452890 0.594964470 0.229262950 0.814853750 0.597558890 0.659436640 0.742663160 0.357867180 0.593624070 0.520393160 0.111674540 0.589598060 0.211509240 0.333945610 0.177828810 0.541166170 0.083666060 0.176904930 0.215932120 0.362466170 0.588707760 0.046634390 0.128772780 0.599292430 0.753369730 0.333776270 0.176950560 0.041115010 0.083970950 0.178588020 0.714470620 0.853250890 0.594144820 0.526108330 0.614245680 0.589902120 0.211141410 0.833805720 0.178119790 0.541459240 0.583969450 0.177059300 0.215872480 0.861829350 0.589443990 0.044644520 0.594664370 0.594724220 0.742839090 0.833923300 0.176992110 0.041044900 0.583839480 0.178364880 0.714686720 0.012002640 0.593478960 0.151150180 0.933092970 0.174767070 0.601578490 0.182724190 0.173354330 0.155853430 0.262421820 0.593598550 0.106068330 0.034142830 0.623176370 0.731938590 0.932906600 0.173458830 0.101211290 0.183439800 0.175032520 0.654566580 0.943499240 0.621576130 0.521693150 0.513409330 0.593882030 0.151677530 0.433136940 0.174441820 0.601327110 0.682946630 0.173503900 0.155724740 0.762255100 0.593990610 0.104969050 0.432831710 0.173443130 0.101213840 0.683233330 0.174933980 0.654670550 0.446188250 0.726157110 0.646354210 0.453099940 0.683967110 0.641878460 0.799618990 0.674855710 0.721182230 0.362387120 0.679081090 0.392252590 0.558735240 0.680393190 0.879203540 0.124502940 0.668353030 0.551733790 0.446257550 0.784287040 0.648547830 0.574668910 0.765075870 0.518277270 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) 0.84834934 0.30712673 0.06300076 0.84876168 0.38513543 0.44463029 0.09831319 0.30701338 0.19289527 0.09852423 0.38314433 0.31786681 0.85570444 0.54133210 0.43656669 0.10402474 0.53755884 0.30778798 0.84907228 0.45846614 0.06528422 0.84497020 0.22932517 0.44215519 0.09963056 0.45838283 0.19298235 0.09483416 0.22857762 0.31394071 0.33215960 0.65788420 0.52932966 0.84878822 0.30768544 0.56457602 0.84907356 0.38361311 0.93903465 0.09872071 0.30812341 0.69377927 0.09948317 0.38628520 0.81254422 0.84907832 0.53735812 0.94879817 0.09976088 0.54152751 0.82349954 0.85012588 0.46404466 0.56205542 0.84500937 0.22852466 0.94268501 0.09908626 0.46524959 0.69318387 0.09505805 0.22939011 0.81488988 0.34838757 0.30710764 0.06304540 0.34898641 0.38507699 0.44426452 0.59839594 0.30712215 0.19284304 0.59918633 0.38316792 0.31789764 0.35465554 0.54017483 0.43409169 0.60561014 0.53856209 0.30902733 0.35058196 0.45834713 0.06643881 0.34495872 0.22909087 0.44199408 0.60055876 0.45893612 0.19471513 0.59499730 0.22870844 0.31393305 0.34848503 0.30751824 0.56442158 0.34955775 0.38371594 0.93952958 0.59858338 0.30790463 0.69346830 0.59920572 0.38590015 0.81222730 0.34834801 0.53679089 0.95074551 0.59687288 0.53989187 0.82332209 0.34948283 0.46402637 0.56258528 0.34498585 0.22849835 0.94278536 0.59998045 0.46439125 0.69245289 0.59496447 0.22926295 0.81485375 0.59755889 0.65943664 0.74266316 0.35786718 0.59362407 0.52039316 0.11167454 0.58959806 0.21150924 0.33394561 0.17782881 0.54116617 0.08366606 0.17690493 0.21593212 0.36246617 0.58870776 0.04663439 0.12877278 0.59929243 0.75336973 0.33377627 0.17695056 0.04111501 0.08397095 0.17858802 0.71447062 0.85325089 0.59414482 0.52610833 0.61424568 0.58990212 0.21114141 0.83380572 0.17811979 0.54145924 0.58396945 0.17705930 0.21587248 0.86182935 0.58944399 0.04464452 0.59466437 0.59472422 0.74283909 0.83392330 0.17699211 0.04104490 0.58383948 0.17836488 0.71468672 0.01200264 0.59347896 0.15115018 0.93309297 0.17476707 0.60157849 0.18272419 0.17335433 0.15585343 0.26242182 0.59359855 0.10606833 0.03414283 0.62317637 0.73193859 0.93290660 0.17345883 0.10121129 0.18343980 0.17503252 0.65456658 0.94349924 0.62157613 0.52169315 0.51340933 0.59388203 0.15167753 0.43313694 0.17444182 0.60132711 0.68294663 0.17350390 0.15572474 0.76225510 0.59399061 0.10496905 0.43283171 0.17344313 0.10121384 0.68323333 0.17493398 0.65467055 0.44618825 0.72615711 0.64635421 0.45309994 0.68396711 0.64187846 0.79961899 0.67485571 0.72118223 0.36238712 0.67908109 0.39225259 0.55873524 0.68039319 0.87920354 0.12450294 0.66835303 0.55173379 0.44625755 0.78428704 0.64854783 0.57466891 0.76507587 0.51827727 position of ions in cartesian coordinates (Angst): 6.50098583 7.77835299 0.68275562 6.50414563 9.75401693 4.81857406 0.75338381 7.77548226 2.09045619 0.75500103 9.70358993 3.44480527 6.55734869 13.70988503 4.73118673 0.79715199 13.61432269 3.33557836 6.50652579 11.61120515 0.70750207 6.47509114 5.80793512 4.79175075 0.76347894 11.60909523 2.09139990 0.72672365 5.78900252 3.40225710 2.54537223 16.66170683 5.73648315 6.50434901 7.79250299 6.11845712 6.50653560 9.71546235 10.17656265 0.75650667 7.80359511 7.51866633 0.76234948 9.78313623 8.80575297 6.50657207 13.60923922 10.28237246 0.76447760 13.71483402 8.92447862 6.51459963 11.75248787 6.09114072 6.47539130 5.78766124 10.21612255 0.75930792 11.78300417 7.51221383 0.72843934 5.80957980 8.83117350 2.66972879 