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 08:41:48 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.859 0.543 0.439- 51 1.64 6 2.37 27 2.37 18 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.36 5 2.37 7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.347 0.656 0.520- 76 1.57 43 1.66 78 1.69 74 1.71 80 1.89 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38 16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.38 37 2.39 17 0.103 0.542 0.821- 48 1.56 16 2.38 36 2.39 20 2.39 18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.39 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.351 0.539 0.435- 43 1.64 6 2.36 27 2.37 38 2.37 27 0.606 0.542 0.313- 52 1.68 26 2.37 5 2.37 30 2.39 28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.39 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.353 0.537 0.953- 47 1.67 28 2.35 37 2.38 17 2.39 37 0.600 0.541 0.820- 56 1.64 36 2.38 40 2.38 16 2.39 38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.596 0.661 0.742- 75 1.59 77 1.59 56 1.64 74 1.69 43 0.329 0.590 0.528- 26 1.64 11 1.66 44 0.113 0.590 0.209- 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 0.047- 62 1.01 36 1.67 48 0.111 0.600 0.774- 63 0.97 17 1.56 49 0.334 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.867 0.592 0.535- 66 0.98 5 1.64 52 0.617 0.591 0.208- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.68 56 0.594 0.597 0.743- 37 1.64 42 1.64 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.085 0.627 0.712- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.951 0.621 0.533- 51 0.98 67 0.515 0.595 0.150- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.02 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.445 0.746 0.645- 79 1.15 74 0.458 0.687 0.635- 42 1.69 11 1.71 75 0.794 0.679 0.722- 42 1.59 76 0.303 0.682 0.393- 11 1.57 77 0.545 0.680 0.877- 42 1.59 78 0.143 0.665 0.575- 11 1.69 79 0.434 0.791 0.663- 73 1.15 80 0.553 0.693 0.482- 11 1.89 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) 0.849145720 0.307743840 0.062550110 0.849770560 0.385307750 0.444312170 0.099049830 0.307497970 0.192519580 0.099366040 0.383471550 0.317719710 0.858928440 0.542529010 0.438517590 0.103047690 0.537568540 0.305443870 0.847298760 0.458941270 0.066406920 0.845522740 0.229837930 0.442177660 0.099204140 0.458547300 0.192130480 0.095326240 0.229081730 0.313785770 0.346840060 0.655530260 0.519993360 0.849694740 0.308133030 0.564913950 0.849385140 0.384425250 0.938914680 0.099355760 0.309211720 0.694491430 0.100352770 0.387745030 0.812942920 0.852240690 0.537454600 0.950290460 0.102882120 0.542457630 0.820938760 0.851178390 0.464354120 0.560746900 0.845505080 0.229077480 0.942545280 0.100824520 0.466040340 0.690885450 0.095660700 0.230210680 0.814970960 0.349177440 0.307764650 0.062688860 0.349941750 0.384668680 0.443610180 0.599249140 0.307928380 0.192501330 0.600244400 0.384005150 0.317789000 0.350558190 0.539495430 0.435055510 0.605998130 0.541927290 0.312704770 0.353224460 0.458709230 0.068350040 0.345209170 0.229499240 0.442075260 0.601628280 0.461085820 0.198913860 0.595401600 0.229476640 0.313929640 0.348751820 0.307711080 0.564730100 0.350912910 0.384534260 0.939458820 0.599111190 0.308491250 0.693437790 0.600071620 0.386559310 0.812031050 0.352817000 0.537039040 0.952702040 0.600081350 0.540973700 0.820010560 0.350921580 0.463109450 0.561214010 0.345625940 0.229103970 0.942707220 0.601088240 0.464748150 0.690836320 0.595504450 0.229834630 0.814762850 0.596330990 0.661479250 0.741679230 0.328561440 0.590244310 0.528424740 0.112828210 0.589664010 0.209341020 0.334464220 0.177994020 0.540544600 0.084229770 0.177343880 0.215976630 0.362911410 0.589456960 0.046622320 0.110647670 0.600455690 0.774113580 0.334478840 0.177576700 0.041057760 0.084677610 0.179584100 0.714106590 0.866831080 0.592240520 0.535133380 0.617248280 0.590651340 0.208193590 0.834258170 0.178459480 0.540987290 0.584635740 0.177809310 0.215896810 0.861997610 0.590059800 0.043840430 0.594457230 0.596638250 0.742604740 0.834524710 0.177559900 0.040920310 0.584401050 0.179011620 0.714457330 0.012820470 0.594128310 0.149493960 0.933437160 0.175185480 0.601183850 0.183194250 0.173808550 0.155828030 0.262892710 0.593971950 0.106895380 0.085191250 0.627113610 0.711970570 0.933456390 0.173989300 0.101116010 0.184117820 0.175836240 0.654241360 0.950801100 0.621391560 0.532698110 0.514762570 0.595128110 0.150463920 0.433447830 0.174670070 0.600844620 0.683598780 0.174217130 0.155747460 0.763020260 0.594032860 0.105488040 0.433494370 0.174072690 0.101192450 0.683706380 0.175536280 0.654387060 0.445273130 0.746413540 0.645361690 0.458365930 0.686970290 0.635346840 0.793838980 0.678761810 0.721710690 0.302918180 0.681921420 0.392735290 0.545103960 0.680404770 0.876930270 0.142629670 0.664692740 0.574951660 0.433775360 0.790984760 0.663282980 