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 08:41:47 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 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36 5 0.857 0.542 0.437- 51 1.64 6 2.36 27 2.36 18 2.38 6 0.103 0.537 0.306- 44 1.68 9 2.35 26 2.36 5 2.36 7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 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 0.347 0.656 0.521- 76 1.56 43 1.64 78 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 35 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.38 17 0.101 0.542 0.822- 48 1.54 16 2.37 36 2.38 20 2.39 18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.465 0.692- 18 2.38 38 2.38 15 2.38 17 2.39 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.307 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 0.352 0.539 0.434- 43 1.65 6 2.36 27 2.36 38 2.37 27 0.606 0.540 0.311- 52 1.68 26 2.36 5 2.36 30 2.38 28 0.352 0.458 0.067- 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 0.601 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.38 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 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 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.37 17 2.38 37 0.599 0.540 0.821- 56 1.65 36 2.37 40 2.38 16 2.38 38 0.350 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.464 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.599 0.660 0.742- 77 1.59 75 1.59 56 1.64 74 1.70 43 0.339 0.591 0.525- 11 1.64 26 1.65 44 0.112 0.590 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.114 0.598 0.766- 63 0.99 17 1.54 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.859 0.593 0.529- 66 0.98 5 1.64 52 0.616 0.590 0.209- 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 0.044- 70 1.01 16 1.68 56 0.593 0.596 0.743- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.262 0.594 0.107- 47 1.01 63 0.060 0.627 0.719- 48 0.99 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.947 0.621 0.528- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.449 0.741 0.644- 74 0.463 0.686 0.634- 11 1.70 42 1.70 75 0.798 0.677 0.721- 42 1.59 76 0.333 0.681 0.390- 11 1.56 77 0.551 0.681 0.876- 42 1.59 78 0.144 0.667 0.563- 11 1.64 79 0.430 0.791 0.665- 80 0.560 0.728 0.511- 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) 0.848692020 0.307380280 0.062843800 0.849210650 0.385214510 0.444428490 0.098563980 0.307225010 0.192760690 0.098919950 0.383279940 0.317843340 0.857179770 0.541872170 0.437204830 0.103139870 0.537405900 0.306475550 0.847903270 0.458586320 0.066002280 0.845048620 0.229496270 0.442118300 0.099142840 0.458401350 0.192445950 0.094935800 0.228781650 0.313943920 0.346746000 0.655845310 0.520799100 0.848988630 0.307859690 0.564664170 0.849290040 0.383952900 0.938928660 0.098786220 0.308596620 0.694034530 0.099862790 0.386929350 0.812646100 0.851472370 0.537152290 0.949922670 0.101149590 0.541711670 0.821520260 0.850693120 0.464188920 0.561483060 0.845038610 0.228742020 0.942639790 0.100127810 0.465343970 0.691558700 0.095136200 0.229748910 0.814996760 0.348623890 0.307377760 0.062944020 0.349446660 0.384701550 0.443852760 0.598730910 0.307463320 0.192666940 0.599647920 0.383589990 0.317767240 0.352174390 0.539216510 0.434356420 0.605757790 0.540256910 0.310887710 0.351679690 0.458400810 0.067424720 0.344912330 0.229236470 0.442036240 0.600903340 0.460021020 0.196766770 0.595010380 0.228991210 0.313938880 0.348428180 0.307531980 0.564566070 0.350075300 0.384014470 0.939337790 0.598646470 0.308117170 0.693381690 0.599643960 0.386091490 0.812219530 0.351025850 0.536853170 0.951803860 0.599059860 0.540256320 0.821499200 0.350335730 0.463141260 0.562028020 0.345073330 0.228748720 0.942763330 0.600596360 0.464347660 0.691413070 0.595006960 0.229500060 0.814893500 0.599422070 0.660405370 0.741554300 0.339407330 0.591180080 0.525270540 0.112439300 0.589611340 0.210511240 0.334054090 0.177872440 0.540900990 0.083864750 0.177089010 0.216011680 0.362105300 0.589169480 0.046417990 0.113628280 0.597516690 0.765522300 0.334011630 0.177199580 0.041071070 0.084218120 0.179015400 0.714408410 0.858640580 0.593422210 0.529041720 0.616155740 0.589972960 0.208751190 0.833927900 0.178239650 0.541274160 0.584201470 0.177329560 0.215890580 0.861996250 0.589729760 0.044017470 0.593385490 0.595814810 0.742609870 0.834133820 0.177202510 0.040977370 0.584006870 0.178646650 0.714656400 0.012458970 0.593785330 0.150524040 0.933142560 0.174960070 0.601476050 0.182834500 0.173557140 0.155845620 0.262299290 0.593700410 0.106657770 0.059663520 0.626856940 0.719054490 0.933034070 0.173701670 0.101242060 0.183622350 0.175393590 0.654457480 0.947057150 0.621232860 0.528143310 0.513988130 0.594352110 0.150681330 0.433100470 0.174558810 0.601191420 0.683133180 0.173789940 0.155674820 0.762708600 0.593704490 0.105233970 0.433036270 0.173705140 0.101219960 0.683317910 0.175224680 0.654555430 0.449114180 0.740515150 0.644109330 0.462940970 0.686232480 0.633563330 0.798378110 0.676529540 0.721498180 0.333429560 0.681487500 0.390377860 0.550665120 0.680590980 0.876174190 0.143798930 0.666575590 0.562536990 0.430204130 0.791466940 0.664674490 0.559708320 0.727522560 0.510663210 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) 0.84869202 0.30738028 0.06284380 0.84921065 0.38521451 0.44442849 0.09856398 0.30722501 0.19276069 0.09891995 0.38327994 0.31784334 0.85717977 