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 23:24:12 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 3 2.38 24 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 22 2.38 1 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.850 0.459 0.064- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.337 0.658 0.521- 76 1.58 78 1.62 43 1.64 74 1.70 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 15 2.36 35 2.36 1 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 0.812- 13 2.36 14 2.36 33 2.36 20 2.37 16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37 17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.41 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38 20 0.099 0.465 0.693- 15 2.37 18 2.38 38 2.38 17 2.41 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.37 38 2.39 27 0.607 0.538 0.309- 52 1.68 30 2.36 5 2.37 26 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.602 0.459 0.193- 25 2.34 7 2.36 28 2.36 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 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- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.36 37 0.599 0.540 0.824- 56 1.65 36 2.36 16 2.37 40 2.39 38 0.349 0.464 0.564- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.37 34 2.39 42 0.605 0.660 0.738- 77 1.59 75 1.60 56 1.64 74 1.71 43 0.353 0.594 0.520- 11 1.64 26 1.65 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.048- 62 1.01 36 1.68 48 0.123 0.599 0.752- 63 0.97 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.854 0.594 0.528- 66 0.98 5 1.65 52 0.614 0.590 0.212- 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 0.590 0.045- 70 1.01 16 1.68 56 0.593 0.595 0.743- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 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 0.107- 47 1.01 63 0.026 0.622 0.738- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.184 0.175 0.655- 50 1.01 66 0.937 0.623 0.517- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.433 0.174 0.601- 45 1.00 69 0.683 0.173 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 0.433 0.747 0.656- 79 0.98 74 0.472 0.686 0.627- 11 1.70 42 1.71 75 0.806 0.675 0.719- 42 1.60 76 0.365 0.679 0.385- 11 1.58 77 0.557 0.680 0.873- 42 1.59 78 0.132 0.669 0.547- 11 1.62 79 0.418 0.784 0.674- 73 0.98 80 0.585 0.741 0.523- 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) 0.848414780 0.307240000 0.063019600 0.848546160 0.385317390 0.444929490 0.098425370 0.307079970 0.193235950 0.098333130 0.383381030 0.318102150 0.856277880 0.541021660 0.436860920 0.102918190 0.537315860 0.306990740 0.850092550 0.458880550 0.064447390 0.845270780 0.229287690 0.442177200 0.099195090 0.458367890 0.192476970 0.095168850 0.228546160 0.314025430 0.336683020 0.658195720 0.521176390 0.848942080 0.307714520 0.564573110 0.849378810 0.383930180 0.938955600 0.099062910 0.308276330 0.693776070 0.099281090 0.386403100 0.812173210 0.851184080 0.537876800 0.949340260 0.101711590 0.541688470 0.824733230 0.849929710 0.464039320 0.562803070 0.845188960 0.228473480 0.942566590 0.098917340 0.465112750 0.693393790 0.095317130 0.229437100 0.814690950 0.348297880 0.306994550 0.063021440 0.348824140 0.385321580 0.444359490 0.598266280 0.307205170 0.193289990 0.599055130 0.383616660 0.317873530 0.353637670 0.539894920 0.434054550 0.606749530 0.538176450 0.308602830 0.350816610 0.458001920 0.067052890 0.345210070 0.229282230 0.442018050 0.602060090 0.458905750 0.193318570 0.595217390 0.228598240 0.314039310 0.348649740 0.307779760 0.564109720 0.349045590 0.383609300 0.939276430 0.598579780 0.307922480 0.693407200 0.599186150 0.385817620 0.812354880 0.350870780 0.536735630 0.952264330 0.598686880 0.540169350 0.823870410 0.348912600 0.463646130 0.563538230 0.345105730 0.228383450 0.942690250 0.599573340 0.464191700 0.692624260 0.595058870 0.229252820 0.814718400 0.604718400 0.659934220 0.738134430 0.353336140 0.593740080 0.519769510 0.110751080 0.589755650 0.211889390 0.334147880 0.178052080 0.541182410 0.083867790 0.176892680 0.216010760 0.362942420 0.588907990 0.047783640 0.123489070 0.598691300 0.752284090 0.333998740 0.176865510 0.041063210 0.084199340 0.178549950 0.714576410 0.854414010 0.593509960 0.527517850 0.614372050 0.590042620 0.212003550 0.834043370 0.178071140 0.541386080 0.584160090 0.176945500 0.215990510 0.861782400 0.590165820 0.044759530 0.593112290 0.595375700 0.742755580 0.834040620 0.176936700 0.040944340 0.584145340 0.178308230 0.714751350 0.011104570 0.593488700 0.151452780 0.933277370 0.174665680 0.601520480 0.182839630 0.173249660 0.155886120 0.262125670 0.593927130 0.106520270 0.025559120 0.622393770 0.737505150 0.932994210 0.173336310 0.101125090 0.183565060 0.174917560 0.654624270 0.937279330 0.622709540 0.517125480 0.513093800 0.594084780 0.152857830 0.433387580 0.174469150 0.601222840 0.683081420 0.173385710 0.155777940 0.761615760 0.594242040 0.104749150 0.432985560 0.173327850 0.101224430 0.683470140 0.174803850 0.654702800 0.432607520 0.746802170 0.655982380 0.472419410 0.685876860 0.626633270 0.805700180 0.674616510 0.719200240 0.365435330 0.678668520 0.384733380 0.557224370 0.679808360 0.873406990 0.131848760 0.668765890 0.546950060 0.417592640 0.784464250 0.673905420 0.585270420 0.740593180 0.523409570 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) 0.84841478 0.30724000 0.06301960 0.84854616 0.38531739 0.44492949 0.09842537 0.30707997 0.19323595 0.09833313 