0.552613290 0.693141280 0.481773530 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) 0.84914572 0.30774384 0.06255011 0.84977056 0.38530775 0.44431217 0.09904983 0.30749797 0.19251958 0.09936604 0.38347155 0.31771971 0.85892844 0.54252901 0.43851759 0.10304769 0.53756854 0.30544387 0.84729876 0.45894127 0.06640692 0.84552274 0.22983793 0.44217766 0.09920414 0.45854730 0.19213048 0.09532624 0.22908173 0.31378577 0.34684006 0.65553026 0.51999336 0.84969474 0.30813303 0.56491395 0.84938514 0.38442525 0.93891468 0.09935576 0.30921172 0.69449143 0.10035277 0.38774503 0.81294292 0.85224069 0.53745460 0.95029046 0.10288212 0.54245763 0.82093876 0.85117839 0.46435412 0.56074690 0.84550508 0.22907748 0.94254528 0.10082452 0.46604034 0.69088545 0.09566070 0.23021068 0.81497096 0.34917744 0.30776465 0.06268886 0.34994175 0.38466868 0.44361018 0.59924914 0.30792838 0.19250133 0.60024440 0.38400515 0.31778900 0.35055819 0.53949543 0.43505551 0.60599813 0.54192729 0.31270477 0.35322446 0.45870923 0.06835004 0.34520917 0.22949924 0.44207526 0.60162828 0.46108582 0.19891386 0.59540160 0.22947664 0.31392964 0.34875182 0.30771108 0.56473010 0.35091291 0.38453426 0.93945882 0.59911119 0.30849125 0.69343779 0.60007162 0.38655931 0.81203105 0.35281700 0.53703904 0.95270204 0.60008135 0.54097370 0.82001056 0.35092158 0.46310945 0.56121401 0.34562594 0.22910397 0.94270722 0.60108824 0.46474815 0.69083632 0.59550445 0.22983463 0.81476285 0.59633099 0.66147925 0.74167923 0.32856144 0.59024431 0.52842474 0.11282821 0.58966401 0.20934102 0.33446422 0.17799402 0.54054460 0.08422977 0.17734388 0.21597663 0.36291141 0.58945696 0.04662232 0.11064767 0.60045569 0.77411358 0.33447884 0.17757670 0.04105776 0.08467761 0.17958410 0.71410659 0.86683108 0.59224052 0.53513338 0.61724828 0.59065134 0.20819359 0.83425817 0.17845948 0.54098729 0.58463574 0.17780931 0.21589681 0.86199761 0.59005980 0.04384043 0.59445723 0.59663825 0.74260474 0.83452471 0.17755990 0.04092031 0.58440105 0.17901162 0.71445733 0.01282047 0.59412831 0.14949396 0.93343716 0.17518548 0.60118385 0.18319425 0.17380855 0.15582803 0.26289271 0.59397195 0.10689538 0.08519125 0.62711361 0.71197057 0.93345639 0.17398930 0.10111601 0.18411782 0.17583624 0.65424136 0.95080110 0.62139156 0.53269811 0.51476257 0.59512811 0.15046392 0.43344783 0.17467007 0.60084462 0.68359878 0.17421713 0.15574746 0.76302026 0.59403286 0.10548804 0.43349437 0.17407269 0.10119245 0.68370638 0.17553628 0.65438706 0.44527313 0.74641354 0.64536169 0.45836593 0.68697029 0.63534684 0.79383898 0.67876181 0.72171069 0.30291818 0.68192142 0.39273529 0.54510396 0.68040477 0.87693027 0.14262967 0.66469274 0.57495166 0.43377536 0.79098476 0.66328298 0.55261329 0.69314128 0.48177353 position of ions in cartesian coordinates (Angst): 6.50708857 7.79398204 0.67787181 6.51187678 9.75838114 4.81512651 0.75902875 7.78775509 2.08638474 0.76145190 9.71187717 3.44321110 6.58205453 13.74019821 4.75232914 0.78966475 13.61456836 3.31017463 6.49293513 11.62323839 0.71966906 6.47932531 5.82092138 4.79199427 0.76021125 11.61326063 2.08216797 0.73049451 5.80176971 3.40057797 2.65787006 16.60209047 5.63530324 6.51129576 7.80383874 6.12211935 6.50892327 9.73603077 10.17526250 0.76137312 7.83115786 7.52638419 0.76901331 9.82010818 8.81007379 6.53080563 13.61168269 10.29854479 0.78839597 13.73839043 8.89672679 6.52266512 11.76032531 6.07695995 6.47918998 5.80166207 10.21460826 0.77262838 11.80303086 7.48730525 0.73305751 5.83036172 8.83205219 2.67578164 7.79450908 0.67937547 2.68163862 9.74219592 4.80751886 4.59210608 7.79865574 2.08618696 4.59973286 9.72539123 3.44396202 2.68636247 13.66336916 4.71480968 4.64382427 13.72495893 3.38886290 2.70679436 11.61736170 0.74072715 2.64537239 5.81234365 4.79088453 4.61033767 11.67755169 2.15568122 4.56262200 5.81177128 3.40213713 2.67252007 7.79315235 6.12012692 2.68908072 9.73879158 10.18115949 4.59104896 7.81291110 7.51496562 4.59840883 9.79007840 8.80019162 2.70367195 13.60115813 10.32467971 4.59848339 13.70080812 8.88666764 2.68914716 11.72880255 6.08202214 2.64856614 5.80233297 10.21636325 4.60619929 11.77030460 7.48677282 4.56341015 5.82083781 8.82979684 4.56974401 16.75275578 8.03777065 2.51779917 14.94864544 5.72667630 0.86461386 14.93394865 2.26868306 2.56303276 4.50791215 5.85802237 0.64546115 4.49144657 2.34059489 2.78102643 14.92870486 0.50525820 0.84790416 15.20726090 8.38927014 2.56314480 4.49734302 0.44495362 0.64889299 4.54818283 7.73895878 6.64261325 14.99920186 5.79937957 4.73003529 14.95895397 2.25624807 6.39300378 4.51970048 5.86281992 4.48012214 4.50323415 2.33972986 6.60557389 14.94397251 0.47511014 4.55538520 15.11057965 8.04780064 6.39504631 4.49691754 0.44346404 4.47832369 4.53368409 7.74275984 0.09824454 15.04701240 1.62010491 7.15302230 4.43678250 6.51518569 1.40383586 4.40191010 1.68874888 2.01457313 15.04305240 1.15845303 