0.54187217 0.43720483 0.10313987 0.53740590 0.30647555 0.84790327 0.45858632 0.06600228 0.84504862 0.22949627 0.44211830 0.09914284 0.45840135 0.19244595 0.09493580 0.22878165 0.31394392 0.34674600 0.65584531 0.52079910 0.84898863 0.30785969 0.56466417 0.84929004 0.38395290 0.93892866 0.09878622 0.30859662 0.69403453 0.09986279 0.38692935 0.81264610 0.85147237 0.53715229 0.94992267 0.10114959 0.54171167 0.82152026 0.85069312 0.46418892 0.56148306 0.84503861 0.22874202 0.94263979 0.10012781 0.46534397 0.69155870 0.09513620 0.22974891 0.81499676 0.34862389 0.30737776 0.06294402 0.34944666 0.38470155 0.44385276 0.59873091 0.30746332 0.19266694 0.59964792 0.38358999 0.31776724 0.35217439 0.53921651 0.43435642 0.60575779 0.54025691 0.31088771 0.35167969 0.45840081 0.06742472 0.34491233 0.22923647 0.44203624 0.60090334 0.46002102 0.19676677 0.59501038 0.22899121 0.31393888 0.34842818 0.30753198 0.56456607 0.35007530 0.38401447 0.93933779 0.59864647 0.30811717 0.69338169 0.59964396 0.38609149 0.81221953 0.35102585 0.53685317 0.95180386 0.59905986 0.54025632 0.82149920 0.35033573 0.46314126 0.56202802 0.34507333 0.22874872 0.94276333 0.60059636 0.46434766 0.69141307 0.59500696 0.22950006 0.81489350 0.59942207 0.66040537 0.74155430 0.33940733 0.59118008 0.52527054 0.11243930 0.58961134 0.21051124 0.33405409 0.17787244 0.54090099 0.08386475 0.17708901 0.21601168 0.36210530 0.58916948 0.04641799 0.11362828 0.59751669 0.76552230 0.33401163 0.17719958 0.04107107 0.08421812 0.17901540 0.71440841 0.85864058 0.59342221 0.52904172 0.61615574 0.58997296 0.20875119 0.83392790 0.17823965 0.54127416 0.58420147 0.17732956 0.21589058 0.86199625 0.58972976 0.04401747 0.59338549 0.59581481 0.74260987 0.83413382 0.17720251 0.04097737 0.58400687 0.17864665 0.71465640 0.01245897 0.59378533 0.15052404 0.93314256 0.17496007 0.60147605 0.18283450 0.17355714 0.15584562 0.26229929 0.59370041 0.10665777 0.05966352 0.62685694 0.71905449 0.93303407 0.17370167 0.10124206 0.18362235 0.17539359 0.65445748 0.94705715 0.62123286 0.52814331 0.51398813 0.59435211 0.15068133 0.43310047 0.17455881 0.60119142 0.68313318 0.17378994 0.15567482 0.76270860 0.59370449 0.10523397 0.43303627 0.17370514 0.10121996 0.68331791 0.17522468 0.65455543 0.44911418 0.74051515 0.64410933 0.46294097 0.68623248 0.63356333 0.79837811 0.67652954 0.72149818 0.33342956 0.68148750 0.39037786 0.55066512 0.68059098 0.87617419 0.14379893 0.66657559 0.56253699 0.43020413 0.79146694 0.66467449 0.55970832 0.72752256 0.51066321 position of ions in cartesian coordinates (Angst): 6.50361182 7.78477445 0.68105460 6.50758613 9.75601972 4.81638710 0.75530564 7.78084205 2.08899772 0.75803347 9.70702442 3.44455091 6.56865430 13.72356295 4.73810242 0.79037114 13.61044930 3.32135522 6.49756755 11.61424886 0.71528387 6.47569208 5.81226843 4.79135097 0.75974150 11.60956427 2.08558680 0.72750253 5.79416982 3.40229189 2.65714927 16.61006949 5.64403525 6.50588477 7.79691608 6.11941242 6.50819451 9.72406794 10.17541401 0.75700868 7.81557972 7.52143265 0.76525855 9.79945010 8.80685707 6.52491792 13.60402633 10.29455895 0.77511942 13.71949810 8.90302865 6.51894645 11.75614143 6.08493791 6.47561537 5.79316615 10.21563249 0.76728942 11.78539445 7.49460144 0.72903821 5.81866684 8.83233179 2.67153973 7.78471063 0.68214071 2.67784470 9.74302840 4.81014776 4.58813484 7.78687753 2.08798172 4.59516198 9.71487680 3.44372620 2.69874757 13.65630518 4.70723346 4.64198252 13.68265455 3.36917094 2.69495663 11.60955059 0.73069922 2.64309768 5.80568869 4.79046166 4.60478238 11.65058436 2.13241265 4.55962404 5.79947718 3.40223727 2.67003999 7.78861643 6.11834929 2.68266203 9.72562727 10.17984786 4.58748776 7.80343707 7.51435765 4.59513163 9.77823029 8.80223422 2.68994619 13.59645075 10.31494590 4.59065561 13.68263961 8.90280042 2.68465773 11.72960818 6.09084378 2.64433144 5.79333583 10.21697133 4.60242997 11.76016171 7.49302321 4.55959784 5.81236442 8.83121273 4.59343126 16.72555848 8.03641675 2.60091231 14.97234494 5.69249341 0.86163360 14.93261472 2.28136504 2.55988990 4.50483299 5.86188466 0.64266397 4.48499169 2.34097474 2.77484912 14.92142408 0.50304383 0.87074487 15.13282719 8.29616420 2.55956452 4.48779200 0.44509786 0.64537188 4.53377982 7.74222969 6.57984863 15.02912957 5.73336267 4.72166305 14.94177318 2.26229092 6.39047289 4.51413302 5.86592880 4.47679428 4.49108390 2.33966235 6.60556346 14.93561385 0.47702877 4.54717235 15.08972504 8.04785624 6.39205088 4.48786621 0.44408241 4.47530305 4.52444079 7.74491722 0.09547433 15.03832602 1.63126816 7.15076475 4.43107372 6.51835234 1.40107906 4.39554284 1.68893950 2.01002569 15.03617532 1.15587798 0.45720752 15.87590423 7.79258046 7.14993338 4.39920323 1.09718653 1.40711643 4.44205314 7.09252587 7.25739365 15.73346766 5.72362637 3.93874244 15.05268041 1.63297275 3.31889221 4.42091133 6.51526773 5.23491787 4.40143878 1.68708850 5.84471227 15.03627865 1.14044789 3.31840024 4.39929112 1.09694702 5.23633348 4.43777529 7.09358738 3.44160687 18.75443479 6.98038028 3.54756295 17.37966103 6.86609053 6.11805129 17.13392244 7.81906337 2.55510406 17.25948872 4.23062637 4.21980188 17.23678328 9.49532750 1.10194558 16.88182671 6.09635962 3.29669727 20.04485002 7.20325026 4.28910083 18.42538186 5.53418998 -------------------------------------------------------------------------------------------------------- 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 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. 