7.77786951 0.68323939 2.67431776 9.75253686 4.81461011 4.58556793 7.77823700 2.08989016 4.59162477 9.70418738 3.44513938 2.71776087 13.68057578 4.70436451 4.64085106 13.63973120 3.34900952 2.68654462 11.60819108 0.72001466 2.64345317 5.80200119 4.79000476 4.60214183 11.62310796 2.11017849 4.55952381 5.79231569 3.40217409 2.67047563 7.78826845 6.11678341 2.67869599 9.71806664 10.18192634 4.58700430 7.79805424 7.51529627 4.59177335 9.77338438 8.80231843 2.66942564 13.59487344 10.30347629 4.57389657 13.67340948 8.92255555 2.67812187 11.75202465 6.09688295 2.64366107 5.78699491 10.21721007 4.59771019 11.76126568 7.50429201 4.55927223 5.80635932 8.83078195 4.57915353 16.70102423 8.04843376 2.74237199 15.03424192 5.63963598 0.85577317 14.93227839 2.29218063 2.55905860 4.50372801 5.86475849 0.64114138 4.48032964 2.34011253 2.77761451 14.90973047 0.50538901 0.98679869 15.17779994 8.16446364 2.55776093 4.48148527 0.44557405 0.64347779 4.52295591 7.74290387 6.53854690 15.04743054 5.70157276 4.70702607 14.93997907 2.28819436 6.38953661 4.51109743 5.86793456 4.47501629 4.48423924 2.33946619 6.60428449 14.92837638 0.48382427 4.55697253 15.06210454 8.05034036 6.39043764 4.48253758 0.44481425 4.47402032 4.51730462 7.74524580 0.09197743 15.03056684 1.63805380 7.15038474 4.42618577 6.51946251 1.40023374 4.39040643 1.68902414 2.01096465 15.03359560 1.14949007 0.26163992 15.78268938 7.93220880 7.14895657 4.39305302 1.09685306 1.40571753 4.43290861 7.09370821 7.23012903 15.74216138 5.65372431 3.93430704 15.04077507 1.64376883 3.31917168 4.41794842 6.51673824 5.23348832 4.39419447 1.68762950 5.84123706 15.04352499 1.13757689 3.31683268 4.39265540 1.09688070 5.23568533 4.43041296 7.09483496 3.41918518 18.39080020 7.00470863 3.47215015 17.32228782 6.95620376 6.12756028 17.09153068 7.81563933 2.77700874 17.19854350 4.25094330 4.28164402 17.23177401 9.52815736 0.95407848 16.92684251 5.97928253 3.41971623 19.86301043 7.02848146 4.40374532 19.37646450 5.61670553 -------------------------------------------------------------------------------------------------------- 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 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. 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 2355 Maximum index for augmentation-charges 4211 (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) : 0.2098592E+04 (-0.1159957E+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 = 22468.59483044 -Hartree energ DENC = -36651.58219875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.77260594 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01250905 eigenvalues EBANDS = -528.29351089 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2098.59158868 eV energy without entropy = 2098.57907963 energy(sigma->0) = 2098.58741899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2237562E+04 (-0.2147832E+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 = 22468.59483044 -Hartree energ DENC = -36651.58219875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.77260594 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00730701 eigenvalues EBANDS = -2765.85042729 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.97052976 eV energy without entropy = -138.97783677 energy(sigma->0) = -138.97296543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3250494E+03 (-0.3195901E+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 = 22468.59483044 -Hartree energ DENC = -36651.58219875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.77260594 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03203892 eigenvalues EBANDS = -3090.86051939 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.01996779 eV energy without entropy = -463.98792887 energy(sigma->0) = -464.00928815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1306334E+02 (-0.1301407E+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 = 22468.59483044 -Hartree energ DENC = -36651.58219875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.77260594 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03077725 eigenvalues EBANDS = -3103.92511690 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.08330363 eV energy without entropy = -477.05252638 energy(sigma->0) = -477.07304454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4657598E+00 (-0.4655422E+00) number of electron 325.9999993 magnetization augmentation part 12.3268116 magnetization Broyden mixing: rms(total) = 0.43227E+01 rms(broyden)= 0.43196E+01 rms(prec ) = 0.45244E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -36651.58219875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.77260594 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03091067 eigenvalues EBANDS = -3104.39074329 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.54906344 eV energy without entropy = -477.51815277 energy(sigma->0) = -477.53875989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2492749E+02 (-0.1472915E+02) number of electron 325.9999910 magnetization augmentation part 7.9003447 magnetization Broyden mixing: rms(total) = 0.42049E+01 rms(broyden)= 0.42028E+01 rms(prec ) = 0.46128E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5237 0.5237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37042.42050718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.86855109 PAW double counting = 19946.37804439 -19277.87190474 entropy T*S EENTRO = 0.01946873 eigenvalues EBANDS = -2709.07193242 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.62157549 eV energy without entropy = -452.64104422 energy(sigma->0) = -452.62806507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.1359022E+01 (-0.1289181E+02) number of electron 326.0000022 magnetization augmentation part 9.5996401 magnetization Broyden mixing: rms(total) = 0.21870E+01 rms(broyden)= 0.21838E+01 rms(prec ) = 0.23227E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7561 1.1566 0.3556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37076.31040454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.45675736 PAW double counting = 23436.91139640 -22766.51943806 entropy T*S EENTRO = -0.02293680 eigenvalues EBANDS = -2676.97267676 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.98059777 eV energy without entropy = -453.95766097 energy(sigma->0) = -453.97295217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.6461062E+01 (-0.9704625E+00) number of electron 326.0000019 magnetization augmentation part 9.6436318 magnetization Broyden mixing: rms(total) = 0.13670E+01 rms(broyden)= 0.13669E+01 rms(prec ) = 0.15005E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1155 0.3961 0.9535 1.9970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37124.92438259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.25857303 PAW double counting = 28976.81196835 -28307.35433827 entropy T*S EENTRO = -0.01389439 eigenvalues EBANDS = -2625.77416655 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.51953576 eV energy without entropy = -447.50564137 energy(sigma->0) = -447.51490430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.6634481E+00 (-0.1563040E+01) number of electron 325.9999953 magnetization augmentation part 8.8325382 magnetization Broyden mixing: rms(total) = 0.11956E+01 rms(broyden)= 0.11851E+01 rms(prec ) = 0.12509E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8834 1.9764 0.9669 0.3866 0.2038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37152.23479748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.57898873 PAW double counting = 34827.44274347 -34159.13886021 entropy T*S EENTRO = 0.02115357 eigenvalues EBANDS = -2603.00202037 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.85608764 eV energy without entropy = -446.87724121 energy(sigma->0) = -446.86313883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.8100703E+00 (-0.4036753E+00) number of electron 325.9999950 magnetization augmentation part 8.8197961 magnetization Broyden mixing: rms(total) = 0.10788E+01 rms(broyden)= 0.10781E+01 rms(prec ) = 0.11317E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8405 1.9180 0.9663 0.3951 0.4615 0.4615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37153.53482386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.57863241 PAW double counting = 34897.73782535 -34229.18881515 entropy T*S EENTRO = 0.03286322 eigenvalues EBANDS = -2601.14840392 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.04601731 eV energy without entropy = -446.07888053 energy(sigma->0) = -446.05697172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.5657897E+00 (-0.3639179E-01) number of electron 325.9999953 magnetization augmentation part 8.8523029 magnetization Broyden mixing: rms(total) = 0.95896E+00 rms(broyden)= 0.95864E+00 rms(prec ) = 0.10149E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9285 1.6500 1.1095 1.1095 0.9267 0.3959 0.3792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37151.91872720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.37803078 PAW double counting = 34543.75046094 -33874.90907974 entropy T*S EENTRO = 0.01400201 eigenvalues EBANDS = -2602.27161905 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48022762 eV energy without entropy = -445.49422963 energy(sigma->0) = -445.48489495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1087762E+01 (-0.2531387E+00) number of electron 326.0000013 magnetization augmentation part 9.6214742 magnetization Broyden mixing: rms(total) = 0.10123E+01 rms(broyden)= 0.10003E+01 rms(prec ) = 0.11169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9477 2.2273 1.0113 1.0113 0.8176 0.8176 0.3746 0.3746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37153.01019170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.52563603 PAW double counting = 33410.77027021 -32741.15667226 entropy T*S EENTRO = -0.00388500 