0.65282907 15.88240471 7.71581018 7.15316966 4.40648781 1.09582049 1.41091327 4.45326378 7.09018372 7.28608391 15.73748693 5.77298792 3.94467705 15.07233354 1.63061662 3.32155407 4.42372913 6.51150937 5.23848581 4.41225788 1.68787572 5.84710055 15.04459502 1.14320132 3.32191071 4.40859976 1.09664889 5.23931036 4.44566693 7.09176271 3.41217252 18.90381860 6.99395243 3.51250396 17.39834696 6.88541890 6.08326749 17.19045735 7.82136639 2.32129231 17.27047827 4.25617445 4.17718616 17.23206729 9.50352134 1.09298542 16.83414127 6.23090063 3.32406396 20.03263823 7.18817011 4.23473090 17.55463469 5.22110501 -------------------------------------------------------------------------------------------------------- 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 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. 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 2361 Maximum index for augmentation-charges 4214 (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) : 0.2107526E+04 (-0.1160357E+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 = 23711.52959444 -Hartree energ DENC = -37884.47144627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49539975 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00536002 eigenvalues EBANDS = -530.10969904 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2107.52584174 eV energy without entropy = 2107.53120176 energy(sigma->0) = 2107.52762841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2244293E+04 (-0.2155712E+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 = 23711.52959444 -Hartree energ DENC = -37884.47144627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49539975 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00989633 eigenvalues EBANDS = -2774.41747765 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.76668052 eV energy without entropy = -136.77657685 energy(sigma->0) = -136.76997929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3264216E+03 (-0.3213662E+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 = 23711.52959444 -Hartree energ DENC = -37884.47144627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49539975 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01952104 eigenvalues EBANDS = -3100.80968720 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.18830744 eV energy without entropy = -463.16878640 energy(sigma->0) = -463.18180043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1291784E+02 (-0.1286788E+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 = 23711.52959444 -Hartree energ DENC = -37884.47144627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49539975 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01892852 eigenvalues EBANDS = -3113.72812182 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.10614954 eV energy without entropy = -476.08722102 energy(sigma->0) = -476.09984003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4797642E+00 (-0.4795058E+00) number of electron 325.9999841 magnetization augmentation part 12.2608237 magnetization Broyden mixing: rms(total) = 0.43194E+01 rms(broyden)= 0.43161E+01 rms(prec ) = 0.45091E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -37884.47144627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49539975 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01892181 eigenvalues EBANDS = -3114.20789271 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.58591372 eV energy without entropy = -476.56699191 energy(sigma->0) = -476.57960645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2924051E+02 (-0.1480893E+02) number of electron 325.9999835 magnetization augmentation part 9.3581527 magnetization Broyden mixing: rms(total) = 0.27326E+01 rms(broyden)= 0.27297E+01 rms(prec ) = 0.27857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9004 0.9004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38290.20485328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.06410650 PAW double counting = 19977.12626562 -19308.37241736 entropy T*S EENTRO = 0.01912139 eigenvalues EBANDS = -2699.38909477 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.34540324 eV energy without entropy = -447.36452464 energy(sigma->0) = -447.35177704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.2847232E+01 (-0.2395322E+01) number of electron 325.9999860 magnetization augmentation part 8.9655755 magnetization Broyden mixing: rms(total) = 0.12272E+01 rms(broyden)= 0.12266E+01 rms(prec ) = 0.12542E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0712 1.0712 1.0712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38328.97864821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.68953674 PAW double counting = 26985.80715046 -26316.76170389 entropy T*S EENTRO = -0.04935295 eigenvalues EBANDS = -2661.61662226 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.49817145 eV energy without entropy = -444.44881850 energy(sigma->0) = -444.48172047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.3145005E+00 (-0.4632856E+00) number of electron 325.9999842 magnetization augmentation part 9.0483180 magnetization Broyden mixing: rms(total) = 0.68367E+00 rms(broyden)= 0.68214E+00 rms(prec ) = 0.72112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1532 1.6293 1.0963 0.7342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38338.20137788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.94345398 PAW double counting = 31138.83739898 -30469.39087586 entropy T*S EENTRO = -0.00537395 eigenvalues EBANDS = -2654.77836486 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18367095 eV energy without entropy = -444.17829699 energy(sigma->0) = -444.18187963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.1241753E+01 (-0.1627355E+01) number of electron 325.9999874 magnetization augmentation part 9.5578747 magnetization Broyden mixing: rms(total) = 0.89023E+00 rms(broyden)= 0.88314E+00 rms(prec ) = 0.10021E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1346 2.2843 0.9472 0.9472 0.3598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38360.73021826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.88971982 PAW double counting = 33295.20024836 -32625.57686339 entropy T*S EENTRO = -0.01512209 eigenvalues EBANDS = -2635.60465667 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42542357 eV energy without entropy = -445.41030148 energy(sigma->0) = -445.42038288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) : 0.1498622E+01 (-0.1357035E+00) number of electron 325.9999848 magnetization augmentation part 9.1982772 magnetization Broyden mixing: rms(total) = 0.24340E+00 rms(broyden)= 0.23078E+00 rms(prec ) = 0.26011E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1079 2.4244 0.9990 0.9990 0.8019 0.3151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38387.23053092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48847180 PAW double counting = 35071.12792819 -34401.79482570 entropy T*S EENTRO = -0.02692521 eigenvalues EBANDS = -2609.90238827 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.92680145 eV energy without entropy = -443.89987625 energy(sigma->0) = -443.91782638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.4163565E-01 (-0.6532012E-01) number of electron 325.9999855 magnetization augmentation part 9.2136414 magnetization Broyden mixing: rms(total) = 0.91192E-01 rms(broyden)= 0.90595E-01 rms(prec ) = 0.10106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0450 2.3792 1.0455 0.9548 0.9548 0.6251 0.3102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38395.27212476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15935615 PAW double counting = 35409.05262854 -34739.76907488 entropy T*S EENTRO = -0.05175819 eigenvalues EBANDS = -2602.49893260 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.96843710 eV energy without entropy = -443.91667891 energy(sigma->0) = -443.95118437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.8287254E-03 (-0.6897305E-02) number of electron 325.9999852 magnetization augmentation part 9.1814068 magnetization Broyden mixing: rms(total) = 0.87419E-01 rms(broyden)= 0.87055E-01 rms(prec ) = 0.93491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1248 2.1316 2.1316 0.8627 0.8627 0.7885 0.7885 0.3078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38393.42563087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14056726 PAW double counting = 35289.84935415 -34620.49681741 entropy T*S EENTRO = -0.03987543 eigenvalues EBANDS = -2604.40667471 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.96760838 eV energy without entropy = -443.92773295 energy(sigma->0) = -443.95431657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9363269E-02 (-0.6119783E-02) number of electron 325.9999856 magnetization augmentation part 9.2285309 magnetization Broyden mixing: rms(total) = 0.95860E-01 rms(broyden)= 0.95013E-01 rms(prec ) = 0.11032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1914 2.5915 2.5915 0.9385 0.9385 0.7786 0.6931 0.6931 0.3060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38393.20718157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17372351 PAW double counting = 35116.64054658 -34447.20603761 entropy T*S EENTRO = -0.05400471 eigenvalues EBANDS = -2604.73548648 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97697164 eV energy without entropy = -443.92296693 energy(sigma->0) = -443.95897007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1433479E-02 (-0.5420389E-02) number of electron 325.9999852 magnetization augmentation part 9.1835638 magnetization Broyden mixing: rms(total) = 0.64186E-01 rms(broyden)= 0.62763E-01 rms(prec ) = 0.71924E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1376 2.5466 2.5466 0.9346 0.9346 0.8767 0.7842 0.7842 