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 2350 Maximum index for augmentation-charges 4209 (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) : 0.2095679E+04 (-0.1161027E+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 = 23044.06655115 -Hartree energ DENC = -37221.87732490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.07168856 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01677909 eigenvalues EBANDS = -536.68595039 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2095.67909641 eV energy without entropy = 2095.66231731 energy(sigma->0) = 2095.67350338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2232714E+04 (-0.2141494E+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 = 23044.06655115 -Hartree energ DENC = -37221.87732490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.07168856 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00917765 eigenvalues EBANDS = -2769.39213515 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.03468979 eV energy without entropy = -137.04386744 energy(sigma->0) = -137.03774901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3259376E+03 (-0.3212316E+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 = 23044.06655115 -Hartree energ DENC = -37221.87732490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.07168856 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02535656 eigenvalues EBANDS = -3095.29521952 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.97230837 eV energy without entropy = -462.94695181 energy(sigma->0) = -462.96385619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1286632E+02 (-0.1281124E+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 = 23044.06655115 -Hartree energ DENC = -37221.87732490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.07168856 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02547365 eigenvalues EBANDS = -3108.16142169 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.83862763 eV energy without entropy = -475.81315399 energy(sigma->0) = -475.83013642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.4878831E+00 (-0.4876354E+00) number of electron 325.9999715 magnetization augmentation part 12.2827144 magnetization Broyden mixing: rms(total) = 0.43329E+01 rms(broyden)= 0.43298E+01 rms(prec ) = 0.45267E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37221.87732490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.07168856 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02547097 eigenvalues EBANDS = -3108.64930747 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.32651074 eV energy without entropy = -476.30103976 energy(sigma->0) = -476.31802041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2960413E+02 (-0.1486435E+02) number of electron 325.9999757 magnetization augmentation part 9.0184777 magnetization Broyden mixing: rms(total) = 0.29809E+01 rms(broyden)= 0.29782E+01 rms(prec ) = 0.30856E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8039 0.8039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37620.66862438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.85276559 PAW double counting = 20010.67059174 -19342.05753281 entropy T*S EENTRO = -0.07108405 eigenvalues EBANDS = -2700.39692053 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.72237908 eV energy without entropy = -446.65129503 energy(sigma->0) = -446.69868440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.4318726E+00 (-0.6812586E+01) number of electron 325.9999758 magnetization augmentation part 9.3314305 magnetization Broyden mixing: rms(total) = 0.16288E+01 rms(broyden)= 0.16262E+01 rms(prec ) = 0.17223E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9117 1.2231 0.6003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37648.57809756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.79802578 PAW double counting = 26090.29153795 -25420.76468942 entropy T*S EENTRO = -0.02322625 eigenvalues EBANDS = -2674.96248235 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.29050649 eV energy without entropy = -446.26728025 energy(sigma->0) = -446.28276441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2109382E+01 (-0.6804462E+00) number of electron 325.9999754 magnetization augmentation part 9.0005802 magnetization Broyden mixing: rms(total) = 0.97558E+00 rms(broyden)= 0.97230E+00 rms(prec ) = 0.10249E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0015 1.3928 1.1199 0.4920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37673.50492623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.65347808 PAW double counting = 30681.00926722 -30011.96710144 entropy T*S EENTRO = 0.02613905 eigenvalues EBANDS = -2651.34640671 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18112467 eV energy without entropy = -444.20726372 energy(sigma->0) = -444.18983769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.7748584E+00 (-0.9139139E+00) number of electron 325.9999754 magnetization augmentation part 8.8918451 magnetization Broyden mixing: rms(total) = 0.93394E+00 rms(broyden)= 0.93012E+00 rms(prec ) = 0.99553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8934 1.5516 1.1047 0.4585 0.4585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37684.40973875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.49044688 