0.38338103 0.31810215 0.85627788 0.54102166 0.43686092 0.10291819 0.53731586 0.30699074 0.85009255 0.45888055 0.06444739 0.84527078 0.22928769 0.44217720 0.09919509 0.45836789 0.19247697 0.09516885 0.22854616 0.31402543 0.33668302 0.65819572 0.52117639 0.84894208 0.30771452 0.56457311 0.84937881 0.38393018 0.93895560 0.09906291 0.30827633 0.69377607 0.09928109 0.38640310 0.81217321 0.85118408 0.53787680 0.94934026 0.10171159 0.54168847 0.82473323 0.84992971 0.46403932 0.56280307 0.84518896 0.22847348 0.94256659 0.09891734 0.46511275 0.69339379 0.09531713 0.22943710 0.81469095 0.34829788 0.30699455 0.06302144 0.34882414 0.38532158 0.44435949 0.59826628 0.30720517 0.19328999 0.59905513 0.38361666 0.31787353 0.35363767 0.53989492 0.43405455 0.60674953 0.53817645 0.30860283 0.35081661 0.45800192 0.06705289 0.34521007 0.22928223 0.44201805 0.60206009 0.45890575 0.19331857 0.59521739 0.22859824 0.31403931 0.34864974 0.30777976 0.56410972 0.34904559 0.38360930 0.93927643 0.59857978 0.30792248 0.69340720 0.59918615 0.38581762 0.81235488 0.35087078 0.53673563 0.95226433 0.59868688 0.54016935 0.82387041 0.34891260 0.46364613 0.56353823 0.34510573 0.22838345 0.94269025 0.59957334 0.46419170 0.69262426 0.59505887 0.22925282 0.81471840 0.60471840 0.65993422 0.73813443 0.35333614 0.59374008 0.51976951 0.11075108 0.58975565 0.21188939 0.33414788 0.17805208 0.54118241 0.08386779 0.17689268 0.21601076 0.36294242 0.58890799 0.04778364 0.12348907 0.59869130 0.75228409 0.33399874 0.17686551 0.04106321 0.08419934 0.17854995 0.71457641 0.85441401 0.59350996 0.52751785 0.61437205 0.59004262 0.21200355 0.83404337 0.17807114 0.54138608 0.58416009 0.17694550 0.21599051 0.86178240 0.59016582 0.04475953 0.59311229 0.59537570 0.74275558 0.83404062 0.17693670 0.04094434 0.58414534 0.17830823 0.71475135 0.01110457 0.59348870 0.15145278 0.93327737 0.17466568 0.60152048 0.18283963 0.17324966 0.15588612 0.26212567 0.59392713 0.10652027 0.02555912 0.62239377 0.73750515 0.93299421 0.17333631 0.10112509 0.18356506 0.17491756 0.65462427 0.93727933 0.62270954 0.51712548 0.51309380 0.59408478 0.15285783 0.43338758 0.17446915 0.60122284 0.68308142 0.17338571 0.15577794 0.76161576 0.59424204 0.10474915 0.43298556 0.17332785 0.10122443 0.68347014 0.17480385 0.65470280 0.43260752 0.74680217 0.65598238 0.47241941 0.68587686 0.62663327 0.80570018 0.67461651 0.71920024 0.36543533 0.67866852 0.38473338 0.55722437 0.67980836 0.87340699 0.13184876 0.66876589 0.54695006 0.41759264 0.78446425 0.67390542 0.58527042 0.74059318 0.52340957 position of ions in cartesian coordinates (Angst): 6.50148730 7.78122169 0.68295979 6.50249408 9.75862528 4.82181656 0.75424345 7.77716874 2.09414823 0.75353661 9.70958464 3.44735571 6.56174302 13.70202277 4.73437537 0.78867238 13.60816893 3.32693847 6.51434422 11.62170059 0.69843312 6.47739451 5.80698589 4.79198928 0.76014189 11.60871686 2.08592297 0.72928841 5.78820576 3.40317523 2.58003565 16.66959644 5.64812404 6.50552805 7.79323948 6.11842558 6.50887476 9.72349252 10.17570597 0.75912899 7.80746799 7.51863165 0.76080092 9.78612219 8.80173224 6.52270872 13.62237541 10.28824723 0.77942609 13.71891053 8.93784844 6.51309636 11.75235263 6.09924320 6.47676752 5.78636505 10.21483920 0.75801347 11.77953853 7.51448878 0.73042470 5.81076988 8.82901764 2.66904148 7.77500537 0.68297973 2.67307427 9.75873140 4.81563933 4.58457433 7.78033958 2.09473388 4.59061937 9.71555225 3.44487809 2.70996083 13.67348672 4.70396201 4.64958232 13.62996441 3.34440911 2.68834276 11.59944823 0.72666960 2.64537929 5.80684761 4.79026453 4.61364668 11.62233881 2.09504361 4.56121038 5.78952475 3.40332565 2.67173782 7.79489176 6.11340370 2.67477126 9.71536585 10.17918288 4.58697671 7.79850631 7.51463411 4.59162339 9.77129421 8.80370105 2.68875787 13.59347391 10.31993613 4.58779743 13.68043699 8.92849784 2.67375215 11.74239462 6.10721032 2.64457972 5.78408493 10.21617934 4.59459046 11.75621183 7.50614919 4.55999563 5.80610277 8.82931513 4.63401757 16.71362604 7.99935473 2.70765017 15.03718001 5.63287732 0.84869660 14.93626954 2.29630041 2.56060862 4.50938259 5.86493448 0.64268726 4.48001939 2.34096477 2.78126406 14.91480154 0.51784373 0.94630909 15.16257560 8.15269828 2.55946574 4.47933128 0.44501268 0.64522796 4.52199174 7.74405035 6.54746000 15.03135195 5.71684810 4.70799446 14.94353740 2.29753759 6.39135775 4.50986531 5.86714171 4.47647719 4.48135712 2.34074531 6.60392471 14.94665759 0.48507066 4.54507879 15.07860405 8.04943534 6.39133668 4.48113425 0.44372446 4.47636415 4.51586989 7.74594622 0.08509543 15.03081351 1.64133315 7.15179781 4.42361794 6.51883384 1.40111837 4.38775554 1.68937841 2.00869522 15.04191728 1.15438786 0.19586209 15.76286910 7.99253506 7.14962793 4.38995005 1.09591889 1.40667741 4.42999711 7.09433342 7.18246523 15.77086635 5.60422328 3.93188910 15.04590996 1.65656005 3.32109236 4.41864059 6.51560824 5.23452123 4.39120117 1.68820604 5.83633773 15.04989275 1.13519377 3.31801164 4.38973579 1.09699547 5.23750003 4.42711727 7.09518447 3.31511469 18.91366112 7.10905161 3.62019718 17.37065453 6.79098767 6.17416105 17.08547266 7.79415999 2.80036748 17.18809467 4.16945567 4.27006607 17.21696249 9.46533864 1.01037023 16.93729868 5.92744001 3.20005416 19.86749849 7.30328825 4.48498576 18.75641100 5.67232560 -------------------------------------------------------------------------------------------------------- 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 810212. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9197. 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 2349 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 : 1704 total energy-change (2. order) : 0.2091730E+04 (-0.1161043E+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 = 22820.57687689 -Hartree energ DENC = -36999.85629526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76242736 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00268876 eigenvalues EBANDS = -538.84316526 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2091.72988539 eV energy without entropy = 2091.72719663 energy(sigma->0) = 2091.72898913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2230083E+04 (-0.2140566E+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 = 22820.57687689 -Hartree energ DENC = -36999.85629526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76242736 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00365020 eigenvalues EBANDS = -2768.92748391 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.35347182 eV energy without entropy = -138.35712202 energy(sigma->0) = -138.35468856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3261674E+03 (-0.3216029E+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 = 22820.57687689 -Hartree energ DENC = -36999.85629526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76242736 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02913962 eigenvalues EBANDS = -3095.06212014 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.52089787 eV energy without entropy = -464.49175826 energy(sigma->0) = -464.51118467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1287756E+02 (-0.1282733E+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 = 22820.57687689 -Hartree energ DENC = -36999.85629526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76242736 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02966615 eigenvalues EBANDS = -3107.93914978 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.39845405 eV energy without entropy = -477.36878790 energy(sigma->0) = -477.38856534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.4657097E+00 (-0.4654533E+00) number of electron 325.9999800 magnetization augmentation part 12.2567153 magnetization Broyden mixing: rms(total) = 0.43048E+01 rms(broyden)= 0.43015E+01 rms(prec ) = 0.45030E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -36999.85629526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76242736 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02970998 eigenvalues EBANDS = -3108.40481565 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.86416375 eV energy without entropy = -477.83445377 energy(sigma->0) = -477.85426042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2879007E+02 (-0.1490663E+02) number of electron 325.9999879 magnetization augmentation part 8.4499609 magnetization Broyden mixing: rms(total) = 0.37426E+01 rms(broyden)= 0.37406E+01 rms(prec ) = 0.40373E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6027 0.6027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37401.04287875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.44259075 PAW double counting = 19934.15140301 -19265.40406555 entropy T*S EENTRO = 0.00046900 eigenvalues EBANDS = -2698.68036555 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.07409600 eV energy without entropy = -449.07456500 energy(sigma->0) = -449.07425234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.4092366E+01 (-0.2306520E+02) number of electron 325.9999809 magnetization augmentation part 9.4391292 magnetization Broyden mixing: rms(total) = 0.20482E+01 rms(broyden)= 0.20457E+01 rms(prec ) = 0.21729E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7886 1.1664 0.4108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37426.53957360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.37146618 PAW double counting = 24075.28967296 -23405.27924370 entropy T*S EENTRO = -0.01847335 eigenvalues EBANDS = -2678.44906163 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.16646205 eV energy without entropy = -453.14798870 energy(sigma->0) = -453.16030427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.6104121E+01 (-0.9433377E+00) number of electron 325.9999812 magnetization augmentation part 9.4586405 magnetization Broyden mixing: rms(total) = 0.12480E+01 rms(broyden)= 0.12478E+01 rms(prec ) = 0.13358E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1429 0.4604 0.9864 1.9818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37472.50303027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.72072758 PAW double counting = 29350.41352639 -28680.96378743 entropy T*S EENTRO = -0.05188544 eigenvalues EBANDS = -2630.13664307 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.06234114 eV energy without entropy = -447.01045570 energy(sigma->0) = -447.04504600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.1040714E+01 (-0.2181484E+01) number of electron 325.9999845 magnetization augmentation part 8.9058669 magnetization Broyden mixing: rms(total) = 0.10846E+01 rms(broyden)= 0.10787E+01 rms(prec ) = 0.11353E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9389 1.9633 1.0137 0.3894 0.3894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37499.15423274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.07503473 PAW double counting = 