0.5265 0.3049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38391.88108839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21002325 PAW double counting = 34984.75219471 -34315.27430886 entropy T*S EENTRO = -0.03620749 eigenvalues EBANDS = -2606.15762003 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97553817 eV energy without entropy = -443.93933067 energy(sigma->0) = -443.96346900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1259789E-02 (-0.6713963E-03) number of electron 325.9999853 magnetization augmentation part 9.2046552 magnetization Broyden mixing: rms(total) = 0.11832E-01 rms(broyden)= 0.11358E-01 rms(prec ) = 0.14968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1371 2.6028 2.6028 0.9677 0.9677 0.8780 0.8780 0.8567 0.7634 0.3050 0.5493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38391.94518414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23057494 PAW double counting = 34993.39085146 -34323.90796678 entropy T*S EENTRO = -0.04468033 eigenvalues EBANDS = -2606.10934218 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97427838 eV energy without entropy = -443.92959805 energy(sigma->0) = -443.95938493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2419634E-02 (-0.1989115E-03) number of electron 325.9999853 magnetization augmentation part 9.2057746 magnetization Broyden mixing: rms(total) = 0.96852E-02 rms(broyden)= 0.96820E-02 rms(prec ) = 0.12783E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 2.7379 2.4140 1.2631 1.0163 1.0163 0.9208 0.9208 0.7648 0.7648 0.3050 0.5292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38391.63342822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25279837 PAW double counting = 34978.91287335 -34309.42336863 entropy T*S EENTRO = -0.04400786 eigenvalues EBANDS = -2606.45303367 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97669801 eV energy without entropy = -443.93269015 energy(sigma->0) = -443.96202872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1731402E-02 (-0.5215521E-04) number of electron 325.9999853 magnetization augmentation part 9.2068391 magnetization Broyden mixing: rms(total) = 0.48840E-02 rms(broyden)= 0.48371E-02 rms(prec ) = 0.76831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2232 2.7661 2.3350 2.3350 1.0336 1.0336 1.0062 1.0062 0.7721 0.7721 0.7775 0.3050 0.5353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38391.37620838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27173264 PAW double counting = 34980.32313150 -34310.84004666 entropy T*S EENTRO = -0.04478203 eigenvalues EBANDS = -2606.72372512 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97842941 eV energy without entropy = -443.93364738 energy(sigma->0) = -443.96350207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2913330E-02 (-0.6701896E-04) number of electron 325.9999853 magnetization augmentation part 9.2050538 magnetization Broyden mixing: rms(total) = 0.71634E-02 rms(broyden)= 0.71415E-02 rms(prec ) = 0.86449E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 3.5954 2.3965 2.3965 1.0119 1.0119 1.1127 0.9683 0.9683 0.7565 0.7565 0.7892 0.3050 0.5320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38390.72569957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28078231 PAW double counting = 34978.21775804 -34308.74218270 entropy T*S EENTRO = -0.04388403 eigenvalues EBANDS = -2607.37958543 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98134274 eV energy without entropy = -443.93745871 energy(sigma->0) = -443.96671473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2139618E-02 (-0.7958484E-04) number of electron 325.9999853 magnetization augmentation part 9.2098870 magnetization Broyden mixing: rms(total) = 0.78830E-02 rms(broyden)= 0.77810E-02 rms(prec ) = 0.90055E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2330 3.6157 2.4410 2.1537 1.0249 1.0249 1.1337 1.0519 1.0519 0.3050 0.7573 0.7573 0.8417 0.5357 0.5674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38390.06491496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27672341 PAW double counting = 34961.54313375 -34292.06293732 entropy T*S EENTRO = -0.04547536 eigenvalues EBANDS = -2608.04148052 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98348236 eV energy without entropy = -443.93800700 energy(sigma->0) = -443.96832391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4461359E-03 (-0.1585104E-04) number of electron 325.9999853 magnetization augmentation part 9.2088445 magnetization Broyden mixing: rms(total) = 0.32683E-02 rms(broyden)= 0.32468E-02 rms(prec ) = 0.37536E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3116 4.3494 2.4283 2.2127 1.5450 1.1230 1.1230 1.0459 1.0459 0.8620 0.8620 0.3050 0.7342 0.7342 0.7719 0.5310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38389.86773470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27385157 