PAW double counting = 33306.27653840 -32637.28750439 entropy T*S EENTRO = -0.08476712 eigenvalues EBANDS = -2641.33966667 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.40626628 eV energy without entropy = -443.32149916 energy(sigma->0) = -443.37801057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.6644682E-01 (-0.1591058E+01) number of electron 325.9999749 magnetization augmentation part 9.2120423 magnetization Broyden mixing: rms(total) = 0.60093E+00 rms(broyden)= 0.59638E+00 rms(prec ) = 0.62847E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8921 1.8530 0.8527 0.8527 0.5911 0.3109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37695.96941785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.78792827 PAW double counting = 33937.75943217 -33268.40504257 entropy T*S EENTRO = -0.02470154 eigenvalues EBANDS = -2630.56933694 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.47271310 eV energy without entropy = -443.44801156 energy(sigma->0) = -443.46447925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2895223E+00 (-0.2144155E+00) number of electron 325.9999753 magnetization augmentation part 9.3766232 magnetization Broyden mixing: rms(total) = 0.32000E+00 rms(broyden)= 0.31689E+00 rms(prec ) = 0.35632E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9323 2.2198 0.9247 0.9247 0.5957 0.5957 0.3334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37708.87018808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.03002071 PAW double counting = 34717.93268590 -34048.57486033 entropy T*S EENTRO = -0.05535894 eigenvalues EBANDS = -2618.59391543 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.18319082 eV energy without entropy = -443.12783188 energy(sigma->0) = -443.16473784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.7250315E-02 (-0.1465122E+00) number of electron 325.9999752 magnetization augmentation part 9.1110020 magnetization Broyden mixing: rms(total) = 0.40335E+00 rms(broyden)= 0.40117E+00 rms(prec ) = 0.43878E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9625 2.3049 1.3366 0.9107 0.8081 0.5339 0.5339 0.3094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37717.83641362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33521738 PAW double counting = 35448.35699262 -34779.17146310 entropy T*S EENTRO = -0.01154685 eigenvalues EBANDS = -2610.81165292 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.19044114 eV energy without entropy = -443.17889429 energy(sigma->0) = -443.18659219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1181679E+00 (-0.1481765E+00) number of electron 325.9999755 magnetization augmentation part 9.2799072 magnetization Broyden mixing: rms(total) = 0.23245E+00 rms(broyden)= 0.22927E+00 rms(prec ) = 0.26609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9588 2.2936 1.6571 0.8482 0.8482 0.7285 0.4937 0.4937 0.3073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37721.19344003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.59502760 PAW double counting = 35393.19039079 -34723.87531632 entropy T*S EENTRO = -0.02979275 eigenvalues EBANDS = -2607.70756792 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.07227328 eV energy without entropy = -443.04248053 energy(sigma->0) = -443.06234236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.4657153E-01 (-0.2425260E-01) number of electron 325.9999756 magnetization augmentation part 9.1614502 magnetization Broyden mixing: rms(total) = 0.15333E+00 rms(broyden)= 0.15181E+00 rms(prec ) = 0.16673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9006 2.2935 1.7209 0.8389 0.7215 0.7215 0.6138 0.4472 0.4472 0.3013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37718.17280068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68060147 PAW double counting = 35346.74679871 -34677.40852812 entropy T*S EENTRO = 0.02363333 eigenvalues EBANDS = -2610.84383181 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.02570175 eV energy without entropy = -443.04933508 energy(sigma->0) = -443.03357952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1754332E-01 (-0.1523917E-01) number of electron 325.9999754 magnetization augmentation part 9.1576163 magnetization Broyden mixing: rms(total) = 0.40750E+00 rms(broyden)= 0.40490E+00 rms(prec ) = 0.43666E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8903 2.2262 1.9535 0.8496 0.8496 0.9378 0.6641 0.4658 0.4658 0.3143 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37716.97172795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65423513 PAW double counting = 35288.50152774 -34619.12342399 entropy T*S EENTRO = -0.06767706 eigenvalues EBANDS = -2611.98460431 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.04324507 eV energy without entropy = -442.97556801 energy(sigma->0) = -443.02068605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.1218881E-01 (-0.2395748E-01) number of electron 325.9999756 magnetization augmentation part 9.2558256 magnetization Broyden mixing: rms(total) = 0.17420E+00 rms(broyden)= 0.17070E+00 rms(prec ) = 0.19790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9578 2.3801 2.3801 0.9763 0.9763 0.8542 0.8542 0.6842 0.4808 0.4808 0.3108 0.1580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37716.58446474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61983622 PAW double counting = 35218.27573404 -34548.84391588 entropy T*S EENTRO = 0.00150255 eigenvalues EBANDS = -2612.44817382 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.03105626 eV energy without entropy = -443.03255881 energy(sigma->0) = -443.03155711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.8833892E-02 (-0.1140881E-01) number of electron 325.9999755 magnetization augmentation part 9.1739484 magnetization Broyden mixing: rms(total) = 0.90490E-01 rms(broyden)= 0.89039E-01 rms(prec ) = 0.97771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9317 2.3879 2.3879 0.9222 0.9222 0.9980 0.9980 0.7140 0.5102 0.5102 0.3141 0.3560 0.