34720.97218248 -34052.57735042 entropy T*S EENTRO = 0.00502827 eigenvalues EBANDS = -2606.80104092 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.02162752 eV energy without entropy = -446.02665578 energy(sigma->0) = -446.02330361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.7085688E+00 (-0.3312944E+00) number of electron 325.9999844 magnetization augmentation part 8.9864954 magnetization Broyden mixing: rms(total) = 0.87825E+00 rms(broyden)= 0.87813E+00 rms(prec ) = 0.92636E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9883 1.4929 1.1129 1.1129 0.4783 0.7444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37502.86813048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.29298787 PAW double counting = 35032.14155561 -34363.43171223 entropy T*S EENTRO = 0.00513354 eigenvalues EBANDS = -2602.91164417 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.31305877 eV energy without entropy = -445.31819230 energy(sigma->0) = -445.31476994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4932796E+00 (-0.6629935E+00) number of electron 325.9999819 magnetization augmentation part 9.4906921 magnetization Broyden mixing: rms(total) = 0.75633E+00 rms(broyden)= 0.74885E+00 rms(prec ) = 0.86365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9514 2.1314 0.7858 0.7858 0.4627 0.8183 0.7244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37508.03244845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.05574549 PAW double counting = 34255.28028442 -33586.05963199 entropy T*S EENTRO = -0.00633836 eigenvalues EBANDS = -2597.51614136 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.81977915 eV energy without entropy = -444.81344080 energy(sigma->0) = -444.81766637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.1391466E+00 (-0.6474077E+00) number of electron 325.9999836 magnetization augmentation part 9.0582238 magnetization Broyden mixing: rms(total) = 0.51000E+00 rms(broyden)= 0.50468E+00 rms(prec ) = 0.55272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9599 2.2010 1.1578 1.1578 0.6701 0.6701 0.4992 0.3632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37509.54868532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11098438 PAW double counting = 35162.64077942 -34493.53465213 entropy T*S EENTRO = 0.00700321 eigenvalues EBANDS = -2597.09310639 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.95892574 eV energy without entropy = -444.96592895 energy(sigma->0) = -444.96126014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.3746845E+00 (-0.2937197E-01) number of electron 325.9999837 magnetization augmentation part 9.0467720 magnetization Broyden mixing: rms(total) = 0.35608E+00 rms(broyden)= 0.35580E+00 rms(prec ) = 0.39408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0265 2.1650 2.1650 0.8890 0.8890 0.5550 0.5550 0.4349 0.5594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37511.12182377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44975631 PAW double counting = 35122.76705039 -34453.44874378 entropy T*S EENTRO = -0.00853062 eigenvalues EBANDS = -2595.68070083 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.58424121 eV energy without entropy = -444.57571059 energy(sigma->0) = -444.58139767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) : 0.7647180E-01 (-0.1534731E+00) number of electron 325.9999828 magnetization augmentation part 9.2515468 magnetization Broyden mixing: rms(total) = 0.24541E+00 rms(broyden)= 0.24239E+00 rms(prec ) = 0.26959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0023 2.2309 2.2309 0.8534 0.8534 0.7104 0.7104 0.4769 0.4774 0.4774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37508.11254759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29352888 PAW double counting = 34823.23790254 -34153.71865309 entropy T*S EENTRO = -0.04979567 eigenvalues EBANDS = -2598.61695557 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50776940 eV energy without entropy = -444.45797374 energy(sigma->0) = -444.49117085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.7734649E-02 (-0.1111434E-01) number of electron 325.9999831 magnetization augmentation part 9.2132176 magnetization Broyden mixing: rms(total) = 0.92487E-01 rms(broyden)= 0.92212E-01 rms(prec ) = 0.99274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0082 2.2088 2.2088 0.8663 0.8663 0.9712 0.9334 0.5882 0.4479 0.4953 0.4953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37505.98102982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28996811 PAW double counting = 34790.40126306 -34120.88099094 entropy T*S EENTRO = -0.02209893 eigenvalues EBANDS = -2600.76589733 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50003475 eV energy without entropy = -444.47793582 energy(sigma->0) = -444.49266844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2731846E-01 (-0.4117770E-02) number of electron 325.9999828 magnetization augmentation part 9.2716387 magnetization Broyden mixing: rms(total) = 0.23319E+00 rms(broyden)= 0.23285E+00 rms(prec ) = 0.26033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0612 2.2698 2.1920 1.3289 1.3289 0.9419 0.9419 0.6005 0.6005 0.4682 0.5001 0.5001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37506.77916673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34694814 PAW double counting = 34801.83025363 -34132.30857895 entropy T*S EENTRO = -0.04198402 eigenvalues EBANDS = -2600.03357638 