eigenvalues EBANDS = -2599.99432766 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39246573 eV energy without entropy = -444.38858073 energy(sigma->0) = -444.39117073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1844494E+00 (-0.1218415E+01) number of electron 325.9999952 magnetization augmentation part 8.9328412 magnetization Broyden mixing: rms(total) = 0.59191E+00 rms(broyden)= 0.57792E+00 rms(prec ) = 0.63286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8948 2.3258 1.0707 1.0707 0.7181 0.6200 0.6200 0.3807 0.3520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37154.64494819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08328522 PAW double counting = 34636.58066332 -33967.18018051 entropy T*S EENTRO = 0.00338359 eigenvalues EBANDS = -2599.89582326 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.57691518 eV energy without entropy = -444.58029877 energy(sigma->0) = -444.57804304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.4374958E+00 (-0.2691799E-01) number of electron 325.9999961 magnetization augmentation part 9.0204857 magnetization Broyden mixing: rms(total) = 0.27531E+00 rms(broyden)= 0.27522E+00 rms(prec ) = 0.30601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9536 2.3475 1.2894 1.2894 1.0232 0.5806 0.5806 0.7279 0.3718 0.3718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37157.95245074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99922149 PAW double counting = 34502.55280127 -33833.03368236 entropy T*S EENTRO = -0.02733127 eigenvalues EBANDS = -2596.15468237 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13941934 eV energy without entropy = -444.11208806 energy(sigma->0) = -444.13030891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.9318178E-02 (-0.5827080E-01) number of electron 325.9999984 magnetization augmentation part 9.3096665 magnetization Broyden mixing: rms(total) = 0.36675E+00 rms(broyden)= 0.36173E+00 rms(prec ) = 0.39476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0113 2.3508 1.6272 1.6272 0.8998 0.8998 0.8975 0.5310 0.5310 0.3744 0.3744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37161.09812287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90480504 PAW double counting = 34532.04931713 -33862.43598249 entropy T*S EENTRO = -0.06941035 eigenvalues EBANDS = -2592.95741227 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13010116 eV energy without entropy = -444.06069081 energy(sigma->0) = -444.10696438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.5395332E-02 (-0.1147931E-01) number of electron 325.9999967 magnetization augmentation part 9.1106644 magnetization Broyden mixing: rms(total) = 0.13578E+00 rms(broyden)= 0.13125E+00 rms(prec ) = 0.14448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0558 2.4725 1.8721 1.8721 0.9355 0.9355 0.8709 0.8709 0.5179 0.5179 0.3746 0.3746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37165.19489097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14529685 PAW double counting = 34755.21268980 -34085.67576292 entropy T*S EENTRO = -0.01899747 eigenvalues EBANDS = -2589.06974576 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.12470583 eV energy without entropy = -444.10570835 energy(sigma->0) = -444.11837334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1760195E-01 (-0.1370509E-02) number of electron 325.9999980 magnetization augmentation part 9.2516482 magnetization Broyden mixing: rms(total) = 0.21299E+00 rms(broyden)= 0.21108E+00 rms(prec ) = 0.23467E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0580 2.3368 2.1618 1.4957 1.4957 0.9917 0.9917 0.6980 0.6980 0.5381 0.5381 0.3751 0.3751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37169.29467523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23007158 PAW double counting = 34804.33812799 -34134.78223402 entropy T*S EENTRO = -0.06359720 eigenvalues EBANDS = -2585.04670555 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14230778 eV energy without entropy = -444.07871058 energy(sigma->0) = -444.12110871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.2124797E-01 (-0.4734630E-03) number of electron 325.9999974 magnetization augmentation part 9.1871522 magnetization Broyden mixing: rms(total) = 0.69849E-01 rms(broyden)= 0.69071E-01 rms(prec ) = 0.76135E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0926 2.3736 2.0742 1.7665 1.7665 1.0272 1.0272 0.9753 0.5368 0.5368 0.6848 0.6848 0.3750 0.3750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37169.45398928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26688874 PAW double counting = 34792.92504413 -34123.36068795 entropy T*S EENTRO = -0.04753434 eigenvalues EBANDS = -2584.92748576 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.12105981 eV energy without entropy = -444.07352547 energy(sigma->0) = -444.10521503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1421081E-01 (-0.9208450E-03) number