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37713.25433983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66471123 PAW double counting = 35140.60450012 -34471.14745711 entropy T*S EENTRO = 0.00235290 eigenvalues EBANDS = -2615.84041504 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.02222237 eV energy without entropy = -443.02457527 energy(sigma->0) = -443.02300667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.5686665E-02 (-0.8039384E-03) number of electron 325.9999755 magnetization augmentation part 9.1811705 magnetization Broyden mixing: rms(total) = 0.12235E+00 rms(broyden)= 0.12222E+00 rms(prec ) = 0.13340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9512 2.4859 2.4859 1.0085 1.0085 1.1368 0.7325 0.7325 0.7594 0.5581 0.5581 0.3113 0.4290 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37713.30004813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68014762 PAW double counting = 35134.19210959 -34464.73887742 entropy T*S EENTRO = 0.01003734 eigenvalues EBANDS = -2615.81970339 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.02790903 eV energy without entropy = -443.03794637 energy(sigma->0) = -443.03125481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.3260033E-02 (-0.2025199E-02) number of electron 325.9999755 magnetization augmentation part 9.1927686 magnetization Broyden mixing: rms(total) = 0.60339E-01 rms(broyden)= 0.58397E-01 rms(prec ) = 0.63889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9707 2.5499 2.1630 1.4558 1.4558 0.9163 0.9163 0.7617 0.7617 0.6177 0.5521 0.5521 0.3115 0.4170 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37712.59264300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68746399 PAW double counting = 35101.86096857 -34432.39888941 entropy T*S EENTRO = -0.02576132 eigenvalues EBANDS = -2616.50421320 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.02464900 eV energy without entropy = -442.99888769 energy(sigma->0) = -443.01606190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.7081295E-02 (-0.8680225E-03) number of electron 325.9999755 magnetization augmentation part 9.2025621 magnetization Broyden mixing: rms(total) = 0.85274E-01 rms(broyden)= 0.84761E-01 rms(prec ) = 0.93949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9899 2.7517 2.0929 2.0929 1.0153 1.0153 0.9315 0.9315 0.7320 0.7320 0.5610 0.5610 0.5313 0.4304 0.3114 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37712.41933751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70426212 PAW double counting = 35118.09358982 -34448.64414294 entropy T*S EENTRO = -0.00007215 eigenvalues EBANDS = -2616.71445499 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.03173030 eV energy without entropy = -443.03165815 energy(sigma->0) = -443.03170625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.1876346E-02 (-0.5734900E-03) number of electron 325.9999755 magnetization augmentation part 9.1828947 magnetization Broyden mixing: rms(total) = 0.11527E-01 rms(broyden)= 0.96940E-02 rms(prec ) = 0.10974E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0101 2.9027 2.2786 1.6182 1.2534 1.2534 1.0277 1.0277 0.7522 0.7522 0.5720 0.5720 0.6655 0.5886 0.3114 0.4274 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37711.15743390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70732251 PAW double counting = 35109.43825220 -34439.99038694 entropy T*S EENTRO = -0.01885331 eigenvalues EBANDS = -2617.95717987 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.02985395 eV energy without entropy = -443.01100064 energy(sigma->0) = -443.02356951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.4806873E-02 (-0.5153484E-03) number of electron 325.9999754 magnetization augmentation part 9.1740033 magnetization Broyden mixing: rms(total) = 0.99447E-01 rms(broyden)= 0.98972E-01 rms(prec ) = 0.10759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0858 3.2223 2.4411 2.4411 1.4103 1.4103 0.9123 0.9123 0.8593 0.8593 0.7084 0.7084 0.5604 0.5604 0.5569 0.3114 0.4257 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37710.17360270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69441984 PAW double counting = 35104.96725542 -34435.51505746 entropy T*S EENTRO = -0.03648462 eigenvalues EBANDS = -2618.91961668 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.03466082 eV energy without entropy = -442.99817621 energy(sigma->0) = -443.02249929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2006295E-02 (-0.3256057E-03) number of electron 325.9999755 magnetization augmentation part 9.1758997 magnetization Broyden mixing: rms(total) = 0.20914E-01 rms(broyden)= 0.19922E-01 rms(prec ) = 0.22217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0944 3.7547 2.5067 2.5067 1.2588 1.2588 1.0461 1.0461 0.9091 0.7484 