PAW double counting = 34964.63351509 -34295.15168298 entropy T*S EENTRO = -0.04471544 eigenvalues EBANDS = -2608.23863067 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98392850 eV energy without entropy = -443.93921306 energy(sigma->0) = -443.96902335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.9107199E-03 (-0.1326799E-04) number of electron 325.9999853 magnetization augmentation part 9.2094759 magnetization Broyden mixing: rms(total) = 0.52453E-02 rms(broyden)= 0.52394E-02 rms(prec ) = 0.59714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4134 5.6882 2.8075 2.4530 1.7170 1.3002 0.9679 0.9679 1.0469 0.9341 0.9341 0.3050 0.7781 0.7781 0.7032 0.7032 0.5302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38389.54129430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27406229 PAW double counting = 34973.51213681 -34304.03130123 entropy T*S EENTRO = -0.04512495 eigenvalues EBANDS = -2608.56478647 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98483922 eV energy without entropy = -443.93971426 energy(sigma->0) = -443.96979756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1552 total energy-change (2. order) :-0.4004364E-03 (-0.7773975E-05) number of electron 325.9999853 magnetization augmentation part 9.2075192 magnetization Broyden mixing: rms(total) = 0.10404E-02 rms(broyden)= 0.91700E-03 rms(prec ) = 0.10817E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4258 6.2488 2.8951 2.4285 2.0470 0.9946 0.9946 0.3050 1.0521 1.0521 0.8983 0.8983 0.8591 0.8591 0.5302 0.7276 0.7276 0.7211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38389.31799602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27350946 PAW double counting = 34980.55936771 -34311.08095001 entropy T*S EENTRO = -0.04446745 eigenvalues EBANDS = -2608.78617198 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98523965 eV energy without entropy = -443.94077220 energy(sigma->0) = -443.97041717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1464 total energy-change (2. order) :-0.1276106E-03 (-0.2372476E-05) number of electron 325.9999853 magnetization augmentation part 9.2073758 magnetization Broyden mixing: rms(total) = 0.75359E-03 rms(broyden)= 0.74808E-03 rms(prec ) = 0.86946E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4517 6.6376 2.9724 2.3319 2.3319 1.1712 1.1712 0.9553 0.9553 1.1355 0.9927 0.9927 0.3050 0.7699 0.7699 0.5304 0.7356 0.6864 0.6864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38389.21636979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27171723 PAW double counting = 34980.70178816 -34311.22358728 entropy T*S EENTRO = -0.04447997 eigenvalues EBANDS = -2608.88590426 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98536726 eV energy without entropy = -443.94088730 energy(sigma->0) = -443.97054061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.8726058E-04 (-0.9702057E-06) number of electron 325.9999853 magnetization augmentation part 9.2072914 magnetization Broyden mixing: rms(total) = 0.13400E-02 rms(broyden)= 0.13367E-02 rms(prec ) = 0.15351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4802 7.0991 2.8026 2.4429 2.4429 1.8340 0.9912 0.9912 0.3050 1.0403 1.0403 0.9526 0.9526 0.8694 0.8694 0.7601 0.7601 0.5301 0.7197 0.7197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38389.12771338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27041962 PAW double counting = 34979.34201334 -34309.86348540 entropy T*S EENTRO = -0.04438790 eigenvalues EBANDS = -2608.97376945 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98545452 eV energy without entropy = -443.94106662 energy(sigma->0) = -443.97065856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.5127364E-04 (-0.4719472E-06) number of electron 325.9999853 magnetization augmentation part 9.2076484 magnetization Broyden mixing: rms(total) = 0.32170E-03 rms(broyden)= 0.30221E-03 rms(prec ) = 0.35018E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5164 7.3817 3.0712 2.4628 2.4628 2.0154 1.2981 1.1141 1.1141 1.0095 1.0095 0.3050 0.9526 0.9526 0.8520 0.7730 0.7730 0.7836 0.7836 0.5301 0.6826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38389.06917669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27043014 PAW double counting = 34978.28203578 -34308.80330070 entropy T*S EENTRO = -0.04455382 eigenvalues EBANDS = -2609.03240915 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98550580 eV energy without entropy = -443.94095198 energy(sigma->0) = -443.97065452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.3465839E-04 (-0.3437659E-06) number of electron 325.9999853 magnetization augmentation part 9.2077285 magnetization Broyden mixing: rms(total) = 0.31430E-03 rms(broyden)= 0.31071E-03 rms(prec ) = 0.35974E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5426 7.5365 3.3540 2.5159 2.3128 2.3128 1.5381 1.0454 1.0454 1.2179 1.0673 