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.52735322 eV energy without entropy = -444.48536919 energy(sigma->0) = -444.51335854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.3265865E-01 (-0.2733106E-02) number of electron 325.9999831 magnetization augmentation part 9.2217531 magnetization Broyden mixing: rms(total) = 0.93814E-01 rms(broyden)= 0.93176E-01 rms(prec ) = 0.10567E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0215 2.4863 1.6801 1.5448 1.5448 0.9646 0.9646 0.5687 0.5687 0.5710 0.4472 0.4589 0.4589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37505.83783460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.47256524 PAW double counting = 34837.15431121 -34167.64832609 entropy T*S EENTRO = -0.01447719 eigenvalues EBANDS = -2601.07968423 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.49469456 eV energy without entropy = -444.48021737 energy(sigma->0) = -444.48986883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.2513241E-02 (-0.1131084E-02) number of electron 325.9999832 magnetization augmentation part 9.1938847 magnetization Broyden mixing: rms(total) = 0.42570E-01 rms(broyden)= 0.42140E-01 rms(prec ) = 0.47828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0395 2.6764 2.0553 1.6261 1.6261 0.9009 0.9009 0.6160 0.6160 0.4603 0.5408 0.5408 0.4772 0.4772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37505.12425010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51771583 PAW double counting = 34858.61457259 -34189.12240798 entropy T*S EENTRO = -0.01020807 eigenvalues EBANDS = -2601.83138119 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.49720781 eV energy without entropy = -444.48699974 energy(sigma->0) = -444.49380512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2264 total energy-change (2. order) :-0.3020888E-02 (-0.5750765E-03) number of electron 325.9999833 magnetization augmentation part 9.1761120 magnetization Broyden mixing: rms(total) = 0.22221E-01 rms(broyden)= 0.21867E-01 rms(prec ) = 0.23956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0632 2.7806 2.2525 2.2525 0.9235 0.9235 1.0066 0.8571 0.5985 0.5985 0.6266 0.6266 0.4619 0.4884 0.4884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37503.42336031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52249590 PAW double counting = 34848.79133976 -34179.28826280 entropy T*S EENTRO = -0.00915704 eigenvalues EBANDS = -2603.55203530 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50022869 eV energy without entropy = -444.49107165 energy(sigma->0) = -444.49717635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.4826115E-02 (-0.6742744E-03) number of electron 325.9999834 magnetization augmentation part 9.1668604 magnetization Broyden mixing: rms(total) = 0.65377E-01 rms(broyden)= 0.65043E-01 rms(prec ) = 0.70785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0187 2.7393 2.2686 2.2686 0.9553 0.9553 0.9190 0.9190 0.5818 0.5818 0.5886 0.5886 0.4960 0.4960 0.4878 0.4345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37502.44059470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51162210 PAW double counting = 34846.81201815 -34177.31489533 entropy T*S EENTRO = 0.00527539 eigenvalues EBANDS = -2604.53723152 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50505481 eV energy without entropy = -444.51033020 energy(sigma->0) = -444.50681327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.1849669E-02 (-0.2438138E-03) number of electron 325.9999833 magnetization augmentation part 9.1745809 magnetization Broyden mixing: rms(total) = 0.30800E-01 rms(broyden)= 0.30724E-01 rms(prec ) = 0.34478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0701 2.5930 2.4599 2.4599 1.3230 1.3230 0.8889 0.8889 0.7409 0.7409 0.6327 0.6327 0.4608 0.4847 0.4847 0.5037 0.5037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37501.37558204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48537609 PAW double counting = 34811.39661543 -34141.88861100 entropy T*S EENTRO = -0.00242854 eigenvalues EBANDS = -2605.57732618 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50320514 eV energy without entropy = -444.50077660 energy(sigma->0) = -444.50239563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1889124E-02 (-0.2365236E-03) number of electron 325.9999833 magnetization augmentation part 9.1857762 magnetization Broyden mixing: rms(total) = 0.84088E-02 rms(broyden)= 0.80566E-02 rms(prec ) = 0.98047E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0947 2.8476 2.5421 2.5421 1.4450 1.4450 0.8589 0.8589 0.8397 0.8397 0.6441 0.6441 0.6360 0.4604 0.4841 0.4841 0.5195 0.5195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37500.46625200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45984632 PAW double counting = 34796.89269048 -34127.38174279 entropy T*S EENTRO = -0.00629677 eigenvalues EBANDS = -2606.46209061 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50509426 eV energy without entropy = -444.49879749 energy(sigma->0) = -444.50299534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.2189368E-02 (-0.6244416E-04) number of electron 325.9999832 magnetization augmentation part 9.1840640 magnetization Broyden mixing: rms(total) = 0.22625E-01 rms(broyden)= 0.22462E-01 rms(prec ) = 0.23841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1350 3.3453 2.5591 2.5591 1.4913 1.4913 1.0244 1.0244 0.9048 0.9048 0.5284 0.5284 0.8295 0.4835 