0.7484 0.6635 0.6635 0.5608 0.5608 0.5723 0.3114 0.4244 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37709.66886588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70325725 PAW double counting = 35117.42527662 -34447.97952038 entropy T*S EENTRO = -0.01952248 eigenvalues EBANDS = -2619.44170502 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.03265453 eV energy without entropy = -443.01313205 energy(sigma->0) = -443.02614704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2662706E-02 (-0.1238051E-03) number of electron 325.9999755 magnetization augmentation part 9.1819346 magnetization Broyden mixing: rms(total) = 0.79523E-02 rms(broyden)= 0.74714E-02 rms(prec ) = 0.82096E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1094 4.1920 2.5332 2.4491 1.5868 1.0800 1.0800 1.0725 1.0725 0.7908 0.7908 0.6338 0.6338 0.6611 0.5458 0.5458 0.3114 0.5152 0.4260 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37709.57544938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70400080 PAW double counting = 35117.51298659 -34448.06704960 entropy T*S EENTRO = -0.01657149 eigenvalues EBANDS = -2619.54165951 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.03531724 eV energy without entropy = -443.01874575 energy(sigma->0) = -443.02979341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1672 total energy-change (2. order) :-0.8145465E-03 (-0.1772138E-04) number of electron 325.9999755 magnetization augmentation part 9.1835099 magnetization Broyden mixing: rms(total) = 0.18710E-01 rms(broyden)= 0.18634E-01 rms(prec ) = 0.20246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1792 5.1649 2.7650 2.3806 1.6938 1.2210 1.0371 1.0371 1.0116 1.0116 0.8617 0.8617 0.6775 0.6775 0.3114 0.5591 0.5591 0.6366 0.4249 0.5331 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37709.39768841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70054162 PAW double counting = 35117.39768049 -34447.95072319 entropy T*S EENTRO = -0.01398003 eigenvalues EBANDS = -2619.72038761 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.03613178 eV energy without entropy = -443.02215175 energy(sigma->0) = -443.03147177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2497875E-03 (-0.1768432E-04) number of electron 325.9999755 magnetization augmentation part 9.1858778 magnetization Broyden mixing: rms(total) = 0.11470E-01 rms(broyden)= 0.11454E-01 rms(prec ) = 0.12572E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2530 5.9518 2.8092 2.3263 2.3263 1.5401 1.1496 1.1496 1.0109 1.0109 0.8376 0.8376 0.8111 0.6634 0.6634 0.6701 0.5570 0.5570 0.3114 0.4250 0.5467 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37709.20136361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69630939 PAW double counting = 35118.02147849 -34448.57424244 entropy T*S EENTRO = -0.01541356 eigenvalues EBANDS = -2619.91157521 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.03638157 eV energy without entropy = -443.02096801 energy(sigma->0) = -443.03124372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3028305E-03 (-0.1801928E-04) number of electron 325.9999755 magnetization augmentation part 9.1836154 magnetization Broyden mixing: rms(total) = 0.37694E-02 rms(broyden)= 0.35261E-02 rms(prec ) = 0.38378E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2539 6.3467 2.5936 2.4836 2.4836 1.6136 1.1035 1.1035 0.9328 0.9328 0.9122 0.9122 0.8244 0.8244 0.6647 0.6647 0.3114 0.5567 0.5567 0.6409 0.4250 0.5405 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37708.96668729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69532446 PAW double counting = 35117.42964113 -34447.98232144 entropy T*S EENTRO = -0.01846572 eigenvalues EBANDS = -2620.14260090 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.03668440 eV energy without entropy = -443.01821868 energy(sigma->0) = -443.03052916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.1069669E-03 (-0.1263653E-05) number of electron 325.9999755 magnetization augmentation part 9.1839462 magnetization Broyden mixing: rms(total) = 0.38834E-02 rms(broyden)= 0.38714E-02 rms(prec ) = 0.41984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2547 6.4854 2.7205 2.4554 2.4554 1.6260 1.0680 1.0680 1.0787 1.0787 0.9827 0.9827 0.7990 0.7990 0.6616 0.6616 0.6904 0.6904 0.5576 0.5576 0.3114 0.5431 0.4250 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37708.94362779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69552608 PAW double counting = 35117.17738513 -34447.72979540 entropy T*S EENTRO = -0.01853277 eigenvalues EBANDS = -2620.16617198 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.03679137 eV energy without entropy = -443.01825860 energy(sigma->0) = -443.03061378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.2497976E-04 (-0.6012554E-06) number of electron 325.9999755 magnetization augmentation part 9.1837399 magnetization Broyden mixing: rms(total) = 0.27752E-02 rms(broyden)= 0.27748E-02 rms(prec ) = 0.30168E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2574 6.7050 2.6855 2.3706 2.1435 2.0347 1.1444 1.1444 1.0942 1.0942 0.9401 0.9401 0.8523 0.8523 0.8298 0.8298 0.6645 0.6645 0.3114 0.5573 0.5573 0.4250 0.6358 0.5418 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37708.90192628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69541826 PAW double counting = 35117.39027753 -34447.94256364 entropy