1.0673 0.9551 0.9551 0.3050 0.7788 0.7788 0.8486 0.7725 0.7725 0.5301 0.6846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38389.01346560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27001960 PAW double counting = 34978.80266900 -34309.32381526 entropy T*S EENTRO = -0.04458960 eigenvalues EBANDS = -2609.08782725 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98554045 eV energy without entropy = -443.94095086 energy(sigma->0) = -443.97067726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1610738E-04 (-0.1735301E-06) number of electron 325.9999853 magnetization augmentation part 9.2076096 magnetization Broyden mixing: rms(total) = 0.18154E-03 rms(broyden)= 0.17907E-03 rms(prec ) = 0.19968E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5344 7.6501 3.7117 2.6597 2.3871 1.8866 1.4046 1.4046 1.1554 1.1554 0.3050 0.9946 0.9946 0.9596 0.9596 0.9530 0.5301 0.7726 0.7726 0.8070 0.8070 0.7719 0.7144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38388.97622882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26979256 PAW double counting = 34978.87335890 -34309.39468583 entropy T*S EENTRO = -0.04454001 eigenvalues EBANDS = -2609.12472200 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98555656 eV energy without entropy = -443.94101655 energy(sigma->0) = -443.97070989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4710262E-05 (-0.4484595E-07) number of electron 325.9999853 magnetization augmentation part 9.2076096 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23711.52959444 -Hartree energ DENC = -38388.96179276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26976893 PAW double counting = 34978.64662516 -34309.16796134 entropy T*S EENTRO = -0.04454917 eigenvalues EBANDS = -2609.13912073 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98556127 eV energy without entropy = -443.94101211 energy(sigma->0) = -443.97071155 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.7325 2 -89.7643 3 -89.7283 4 -89.7455 5 -89.9059 6 -89.8702 7 -89.6169 8 -90.0744 9 -89.6212 10 -90.0670 11 -90.8254 12 -89.7025 13 -89.7607 14 -89.7292 15 -89.8364 16 -89.9342 17 -89.9722 18 -89.7399 19 -90.0608 20 -89.7673 21 -90.0747 22 -89.7303 23 -89.7765 24 -89.7326 25 -89.7312 26 -90.0273 27 -89.9830 28 -89.6142 29 -90.0780 30 -89.6599 31 -90.0719 32 -89.7062 33 -89.7626 34 -89.7147 35 -89.8054 36 -89.9345 37 -90.1529 38 -89.7737 39 -90.0607 40 -89.8013 41 -90.0737 42 -90.7308 43 -76.9034 44 -76.7346 45 -76.8619 46 -76.8608 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EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 29778.08534-35401.15428 29334.53283 176.03597 -58.94044 41.78778 Hartree 34200.83946-29050.33835 33238.38053 88.38865 -15.38769 41.86660 E(xc) -1328.54118 -1330.08594 -1327.83158 0.35372 -0.09360 -0.23034 Local -68246.33648 60185.22997-66788.81956 -261.01232 64.58243 -92.68769 n-local 890.64711 910.98828 911.26126 -0.16077 -1.50971 3.11219 augment -22.15340 -20.52081 -25.16581 -0.35967 0.67830 1.32256 Kinetic 4582.32012 4541.28796 4500.74494 -4.69315 9.77922 5.52787 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.5823782 -20.0365250 -12.3407312 -1.4475561 -0.8914980 0.6989727 in kB -0.4436308 -15.2629671 -9.4006408 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-0.336313 0.78966 13.61457 3.31017 -0.023675 -0.038668 0.139264 6.49294 11.62324 0.71967 0.002104 0.043754 0.005766 6.47933 5.82092 4.79199 -0.000402 -0.002670 -0.024129 0.76021 11.61326 2.08217 0.010258 0.005110 -0.012488 0.73049 5.80177 3.40058 -0.000979 -0.002070 0.022989 2.65787 16.60209 5.63530 -1.428382 0.929257 0.734784 6.51130 7.80384 6.12212 0.004355 -0.006420 0.026134 6.50892 9.73603 10.17526 -0.009604 0.009033 0.005400 0.76137 7.83116 7.52638 0.004126 0.005362 -0.029660 0.76901 9.82011 8.81007 0.001323 -0.003344 0.000219 6.53081 13.61168 10.29854 -0.023574 -0.093882 -0.155734 0.78840 13.73839 8.89673 -0.124319 -1.935148 0.929067 6.52267 11.76033 6.07696 -0.005231 -0.023670 0.006537 6.47919 5.80166 10.21461 0.005172 -0.005468 -0.016927 0.77263 11.80303 7.48731 -0.017406 0.012909 -0.014945 0.73306 5.83036 8.83205 0.001012 -0.005987 0.016748 2.67578 7.79451 0.67938 0.003558 0.002992 0.035148 2.68164 9.74220 4.80752 0.001124 0.016282 -0.022523 4.59211 7.79866 2.08619 0.000552 0.011444 -0.034163 4.59973 9.72539 3.44396 0.006535 0.015917 0.006918 2.68636 13.66337 4.71481 0.013576 -0.449316 -0.532313 4.64382 13.72496 3.38886 0.083625 -0.320490 0.049230 2.70679 11.61736 0.74073 0.003242 0.040167 0.010883 2.64537 5.81234 4.79088 0.003275 -0.002614 -0.032264 4.61034 11.67755 2.15568 -0.019491 -0.032650 0.003456 4.56262 5.81177 3.40214 0.005338 -0.006739 0.028981 2.67252 7.79315 6.12013 0.001626 0.011472 0.039143 2.68908 9.73879 10.18116 0.002098 0.005491 0.004569 4.59105 7.81291 7.51497 0.007129 0.001272 -0.031172 4.59841 9.79008 8.80019 -0.006435 0.010183 