0.4835 0.6247 0.6247 0.5612 0.4607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37499.66598410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46182829 PAW double counting = 34796.80889735 -34127.30035394 entropy T*S EENTRO = -0.01240683 eigenvalues EBANDS = -2607.25801550 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50728363 eV energy without entropy = -444.49487680 energy(sigma->0) = -444.50314802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.6944857E-03 (-0.5583498E-04) number of electron 325.9999832 magnetization augmentation part 9.1886042 magnetization Broyden mixing: rms(total) = 0.16972E-01 rms(broyden)= 0.16959E-01 rms(prec ) = 0.18018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1556 3.3316 3.0133 2.5749 1.2927 1.2927 1.3597 1.3597 0.8965 0.8965 0.8095 0.8095 0.5286 0.5286 0.6110 0.6110 0.6126 0.4606 0.4837 0.4837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37499.23003683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45588394 PAW double counting = 34796.88262702 -34127.37202106 entropy T*S EENTRO = -0.01053130 eigenvalues EBANDS = -2607.69265098 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50797812 eV energy without entropy = -444.49744681 energy(sigma->0) = -444.50446768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.6207411E-03 (-0.2235436E-04) number of electron 325.9999832 magnetization augmentation part 9.1890552 magnetization Broyden mixing: rms(total) = 0.72933E-02 rms(broyden)= 0.71984E-02 rms(prec ) = 0.77044E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1377 3.7068 2.5878 2.5878 1.3699 1.3699 1.3590 1.3590 0.8727 0.8727 0.8297 0.8297 0.5294 0.5294 0.4836 0.4836 0.6414 0.6414 0.6830 0.4607 0.5559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37498.98426619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45547508 PAW double counting = 34803.86418018 -34134.35411679 entropy T*S EENTRO = -0.00775974 eigenvalues EBANDS = -2607.94086250 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50859886 eV energy without entropy = -444.50083912 energy(sigma->0) = -444.50601228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4764935E-03 (-0.9857776E-05) number of electron 325.9999832 magnetization augmentation part 9.1879561 magnetization Broyden mixing: rms(total) = 0.14923E-01 rms(broyden)= 0.14898E-01 rms(prec ) = 0.15841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2375 3.6951 2.9149 2.9149 2.5991 1.5061 1.5061 1.1037 1.1037 0.9124 0.9124 0.8496 0.8496 0.5298 0.5298 0.7588 0.6218 0.6218 0.6309 0.4606 0.4837 0.4837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37498.92176944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46127481 PAW double counting = 34808.55004813 -34139.04061444 entropy T*S EENTRO = -0.01060989 eigenvalues EBANDS = -2608.00615562 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50907535 eV energy without entropy = -444.49846547 energy(sigma->0) = -444.50553872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.6003869E-03 (-0.3846062E-04) number of electron 325.9999833 magnetization augmentation part 9.1867636 magnetization Broyden mixing: rms(total) = 0.50676E-02 rms(broyden)= 0.48019E-02 rms(prec ) = 0.52353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2787 5.8216 2.6787 2.4878 2.4878 1.3915 1.3915 1.2497 1.2497 0.9619 0.9619 0.8416 0.8416 0.5296 0.5296 0.7075 0.7075 0.6186 0.6186 0.6269 0.4606 0.4837 0.4837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37498.78211670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46945239 PAW double counting = 34826.59796073 -34157.09063249 entropy T*S EENTRO = -0.00608269 eigenvalues EBANDS = -2608.15700808 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50967574 eV energy without entropy = -444.50359305 energy(sigma->0) = -444.50764818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.2252330E-03 (-0.8880599E-05) number of electron 325.9999833 magnetization augmentation part 9.1861733 magnetization Broyden mixing: rms(total) = 0.26959E-02 rms(broyden)= 0.26896E-02 rms(prec ) = 0.28620E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2753 6.1005 2.7223 2.4947 2.4947 1.4912 1.4912 1.3469 1.3469 0.8713 0.8713 0.8935 0.8935 0.5297 0.5297 0.4837 0.4837 0.4606 0.6503 0.6503 0.6216 0.6216 0.6415 0.6415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37498.54007341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46691829 PAW double counting = 34824.05387273 -34154.54658168 entropy T*S EENTRO = -0.00675242 eigenvalues EBANDS = -2608.39603557 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50990097 eV energy without entropy = -444.50314855 energy(sigma->0) = -444.50765016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1304 total energy-change (2. order) :-0.5050836E-04 (-0.1673526E-05) number of electron 325.9999833 magnetization augmentation part 9.1861415 magnetization Broyden mixing: rms(total) = 0.13078E-02 rms(broyden)= 0.13008E-02 rms(prec ) = 0.14184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2966 6.3694 2.8143 2.5326 2.5326 1.6112 1.6112 1.2465 1.2465 0.8616 0.8616 0.5297 0.5297 0.8323 0.8323 0.8606 0.8606 0.8408 0.8408 0.4837 0.4837 0.6217 0.6217 0.6331 0.4606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37498.47188442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46576839 PAW double counting = 34821.98623133 -34152.47890416 entropy T*S EENTRO = -0.00711018 