T*S EENTRO = -0.01834023 eigenvalues EBANDS = -2620.20810735 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.03681635 eV energy without entropy = -443.01847612 energy(sigma->0) = -443.03070294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.2006371E-04 (-0.2353293E-06) number of electron 325.9999755 magnetization augmentation part 9.1835884 magnetization Broyden mixing: rms(total) = 0.18635E-02 rms(broyden)= 0.18611E-02 rms(prec ) = 0.20391E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3238 7.1339 3.0954 2.4363 2.4363 1.6963 1.6963 1.2425 1.2425 1.0968 1.0968 1.0385 1.0385 0.8318 0.8318 0.6641 0.6641 0.8396 0.8083 0.3114 0.5573 0.5573 0.6527 0.4250 0.5424 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37708.88285839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69602997 PAW double counting = 35117.84482003 -34448.39742696 entropy T*S EENTRO = -0.01815659 eigenvalues EBANDS = -2620.22766983 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.03683641 eV energy without entropy = -443.01867982 energy(sigma->0) = -443.03078421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.4127302E-04 (-0.5125821E-06) number of electron 325.9999755 magnetization augmentation part 9.1838692 magnetization Broyden mixing: rms(total) = 0.45737E-03 rms(broyden)= 0.43320E-03 rms(prec ) = 0.47881E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 7.4098 3.4688 2.6171 2.2957 1.8549 1.8549 1.2056 1.2056 1.1249 1.1249 1.0532 1.0532 0.8310 0.8310 0.8603 0.8603 0.6640 0.6640 0.7573 0.3114 0.5573 0.5573 0.6566 0.4250 0.5424 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37708.83941623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69608266 PAW double counting = 35118.01939104 -34448.57211219 entropy T*S EENTRO = -0.01783842 eigenvalues EBANDS = -2620.27140989 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.03687768 eV energy without entropy = -443.01903926 energy(sigma->0) = -443.03093154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1155304E-04 (-0.1111524E-06) number of electron 325.9999755 magnetization augmentation part 9.1837908 magnetization Broyden mixing: rms(total) = 0.28221E-03 rms(broyden)= 0.26979E-03 rms(prec ) = 0.29552E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3403 7.4287 3.4806 2.5426 2.5426 1.7860 1.7860 1.3098 1.3098 1.1541 1.1541 1.0784 1.0784 0.8352 0.8352 0.9072 0.9072 0.6643 0.6643 0.7608 0.7608 0.3114 0.5573 0.5573 0.4250 0.6491 0.5422 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37708.81596547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69595915 PAW double counting = 35118.11410937 -34448.66680015 entropy T*S EENTRO = -0.01772474 eigenvalues EBANDS = -2620.29489275 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.03688924 eV energy without entropy = -443.01916449 energy(sigma->0) = -443.03098099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5351227E-05 (-0.5448444E-07) number of electron 325.9999755 magnetization augmentation part 9.1837908 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23044.06655115 -Hartree energ DENC = -37708.79910114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69580796 PAW double counting = 35117.90570696 -34448.45835498 entropy T*S EENTRO = -0.01776268 eigenvalues EBANDS = -2620.31161606 atomic energy EATOM = 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0.113E+02 -.170E+02 -.447E+02 -.503E-03 0.960E-03 -.233E-02 0.216E+03 -.739E+03 0.323E+01 -.251E+03 0.752E+03 0.672E+01 0.351E+02 -.123E+02 -.964E+01 0.135E-02 0.137E-02 0.707E-03 0.535E+02 -.819E+03 -.893E+02 -.555E+02 0.840E+03 0.918E+02 0.217E+01 -.245E+02 -.270E+01 0.579E-03 -.270E-02 -.981E-03 -.199E+03 -.854E+03 0.258E+03 0.206E+03 0.865E+03 -.266E+03 -.591E+01 -.118E+02 0.769E+01 -.138E-02 -.179E-02 0.316E-02 ----------------------------------------------------------------------------------------------- -.102E+03 0.410E+02 0.273E+02 0.284E-13 -.216E-11 0.000E+00 0.102E+03 -.410E+02 -.272E+02 0.690E-03 0.195E-01 -.949E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50361 7.78477 0.68105 0.000743 -0.002219 0.019971 6.50759 9.75602 4.81639 -0.003086 0.006824 0.009414 0.75531 7.78084 2.08900 0.002663 -0.005796 -0.017356 0.75803 9.70702 3.44455 -0.008588 0.008666 -0.011928 6.56865 13.72356 4.73810 0.032054 -0.302249 -0.296391 0.79037 13.61045 3.32136 -0.020327 -0.028977 0.084787 6.49757 11.61425 0.71528 -0.017010 0.043090 -0.000341 6.47569 5.81227 4.79135 0.000063 -0.006083 -0.013216 0.75974 11.60956 2.08559 0.010230 0.000724 -0.010539 0.72750 5.79417 3.40229 0.001059 -0.014862 0.010166 2.65715 16.61007 5.64404 -2.006403 0.352744 0.938215 6.50588 7.79692 6.11941 0.001741 0.002360 0.016767 6.50819 9.72407 10.17541 -0.006120 0.008133 0.010768 0.75701 7.81558 7.52143 0.000923 0.000401 -0.008973 0.76526 9.79945 8.80686 0.000169 0.000122 -0.008280 6.52492 13.60403 10.29456 -0.015870 -0.088997 -0.145661 0.77512 13.71950 8.90303 -0.272965 -2.655319 1.430068 6.51895 11.75614 6.08494 0.003313 -0.035424 0.010291 6.47562 5.79317 10.21563 0.006426 -0.012928 -0.009579 0.76729 11.78539 7.49460 -0.022467 -0.020526 -0.000819 0.72904 5.81867 8.83233 0.005058 -0.012652 0.002556 2.67154 7.78471 0.68214 0.003483 -0.001763 0.022028 2.67784 9.74303 4.81015 0.006389 0.014769 -0.011374 4.58813 7.78688 2.08798 0.001150 0.008451 -0.014423 4.59516 9.71488 3.44373 0.001752 0.016555 0.001071 2.69875 13.65631 