of electron 325.9999967 magnetization augmentation part 9.1143238 magnetization Broyden mixing: rms(total) = 0.10225E+00 rms(broyden)= 0.10055E+00 rms(prec ) = 0.11086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0983 2.8564 2.5032 1.4646 1.4646 1.0388 1.0388 1.0320 0.8143 0.6687 0.6687 0.5381 0.5381 0.3750 0.3750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37170.42269853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33892860 PAW double counting = 34843.74872939 -34174.20996006 entropy T*S EENTRO = -0.02178208 eigenvalues EBANDS = -2584.04519259 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13527062 eV energy without entropy = -444.11348854 energy(sigma->0) = -444.12800992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.3506145E-02 (-0.2404182E-03) number of electron 325.9999971 magnetization augmentation part 9.1503305 magnetization Broyden mixing: rms(total) = 0.15867E-01 rms(broyden)= 0.14971E-01 rms(prec ) = 0.16331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1048 2.6114 2.4112 1.5394 1.5394 1.2498 1.2498 0.9950 0.9004 0.9004 0.6748 0.6748 0.5378 0.5378 0.3750 0.3750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37171.43500613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34220534 PAW double counting = 34836.29561226 -34166.75094716 entropy T*S EENTRO = -0.03579304 eigenvalues EBANDS = -2583.02454040 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13176447 eV energy without entropy = -444.09597143 energy(sigma->0) = -444.11983346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3233273E-02 (-0.1157998E-03) number of electron 325.9999972 magnetization augmentation part 9.1613879 magnetization Broyden mixing: rms(total) = 0.11458E-01 rms(broyden)= 0.10979E-01 rms(prec ) = 0.12611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1022 2.8835 2.4994 1.5164 1.5164 1.2451 1.2451 0.8864 0.8864 0.9041 0.9041 0.5379 0.5379 0.6613 0.6613 0.3750 0.3750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37171.57417689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33135967 PAW double counting = 34824.63745890 -34155.09036292 entropy T*S EENTRO = -0.03940187 eigenvalues EBANDS = -2582.87657928 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13499775 eV energy without entropy = -444.09559588 energy(sigma->0) = -444.12186379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1550249E-02 (-0.1685658E-04) number of electron 325.9999971 magnetization augmentation part 9.1581758 magnetization Broyden mixing: rms(total) = 0.33873E-02 rms(broyden)= 0.33812E-02 rms(prec ) = 0.43526E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1716 3.0249 2.9006 1.7729 1.5067 1.5067 1.1844 1.1844 0.9392 0.9392 0.8977 0.8977 0.5379 0.5379 0.6685 0.6685 0.3750 0.3750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37172.00144881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33754304 PAW double counting = 34825.00285057 -34155.45849261 entropy T*S EENTRO = -0.03797156 eigenvalues EBANDS = -2582.45573327 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13654799 eV energy without entropy = -444.09857643 energy(sigma->0) = -444.12389081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1456019E-02 (-0.3224767E-04) number of electron 325.9999972 magnetization augmentation part 9.1633230 magnetization Broyden mixing: rms(total) = 0.13814E-01 rms(broyden)= 0.13772E-01 rms(prec ) = 0.15356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1914 3.7093 2.6764 2.3390 1.5063 1.5063 1.1071 1.1071 0.5379 0.5379 0.3750 0.3750 0.9140 0.9140 0.9030 0.8128 0.8128 0.6557 0.6557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37172.61347260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33962630 PAW double counting = 34819.23900743 -34149.69690091 entropy T*S EENTRO = -0.03970725 eigenvalues EBANDS = -2581.84326163 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13800401 eV energy without entropy = -444.09829676 energy(sigma->0) = -444.12476826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3572243E-03 (-0.8787808E-05) number of electron 325.9999971 magnetization augmentation part 9.1559411 magnetization Broyden mixing: rms(total) = 0.44058E-02 rms(broyden)= 0.41275E-02 rms(prec ) = 0.44740E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2392 4.3930 2.7142 2.3845 1.5606 1.5606 0.9934 0.9934 1.0402 1.0402 1.0790 0.9034 0.8647 0.8647 0.5379 0.5379 0.3750 0.3750 0.6638 0.6638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37172.94189203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34925442 PAW double counting = 34824.00021168 -34154.46165261 entropy T*S EENTRO = -0.03696430 eigenvalues EBANDS = -2581.52402306 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13836124 eV energy without entropy = -444.10139694 energy(sigma->0) = -444.12603980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4344243E-03 (-0.6590079E-05) number of