0.021784 2.70367 13.60116 10.32468 -0.056872 -0.075373 -0.169375 4.59848 13.70081 8.88667 0.033169 -0.183106 0.280016 2.68915 11.72880 6.08202 0.025730 -0.012540 0.049354 2.64857 5.80233 10.21636 0.003779 -0.008962 -0.019643 4.60620 11.77030 7.48677 -0.001199 0.016374 -0.011830 4.56341 5.82084 8.82980 0.001433 -0.004187 0.018852 4.56974 16.75276 8.03777 0.843940 -0.559735 0.752045 2.51780 14.94865 5.72668 1.076029 0.962561 -0.246099 0.86461 14.93395 2.26868 0.025215 0.032535 0.016144 2.56303 4.50791 5.85802 0.001000 0.003195 0.002658 0.64546 4.49145 2.34059 -0.001802 -0.001805 -0.004101 2.78103 14.92870 0.50526 0.051189 0.055444 0.032914 0.84790 15.20726 8.38927 0.268214 2.049530 -0.537777 2.56314 4.49734 0.44495 -0.002193 -0.003067 0.003346 0.64889 4.54818 7.73896 -0.002506 0.000953 -0.007019 6.64261 14.99920 5.79938 -0.148198 0.201384 0.249150 4.73004 14.95895 2.25625 -0.064847 0.191148 0.160189 6.39300 4.51970 5.86282 0.000016 -0.000759 0.001042 4.48012 4.50323 2.33973 -0.000867 0.001350 -0.002860 6.60557 14.94397 0.47511 0.011013 0.046274 0.028298 4.55539 15.11058 8.04780 -0.122552 0.190197 -0.158189 6.39505 4.49692 0.44346 -0.001904 -0.000375 0.002948 4.47832 4.53368 7.74276 -0.001364 -0.002598 -0.005336 0.09824 15.04701 1.62010 -0.011657 -0.018582 -0.001333 7.15302 4.43678 6.51519 0.002569 0.001618 -0.000297 1.40384 4.40191 1.68875 0.003638 0.000747 -0.000786 2.01457 15.04305 1.15845 -0.015887 -0.018166 -0.014275 0.65283 15.88240 7.71581 -0.000720 -0.017666 -0.256910 7.15317 4.40649 1.09582 0.003130 -0.000686 -0.001524 1.41091 4.45326 7.09018 0.001914 -0.000547 0.000937 7.28608 15.73749 5.77299 0.072055 0.074101 -0.163728 3.94468 15.07233 1.63062 -0.046774 -0.028754 -0.045111 3.32155 4.42373 6.51151 0.006094 0.000602 -0.000439 5.23849 4.41226 1.68788 0.002398 0.001120 -0.000640 5.84710 15.04460 1.14320 0.026611 -0.005119 -0.043464 3.32191 4.40860 1.09665 0.000609 0.002151 -0.000094 5.23931 4.44567 7.09176 0.003667 -0.002349 -0.000705 3.41217 18.90382 6.99395 -0.447965 3.030397 0.670775 3.51250 17.39835 6.88542 -0.648653 0.436338 1.556728 6.08327 17.19046 7.82137 0.057663 0.144273 -0.157199 2.32129 17.27048 4.25617 -1.315438 -0.389766 -1.854262 4.17719 17.23207 9.50352 -0.177789 0.101946 0.008067 1.09299 16.83414 6.23090 -0.205734 -0.018786 0.301801 3.32406 20.03264 7.18817 0.311774 -3.321660 -0.588532 4.23473 17.55463 5.22111 1.901501 -0.809498 -0.695550 ----------------------------------------------------------------------------------- total drift: 0.054840 -0.025742 0.090856 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.9855612726 eV energy without entropy= -443.9410121054 energy(sigma->0) = -443.97071155 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.928 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.719 5 0.703 0.927 0.172 1.801 6 0.709 0.929 0.152 1.790 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.148 1.771 11 0.612 0.923 0.480 2.015 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.922 0.057 1.704 15 0.723 0.918 0.060 1.701 16 0.715 0.914 0.151 1.780 17 0.705 0.939 0.219 1.863 18 0.726 0.919 0.056 1.701 19 0.706 0.918 0.149 1.773 20 0.726 0.916 0.054 1.696 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.930 0.061 1.714 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.706 0.928 0.169 1.803 27 0.709 0.917 0.152 1.778 28 0.726 0.939 0.059 1.724 29 0.706 0.915 0.148 1.770 30 0.727 0.928 0.057 1.712 31 0.706 0.916 0.148 1.770 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.061 1.708 36 0.714 0.916 0.152 1.782 37 0.706 0.905 0.167 1.778 38 0.725 0.924 0.057 1.706 39 0.706 0.918 0.149 1.773 40 0.724 0.918 0.055 1.698 41 0.706 0.916 0.149 1.770 42 0.631 0.966 0.495 2.092 43 1.245 2.951 0.006 4.203 44 1.247 2.938 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.230 3.013 0.008 4.251 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.241 2.956 0.009 4.206 52 1.246 2.942 0.009 4.197 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.192 56 1.236 2.973 0.005 4.214 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.142 0.006 0.000 0.148 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 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.104 0.004 0.000 0.107 74 1.025 2.058 0.010 3.093 75 1.474 3.753 0.006 5.232 76 1.476 3.767 0.007 5.250 77 1.475 3.747 0.006 5.228 78 1.470 3.755 0.004 5.228 79 1.475 3.685 0.003 5.162 80 1.497 3.643 0.004 5.144 -------------------------------------------------- tot 61.79 110.44 5.08 177.32 total amount of memory used by VASP MPI-rank0 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. 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): 796.083 User time (sec): 794.263 System time (sec): 1.820 Elapsed time (sec): 796.127 Maximum memory used (kb): 1597576. Average memory used (kb): N/A Minor page faults: 175487 Major page faults: 0 Voluntary context switches: 8528