4.70723 0.014439 -0.447306 -0.444462 4.64198 13.68265 3.36917 0.062179 -0.258755 0.018423 2.69496 11.60955 0.73070 0.012705 0.041218 0.002330 2.64310 5.80569 4.79046 0.005793 -0.011451 -0.026270 4.60478 11.65058 2.13241 -0.016421 -0.034900 0.011251 4.55962 5.79948 3.40224 0.003982 -0.007622 0.017870 2.67004 7.78862 6.11835 0.000813 0.011162 0.026266 2.68266 9.72563 10.17985 0.001778 0.010067 0.010324 4.58749 7.80344 7.51436 0.006568 -0.001284 -0.020181 4.59513 9.77823 8.80223 -0.006448 -0.001906 0.007420 2.68995 13.59645 10.31495 -0.059056 -0.084173 -0.150125 4.59066 13.68264 8.90280 -0.016267 -0.180093 0.286135 2.68466 11.72961 6.09084 0.011415 -0.019510 0.044865 2.64433 5.79334 10.21697 0.003039 -0.014907 -0.011489 4.60243 11.76016 7.49302 0.003776 0.025129 -0.014498 4.55960 5.81236 8.83121 0.002423 -0.013812 0.006840 4.59343 16.72556 8.03642 0.789934 -0.311183 0.586207 2.60091 14.97234 5.69249 0.818963 0.687483 -0.078997 0.86163 14.93261 2.28137 0.016722 0.029664 0.027467 2.55989 4.50483 5.86188 0.002584 0.017109 -0.000276 0.64266 4.48499 2.34097 -0.001462 0.009980 -0.002916 2.77485 14.92142 0.50304 0.047541 0.048822 0.038033 0.87074 15.13283 8.29616 0.180251 3.559906 -1.701798 2.55956 4.48779 0.44510 -0.000639 0.009712 0.000565 0.64537 4.53378 7.74223 -0.000468 0.009576 -0.003901 6.57985 15.02913 5.73336 -0.165217 0.249397 0.279337 4.72166 14.94177 2.26229 -0.053090 0.156001 0.136253 6.39047 4.51413 5.86593 0.000749 0.013517 -0.001111 4.47679 4.49108 2.33966 -0.001182 0.014381 -0.000183 6.60556 14.93561 0.47703 0.012611 0.039894 0.033082 4.54717 15.08973 8.04786 -0.148775 0.259527 -0.187284 6.39205 4.48787 0.44408 -0.001973 0.012599 0.000844 4.47530 4.52444 7.74492 -0.000212 0.009575 -0.003828 0.09547 15.03833 1.63127 -0.013531 -0.012050 -0.009425 7.15076 4.43107 6.51835 0.001463 -0.005569 -0.002240 1.40108 4.39554 1.68894 0.002071 -0.005080 0.000306 2.01003 15.03618 1.15588 -0.006246 -0.013192 -0.024219 0.45721 15.87590 7.79258 0.194826 -0.740322 0.433888 7.14993 4.39920 1.09719 0.001170 -0.006556 -0.004587 1.40712 4.44205 7.09253 -0.000362 -0.006961 0.002397 7.25739 15.73347 5.72363 0.087925 0.095426 -0.181129 3.93874 15.05268 1.63297 -0.041131 -0.018229 -0.046005 3.31889 4.42091 6.51527 0.004014 -0.006210 -0.002757 5.23492 4.40144 1.68709 0.000808 -0.004622 0.002002 5.84471 15.03628 1.14045 0.022880 0.003122 -0.043042 3.31840 4.39929 1.09695 -0.000961 -0.004494 -0.002505 5.23633 4.43778 7.09359 0.002142 -0.008552 0.001058 3.44161 18.75443 6.98038 -0.786308 2.896468 0.801586 3.54756 17.37966 6.86609 0.126408 0.474801 0.094165 6.11805 17.13392 7.81906 0.134851 0.099721 -0.129867 2.55510 17.25949 4.23063 0.387076 -0.297246 -1.331299 4.21980 17.23678 9.49533 -0.159774 0.047956 -0.039847 1.10195 16.88183 6.09636 -0.410880 -0.013092 0.313048 3.29670 20.04485 7.20325 0.225015 -3.187712 -0.203742 4.28910 18.42538 5.53419 0.997108 -0.390466 -0.521201 ----------------------------------------------------------------------------------- total drift: 0.056957 0.010522 0.094882 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.0368945875 eV energy without entropy= -443.0191319124 energy(sigma->0) = -443.03097370 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.927 0.061 1.712 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.704 0.928 0.170 1.802 6 0.709 0.929 0.151 1.789 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 0.917 0.149 1.771 11 0.630 0.954 0.484 2.068 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.923 0.057 1.705 15 0.723 0.920 0.060 1.703 16 0.713 0.921 0.151 1.785 17 0.705 0.957 0.229 1.891 18 0.726 0.920 0.056 1.701 19 0.706 0.918 0.149 1.773 20 0.726 0.918 0.055 1.699 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.928 0.061 1.713 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.706 0.926 0.168 1.800 27 0.709 0.922 0.152 1.783 28 0.725 0.940 0.059 1.724 29 0.706 0.915 0.148 1.770 30 0.726 0.933 0.058 1.717 31 0.706 0.916 0.148 1.770 32 0.725 0.927 0.057 1.709 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 0.712 0.922 0.152 1.786 37 0.705 0.910 0.165 1.780 38 0.724 0.924 0.057 1.705 39 0.706 0.918 0.149 1.773 40 0.724 0.919 0.056 1.699 41 0.706 0.916 0.149 1.770 42 0.628 0.961 0.493 2.082 43 1.242 2.964 0.006 4.212 44 1.247 2.937 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.229 3.014 0.008 4.251 49 1.247 2.931 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.241 2.955 0.010 4.206 52 1.246 2.941 0.009 4.196 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.247 2.935 0.009 4.191 56 1.236 2.972 0.005 4.213 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 0.138 0.005 0.000 0.144 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.093 0.003 0.000 0.096 74 1.005 2.087 0.009 3.102 75 1.473 3.755 0.006 5.233 76 1.477 3.758 0.007 5.241 77 1.475 3.748 0.006 5.229 78 1.470 3.760 0.004 5.235 79 1.479 3.649 0.002 5.130 80 1.502 3.594 0.002 5.098 -------------------------------------------------- tot 61.78 110.46 5.09 177.33 total amount of memory used by VASP MPI-rank0 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. 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): 835.099 User time (sec): 833.155 System time (sec): 1.944 Elapsed time (sec): 835.214 Maximum memory used (kb): 1591000. Average memory used (kb): N/A Minor page faults: 189085 Major page faults: 0 Voluntary context switches: 9103