electron 325.9999971 magnetization augmentation part 9.1553303 magnetization Broyden mixing: rms(total) = 0.40990E-02 rms(broyden)= 0.40820E-02 rms(prec ) = 0.44505E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2324 4.4796 2.5965 2.5965 1.6175 1.6175 1.0301 1.0301 1.1463 1.0385 1.0385 1.0112 0.5379 0.5379 0.3750 0.3750 0.7523 0.7702 0.7702 0.6638 0.6638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37173.12467141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35040049 PAW double counting = 34824.63191088 -34155.09269897 entropy T*S EENTRO = -0.03690138 eigenvalues EBANDS = -2581.34353992 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13879566 eV energy without entropy = -444.10189428 energy(sigma->0) = -444.12649520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1254819E-03 (-0.2555106E-05) number of electron 325.9999971 magnetization augmentation part 9.1525528 magnetization Broyden mixing: rms(total) = 0.10035E-01 rms(broyden)= 0.10010E-01 rms(prec ) = 0.11036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 5.6679 2.7220 2.4177 2.1035 1.3962 1.3962 1.0007 1.0007 1.0956 1.0956 0.5379 0.5379 0.3750 0.3750 1.0138 1.0138 0.6639 0.6639 0.9301 0.9301 0.7645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37173.15590236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35107564 PAW double counting = 34826.02997495 -34156.49032857 entropy T*S EENTRO = -0.03588521 eigenvalues EBANDS = -2581.31456024 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13892114 eV energy without entropy = -444.10303594 energy(sigma->0) = -444.12695941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.4697289E-04 (-0.2281946E-05) number of electron 325.9999971 magnetization augmentation part 9.1557251 magnetization Broyden mixing: rms(total) = 0.27841E-02 rms(broyden)= 0.27182E-02 rms(prec ) = 0.29783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3751 6.6592 2.7202 2.5108 2.5108 1.4996 1.4996 1.0506 1.0506 1.0230 1.0230 0.5379 0.5379 0.3750 0.3750 0.6632 0.6632 1.0658 1.0658 0.8598 0.8598 0.9567 0.7438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37173.23997452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34778180 PAW double counting = 34823.84000134 -34154.29851711 entropy T*S EENTRO = -0.03708447 eigenvalues EBANDS = -2581.22787980 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13896812 eV energy without entropy = -444.10188364 energy(sigma->0) = -444.12660663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1368 total energy-change (2. order) :-0.1010406E-03 (-0.1423221E-05) number of electron 325.9999971 magnetization augmentation part 9.1569485 magnetization Broyden mixing: rms(total) = 0.48007E-03 rms(broyden)= 0.32735E-03 rms(prec ) = 0.36979E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3483 6.8085 2.7763 2.4786 2.4786 1.5069 1.5069 1.0449 1.0449 1.2069 0.9936 0.9936 0.5379 0.5379 0.3750 0.3750 0.8245 0.8245 0.6634 0.6634 0.9070 0.9070 0.9127 0.6420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37173.24066692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34512584 PAW double counting = 34821.96468649 -34152.42199942 entropy T*S EENTRO = -0.03744783 eigenvalues EBANDS = -2581.22547196 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13906916 eV energy without entropy = -444.10162133 energy(sigma->0) = -444.12658655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2199055E-04 (-0.2123632E-06) number of electron 325.9999971 magnetization augmentation part 9.1573205 magnetization Broyden mixing: rms(total) = 0.58875E-03 rms(broyden)= 0.57419E-03 rms(prec ) = 0.63050E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 6.9142 2.7321 2.7321 2.3164 1.4815 1.4815 1.1183 1.1183 1.3817 1.1229 1.1229 0.9995 0.9995 0.5379 0.5379 0.3750 0.3750 0.6637 0.6637 0.9271 0.8350 0.8350 0.7422 0.7422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37173.24210900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34459999 PAW double counting = 34821.74160581 -34152.19871165 entropy T*S EENTRO = -0.03754368 eigenvalues EBANDS = -2581.22363727 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13909115 eV energy without entropy = -444.10154747 energy(sigma->0) = -444.12657659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1924657E-04 (-0.1439294E-06) number of electron 325.9999971 magnetization augmentation part 9.1578264 magnetization Broyden mixing: rms(total) = 0.15991E-02 rms(broyden)= 0.15932E-02 rms(prec ) = 0.17578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3850 7.2064 2.7518 2.7518 2.2803 1.5343 1.5343 1.4159 1.2863 1.2863 1.0711 1.0711 0.5379 0.5379 0.3750 0.3750 1.1052 0.9800 0.9800 0.8927 0.8927 0.6636 0.6636 0.8610 0.8610 0.7096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37173.25732736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34461752 PAW double counting = 34822.22291025 -34152.67985003 entropy T*S EENTRO = -0.03771910 eigenvalues EBANDS = -2581.20844632 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13911039 eV energy without entropy = -444.10139130 energy(sigma->0) = -444.12653736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1373941E-04 (-0.1353103E-06) number of electron 325.9999971 magnetization augmentation part 9.1573608 magnetization Broyden mixing: rms(total) = 0.61185E-03 rms(broyden)= 0.60632E-03 rms(prec ) = 0.66104E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 7.4082 2.8433 2.8433 2.2055 2.2055 1.5094 1.5094 1.0911 1.0911 1.2072 1.2072 0.5379 0.5379 0.3750 0.3750 0.9899 0.9899 0.6636 0.6636 1.0087 0.9963 0.9963 0.9096 0.9096 0.7211 0.7211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37173.26790591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34492175 PAW double counting = 34822.59498024 -34153.05215743 entropy T*S EENTRO = -0.03754561 eigenvalues EBANDS = -2581.19812183 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13912413 eV energy without entropy = -444.10157852 energy(sigma->0) = -444.12660893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1226554E-04 (-0.6801952E-07) number of electron 325.9999971 magnetization augmentation part 9.1570356 magnetization Broyden mixing: rms(total) = 0.22867E-03 rms(broyden)= 0.21199E-03 rms(prec ) = 0.23502E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 7.4994 2.9722 2.9722 2.3055 2.3055 1.5097 1.5097 1.2874 1.2874 1.1163 1.1163 0.5379 0.5379 0.3750 0.3750 1.0168 1.0168 1.0672 1.0672 0.6636 0.6636 0.9805 0.8599 0.8599 0.8370 0.8370 0.7129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37173.27717046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34515841 PAW double counting = 34822.64124632 -34153.09866516 entropy T*S EENTRO = -0.03743302 eigenvalues EBANDS = -2581.18897714 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13913640 eV energy without entropy = -444.10170338 energy(sigma->0) = -444.12665873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.6677961E-05 (-0.1333308E-06) number of electron 325.9999971 magnetization augmentation part 9.1570356 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22468.59483044 -Hartree energ DENC = -37173.28311451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34515888 PAW double counting = 34822.62983690 -34153.08732311 entropy T*S EENTRO = -0.03740752 eigenvalues EBANDS = -2581.18299835 atomic energy EATOM = 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-.168E+02 -.433E+02 -.149E-03 0.433E-02 -.209E-02 0.194E+03 -.742E+03 0.469E+02 -.232E+03 0.754E+03 -.395E+02 0.388E+02 -.118E+02 -.748E+01 0.500E-03 0.465E-02 0.525E-03 0.117E+03 -.844E+03 -.171E+03 -.121E+03 0.858E+03 0.176E+03 0.410E+01 -.132E+02 -.593E+01 0.460E-02 -.991E-04 -.615E-02 -.178E+03 -.744E+03 0.260E+03 0.184E+03 0.744E+03 -.268E+03 -.593E+01 0.389E+00 0.815E+01 -.396E-02 0.431E-02 0.640E-02 ----------------------------------------------------------------------------------------------- -.660E+02 0.119E+02 0.124E+02 -.284E-13 -.136E-11 -.227E-12 0.660E+02 -.119E+02 -.123E+02 0.101E-02 0.400E-01 -.289E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50099 7.77835 0.68276 0.002228 -0.007020 -0.000992 6.50415 9.75402 4.81857 0.007014 0.004696 0.013723 0.75338 7.77548 2.09046 0.001753 0.000113 0.008413 0.75500 9.70359 3.44481 0.007218 0.009949 -0.001427 6.55735 13.70989 4.73119 0.016265 -0.000656 0.005072 0.79715 13.61432 3.33558 -0.048591 -0.020398 -0.030320 6.50653 11.61121 0.70750 0.025850 0.041750 -0.026524 6.47509 5.80794 4.79175 0.001062 0.003748 -0.003676 0.76348 11.60910 2.09140 -0.003267 0.025269 0.012323 0.72672 5.78900 3.40226 0.002322 0.002787 0.002053 2.54537 16.66171 5.73648 -0.085448 -0.265456 -0.124998 6.50435 7.79250 6.11846 -0.001868 -0.002641 -0.005465 6.50654 9.71546 10.17656 0.003498 0.016356 0.006551 0.75651 7.80360 7.51867 0.004433 0.013287 0.006501 0.76235 9.78314 8.80575 0.004158 0.026756 -0.021491 6.50657 13.60924 10.28237 0.014789 0.006947 0.028354 0.76448 13.71483 8.92448 0.063259 0.300444 -0.123053 6.51460 11.75249 6.09114 0.001867 0.002019 0.034084 6.47539 5.78766 10.21612 -0.001960 0.001165 -0.001952 0.75931 11.78300 7.51221 0.006123 -0.036909 -0.028774 0.72844 5.80958 8.83117 0.000750 0.004313 0.001118 2.66973 7.77787 0.68324 -0.003091 -0.005407 -0.001605 2.67432 9.75254 4.81461 -0.009520 0.023726 0.031118 4.58557 7.77824 2.08989 -0.003107 -0.010000 0.004538 4.59162 9.70419 3.44514 -0.008744 0.019861 -0.005797 2.71776 13.68058 4.70436 -0.026927 0.093561 0.069500 4.64085 13.63973 3.34901 0.051442 -0.028795 -0.046665 2.68654 11.60819 0.72001 -0.008748 -0.005548 0.002738 2.64345 5.80200 4.79000 0.000422 0.011728 0.000414 4.60214 11.62311 2.11018 0.019033 0.019761 -0.023786 4.55952 5.79232 3.40217 0.001612 -0.002641 0.005198 2.67048 7.78827 6.11678 0.003024 0.018150 -0.013916 2.67870 9.71807 10.18193 -0.005084 -0.000096 -0.001776 4.58700 7.79805 