eigenvalues EBANDS = -2608.46280354 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50995148 eV energy without entropy = -444.50284130 energy(sigma->0) = -444.50758142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1264 total energy-change (2. order) :-0.6456624E-04 (-0.1397886E-05) number of electron 325.9999833 magnetization augmentation part 9.1864417 magnetization Broyden mixing: rms(total) = 0.10004E-02 rms(broyden)= 0.99862E-03 rms(prec ) = 0.11364E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 6.7888 2.9380 2.5115 2.5115 1.5569 1.5569 1.5210 1.5210 0.9438 0.9438 0.9225 0.9225 0.8894 0.8894 0.5297 0.5297 0.7378 0.7378 0.4837 0.4837 0.7226 0.6208 0.6208 0.4606 0.6390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37498.40385282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46498725 PAW double counting = 34820.91819857 -34151.41067911 entropy T*S EENTRO = -0.00706955 eigenvalues EBANDS = -2608.53035150 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51001605 eV energy without entropy = -444.50294650 energy(sigma->0) = -444.50765953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.3409585E-04 (-0.1061555E-05) number of electron 325.9999833 magnetization augmentation part 9.1859990 magnetization Broyden mixing: rms(total) = 0.67537E-03 rms(broyden)= 0.66620E-03 rms(prec ) = 0.71408E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 7.0720 3.1617 2.4059 2.4059 1.9836 1.9836 1.5415 1.5415 1.1161 0.9628 0.9628 0.8689 0.8689 0.5297 0.5297 0.8090 0.8090 0.7917 0.7917 0.4837 0.4837 0.4606 0.6212 0.6212 0.6394 0.7089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37498.33544370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46477116 PAW double counting = 34820.22059295 -34150.71320618 entropy T*S EENTRO = -0.00725547 eigenvalues EBANDS = -2608.59826000 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51005014 eV energy without entropy = -444.50279467 energy(sigma->0) = -444.50763165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2651431E-04 (-0.4339672E-06) number of electron 325.9999833 magnetization augmentation part 9.1859295 magnetization Broyden mixing: rms(total) = 0.78315E-03 rms(broyden)= 0.78211E-03 rms(prec ) = 0.83482E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 7.2770 3.5521 2.4989 2.4989 2.4479 1.5639 1.5639 1.3425 1.3425 0.9660 0.9660 0.9625 0.9625 0.9248 0.9248 0.5297 0.5297 0.8773 0.7174 0.7174 0.4837 0.4837 0.4606 0.6209 0.6209 0.7327 0.6368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37498.29313869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46475488 PAW double counting = 34819.63658762 -34150.12930332 entropy T*S EENTRO = -0.00722063 eigenvalues EBANDS = -2608.64050761 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51007666 eV energy without entropy = -444.50285603 energy(sigma->0) = -444.50766978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8100818E-05 (-0.1562253E-06) number of electron 325.9999833 magnetization augmentation part 9.1859295 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22820.57687689 -Hartree energ DENC = -37498.27473063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46440455 PAW double counting = 34819.38444764 -34149.87731982 entropy T*S EENTRO = -0.00710653 eigenvalues EBANDS = -2608.65853107 atomic energy EATOM = 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0.112E+02 -.165E+02 -.444E+02 -.678E-03 0.228E-02 -.467E-02 0.197E+03 -.745E+03 0.394E+02 -.238E+03 0.757E+03 -.311E+02 0.407E+02 -.113E+02 -.821E+01 0.281E-02 0.314E-02 0.905E-03 0.904E+02 -.861E+03 -.123E+03 -.948E+02 0.908E+03 0.131E+03 0.384E+01 -.462E+02 -.711E+01 0.101E-02 -.338E-02 -.194E-02 -.180E+03 -.841E+03 0.231E+03 0.185E+03 0.850E+03 -.236E+03 -.430E+01 -.109E+02 0.517E+01 -.318E-02 -.339E-02 0.464E-02 ----------------------------------------------------------------------------------------------- -.733E+02 0.468E+02 0.196E+02 0.142E-12 -.136E-11 -.284E-13 0.733E+02 -.468E+02 -.196E+02 0.293E-02 0.406E-01 0.527E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50149 7.78122 0.68296 -0.003651 0.004369 0.015666 6.50249 9.75863 4.82182 0.002598 -0.016012 0.000238 0.75424 7.77717 2.09415 -0.007840 0.006474 -0.010098 0.75354 9.70958 3.44736 -0.013609 -0.023829 -0.011373 6.56174 13.70202 4.73438 -0.033660 -0.030966 -0.049426 0.78867 13.60817 3.32694 0.052657 0.023362 0.070578 6.51434 11.62170 0.69843 -0.012791 -0.015939 -0.007493 6.47739 5.80699 4.79199 0.000872 -0.000833 -0.003506 0.76014 11.60872 2.08592 0.034766 0.013598 0.027079 0.72929 5.78821 3.40318 -0.001520 0.004849 0.001509 2.58004 16.66960 5.64812 0.037488 -0.012595 -0.286307 6.50553 7.79324 6.11843 -0.002022 0.004001 -0.004151 6.50887 9.72349 10.17571 -0.009239 -0.055443 0.002654 0.75913 7.80747 7.51863 -0.007858 -0.018262 -0.019652 0.76080 9.78612 8.80173 0.005782 -0.008393 0.013022 6.52271 13.62238 10.28825 -0.009778 0.041933 -0.063419 0.77943 13.71891 8.93785 0.037533 -0.087957 -0.004897 6.51310 11.75235 6.09924 0.003411 -0.002019 0.021297 6.47677 5.78637 10.21484 -0.000291 0.020409 0.007083 0.75801 11.77954 7.51449 0.000639 0.060019 0.036089 0.73042 5.81077 8.82902 -0.002702 -0.011005 0.015991 2.66904 7.77501 0.68298 0.006659 0.012315 0.017119 2.67307 9.75873 4.81564 -0.000300 0.006527 -0.016329 4.58457 7.78034 2.09473 0.010048 0.005904 -0.015494 4.59062 9.71555 3.44488 0.012894 -0.037649 -0.005030 2.70996 13.67349 4.70396 0.033387 -0.039854 -0.020573 4.64958 13.62996 3.34441 -0.066508 0.040328 0.056650 2.68834 11.59945 0.72667 0.005604 0.025257 -0.050142 2.64538 5.80685 4.79026 0.003440 -0.010166 -0.008984 4.61365 11.62234 2.09504 -0.038474 0.020150 0.057686 4.56121 5.78952 3.40333 0.010634 0.012831 -0.002428 2.67174 7.79489 6.11340 0.001704 -0.011757 0.012155 2.67477 9.71537 10.17918 0.012432 -0.005273 0.015339 4.58698 7.79851 7.51463 0.008472 -0.000998 -0.005669 4.59162 9.77129 8.80370 -0.003856 -0.001965 0.014147 2.68876 13.59347 10.31994 -0.018181 0.038109 -0.053438 4.58780 13.68044 8.92850 -0.058188 0.021522 -0.021842 2.67375 11.74239 6.10721 0.003793 0.082315 -0.011771 2.64458 5.78408 10.21618 0.003746 0.002787 0.003691 4.59459 11.75621 7.50615 0.008370 0.063590 0.013327 4.56000 5.80610 8.82932 0.005667 -0.010235 0.010467 4.63402 16.71363 7.99935 0.149162 0.017794 -0.110237 2.70765 15.03718 5.63288 0.038040 -0.099998 -0.013263 0.84870 14.93627 2.29630 0.003978 -0.018360 0.018743 2.56061 4.50938 5.86493 -0.000412 -0.001084 0.008227 0.64269 4.48002 2.34096 0.004928 0.003866 0.000736 2.78126 14.91480 0.51784 0.019540 -0.018929 -0.018687 0.94631 15.16258 8.15270 0.106351 -0.033744 0.017156 2.55947 4.47933 0.44501 0.002227 -0.001675 -0.000870 0.64523 4.52199 7.74405 -0.000709 0.001234 -0.006030 6.54746 15.03135 5.71685 -0.004911 0.040525 -0.000418 4.70799 14.94354 2.29754 0.026738 -0.026128 0.011443 6.39136 4.50987 5.86714 0.002793 0.002021 0.004336 4.47648 4.48136 2.34075 0.003492 0.011882 0.001586 6.60392 14.94666 0.48507 -0.001511 -0.016718 -0.008520 4.54508 15.07860 8.04944 -0.051321 -0.010397 -0.077136 6.39134 4.48113 0.44372 0.006051 0.014388 -0.005401 4.47636 4.51587 7.74595 0.000106 0.001423 -0.004404 0.08510 15.03081 1.64133 -0.016535 0.025392 -0.006605 7.15180 4.42362 6.51883 0.002641 -0.001113 -0.000615 1.40112 4.38776 1.68938 0.001742 0.001144 0.003479 2.00870 15.04192 1.15439 -0.002819 -0.003386 0.011889 0.19586 15.76287 7.99254 -0.143672 0.075260 -0.019084 7.14963 4.38995 1.09592 -0.001294 0.002601 -0.005448 1.40668 4.43000 7.09433 0.003548 0.003081 0.000936 7.18247 15.77087 5.60422 -0.039194 -0.029011 -0.014348 3.93189 15.04591 1.65656 -0.001491 -0.001535 0.018600 3.32109 4.41864 6.51561 0.002364 0.005898 -0.000680 5.23452 4.39120 1.68821 -0.002197 -0.000300 0.005147 5.83634 15.04989 1.13519 -0.010428 0.027354 0.029670 3.31801 4.38974 1.09700 -0.000848 -0.000466 -0.004482 5.23750 4.42712 7.09518 0.001717 0.000201 0.003343 3.31511 18.91366 7.10905 -0.181007 1.198350 0.210130 3.62020 17.37065 6.79099 0.374022 0.175271 -0.440114 6.17416 17.08547 7.79416 0.179682 0.039692 -0.038575 2.80037 17.18809 4.16946 0.020002 0.029211 -0.243420 4.27007 17.21696 9.46534 -0.116047 0.132985 -0.033985 1.01037 16.93730 5.92744 0.086327 0.141152 0.091532 3.20005 19.86750 7.30329 -0.581850 -0.064336 0.691833 4.48499 18.75641 5.67233 0.108663 -1.733045 0.183770 ----------------------------------------------------------------------------------- total drift: -0.004989 0.037782 -0.017000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.5100847573 eV energy without entropy= -444.5029782284 energy(sigma->0) = -444.50771591 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.922 0.056 1.703 2 0.723 0.926 0.061 1.710 3 0.724 0.924 0.057 1.705 4 0.723 0.931 0.062 1.717 5 0.705 0.924 0.165 1.794 6 0.710 0.926 0.152 1.788 7 0.726 0.940 0.060 1.726 8 0.706 0.915 0.148 1.769 9 0.725 0.941 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.626 0.951 0.484 2.062 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.924 0.057 1.706 15 0.724 0.923 0.060 1.707 16 0.710 0.927 0.152 1.789 17 0.705 0.923 0.165 1.793 18 0.725 0.921 0.056 1.702 19 0.706 0.916 0.148 1.771 20 0.726 0.915 0.055 1.696 21 0.706 0.915 0.149 1.770 22 0.724 0.924 0.057 1.705 23 0.723 0.926 0.061 1.710 24 0.724 0.923 0.056 1.704 25 0.723 0.931 0.062 1.717 26 0.704 0.913 0.166 1.783 27 0.711 0.920 0.151 1.782 28 0.725 0.942 0.060 1.727 29 0.706 0.915 0.148 1.770 30 0.726 0.939 0.059 1.724 31 0.706 0.916 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.708 36 0.710 0.928 0.152 1.790 37 0.704 0.913 0.165 1.782 38 0.725 0.920 0.056 1.700 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.624 0.950 0.485 2.059 43 1.237 2.970 0.005 4.213 44 1.247 2.935 0.009 4.191 45 1.247 2.933 0.009 4.189 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.193 48 1.245 2.945 0.010 4.200 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.944 0.010 4.197 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.248 2.934 0.009 4.191 56 1.236 2.969 0.005 4.210 57 1.247 2.931 0.009 4.188 58 1.247 2.932 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 0.148 0.006 0.000 0.154 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 0.134 0.007 0.000 0.141 74 0.999 2.069 0.007 3.076 75 1.473 3.755 0.005 5.233 76 1.475 3.752 0.006 5.233 77 1.475 3.749 0.006 5.230 78 1.472 3.755 0.005 5.232 79 1.470 3.752 0.007 5.229 80 1.499 3.570 0.001 5.071 -------------------------------------------------- tot 61.82 110.37 5.01 177.20 total amount of memory used by VASP MPI-rank0 810212. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9197. 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): 802.671 System time (sec): 1.904 Elapsed time (sec): 804.587 Maximum memory used (kb): 1591260. Average memory used (kb): N/A Minor page faults: 179660 Major page faults: 0 Voluntary context switches: 8553