7.51530 -0.002186 0.002180 0.008570 4.59177 9.77338 8.80232 -0.006398 -0.008594 -0.006662 2.66943 13.59487 10.30348 0.048693 -0.037005 0.045816 4.57390 13.67341 8.92256 0.019552 0.000017 0.023217 2.67812 11.75202 6.09688 -0.009714 -0.052447 0.031737 2.64366 5.78699 10.21721 0.001739 0.000726 -0.004778 4.59771 11.76127 7.50429 -0.014852 -0.034998 -0.023517 4.55927 5.80636 8.83078 0.001184 0.005048 -0.000531 4.57915 16.70102 8.04843 0.065808 -0.114965 0.115129 2.74237 15.03424 5.63964 -0.101031 -0.044856 0.068911 0.85577 14.93228 2.29218 0.006652 0.014521 0.017612 2.55906 4.50373 5.86476 0.002183 0.000792 -0.002913 0.64114 4.48033 2.34011 0.000620 -0.007310 0.003097 2.77761 14.90973 0.50539 0.009673 0.006641 -0.007867 0.98680 15.17780 8.16446 0.067988 -0.462155 0.187042 2.55776 4.48149 0.44557 0.001667 -0.007796 -0.002128 0.64348 4.52296 7.74290 0.002523 -0.008438 0.004090 6.53855 15.04743 5.70157 -0.035761 -0.061822 -0.006399 4.70703 14.93998 2.28819 0.006052 0.010265 0.021266 6.38954 4.51110 5.86793 0.000820 -0.006721 -0.002451 4.47502 4.48424 2.33947 0.000730 -0.009610 0.002110 6.60428 14.92838 0.48382 0.005954 0.023032 -0.007020 4.55697 15.06210 8.05034 -0.032259 -0.010217 0.016564 6.39044 4.48254 0.44481 -0.000042 -0.009467 -0.002298 4.47402 4.51730 7.74525 0.002900 -0.006966 0.004161 0.09198 15.03057 1.63805 -0.014592 -0.019315 0.004285 7.15038 4.42619 6.51946 0.002180 0.001819 0.000609 1.40023 4.39041 1.68902 0.001923 0.001046 -0.001978 2.01096 15.03360 1.14949 -0.016358 0.010015 0.018219 0.26164 15.78269 7.93221 -0.252049 0.097679 0.026449 7.14896 4.39305 1.09685 0.002482 0.000675 0.001899 1.40572 4.43291 7.09371 0.002038 -0.000529 -0.002590 7.23013 15.74216 5.65372 -0.024769 0.042442 -0.047451 3.93431 15.04078 1.64377 -0.012084 -0.002296 0.011420 3.31917 4.41795 6.51674 0.002924 0.003938 0.001060 5.23349 4.39419 1.68763 0.002871 0.001343 -0.002028 5.84124 15.04352 1.13758 -0.012677 -0.003170 -0.003283 3.31683 4.39266 1.09688 0.002445 0.000752 0.003141 5.23569 4.43041 7.09483 0.002419 0.000276 -0.001841 3.41919 18.39080 7.00471 -0.047352 -0.145561 0.027246 3.47215 17.32229 6.95620 -0.027588 -0.350540 0.128721 6.12756 17.09153 7.81564 -0.107583 0.002463 -0.055031 2.77701 17.19854 4.25094 0.023080 0.127696 0.074053 4.28164 17.23177 9.52816 0.030925 -0.040689 0.003500 0.95408 16.92684 5.97928 0.162570 -0.031494 -0.154141 3.41972 19.86301 7.02848 0.281163 0.275947 -0.396485 4.40375 19.37646 5.61671 -0.076233 0.586832 0.111989 ----------------------------------------------------------------------------------- total drift: 0.022361 0.006220 0.004688 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.1391430771 eV energy without entropy= -444.1017355557 energy(sigma->0) = -444.12667390 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.061 1.711 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.717 5 0.705 0.923 0.165 1.793 6 0.710 0.925 0.152 1.786 7 0.726 0.936 0.059 1.721 8 0.706 0.915 0.148 1.769 9 0.726 0.938 0.059 1.722 10 0.706 0.916 0.148 1.771 11 0.628 0.948 0.476 2.052 12 0.725 0.926 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.924 0.057 1.706 15 0.724 0.920 0.060 1.704 16 0.711 0.924 0.151 1.786 17 0.705 0.918 0.160 1.783 18 0.726 0.918 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.913 0.054 1.694 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.924 0.060 1.707 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.718 26 0.704 0.919 0.170 1.793 27 0.711 0.923 0.152 1.786 28 0.726 0.940 0.059 1.726 29 0.706 0.915 0.148 1.769 30 0.726 0.936 0.058 1.720 31 0.706 0.916 0.149 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.711 0.929 0.153 1.793 37 0.703 0.920 0.172 1.796 38 0.725 0.917 0.055 1.698 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.148 1.770 42 0.628 0.953 0.483 2.064 43 1.236 2.973 0.005 4.214 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.245 2.940 0.010 4.195 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.943 0.010 4.197 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.191 56 1.236 2.976 0.005 4.217 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.149 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 0.151 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.135 0.005 0.000 0.140 74 0.963 2.267 0.008 3.238 75 1.472 3.752 0.005 5.229 76 1.474 3.750 0.006 5.230 77 1.474 3.751 0.006 5.230 78 1.471 3.754 0.005 5.230 79 1.499 3.575 0.002 5.077 80 1.502 3.552 0.002 5.055 -------------------------------------------------- tot 61.82 110.37 5.00 177.19 total amount of memory used by VASP MPI-rank0 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. 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): 804.575 User time (sec): 802.443 System time (sec): 2.132 Elapsed time (sec): 804.626 Maximum memory used (kb): 1593312. Average memory used (kb): N/A Minor page faults: 195257 Major page faults: 0 Voluntary context switches: 8696