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 14:41:35 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 3 2.37 24 2.37 19 2.38 2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.856 0.541 0.436- 51 1.67 6 2.35 27 2.35 18 2.38 6 0.103 0.537 0.307- 44 1.69 5 2.35 26 2.35 9 2.36 7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.192- 4 2.34 28 2.36 7 2.36 6 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.325 0.656 0.521- 76 1.58 43 1.58 78 1.60 74 1.76 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.39 16 0.849 0.537 0.948- 55 1.69 17 2.35 37 2.36 7 2.37 17 0.100 0.542 0.824- 48 1.65 16 2.35 36 2.35 20 2.42 18 0.850 0.464 0.562- 20 2.37 2 2.37 40 2.37 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.465 0.692- 18 2.37 38 2.37 15 2.39 17 2.42 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 2.37 3 2.37 39 2.38 23 0.349 0.385 0.444- 25 2.35 4 2.35 32 2.36 38 2.38 24 0.599 0.307 0.193- 25 2.36 1 2.37 22 2.37 31 2.38 25 0.600 0.383 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.354 0.539 0.433- 43 1.68 27 2.35 6 2.35 38 2.39 27 0.607 0.539 0.310- 52 1.69 26 2.35 5 2.35 30 2.37 28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.601 0.459 0.195- 25 2.34 7 2.35 28 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.348 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.36 15 2.36 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.349 0.537 0.950- 47 1.69 37 2.35 28 2.35 17 2.35 37 0.597 0.540 0.824- 56 1.69 36 2.35 16 2.36 40 2.39 38 0.350 0.464 0.563- 40 2.37 20 2.37 23 2.38 26 2.39 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.692- 38 2.37 18 2.37 35 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.607 0.660 0.740- 77 1.58 75 1.58 56 1.60 74 1.78 43 0.355 0.594 0.519- 11 1.58 26 1.68 44 0.112 0.590 0.211- 59 1.01 6 1.69 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 0.363 0.589 0.046- 62 1.01 36 1.69 48 0.133 0.601 0.762- 63 0.97 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.855 0.594 0.529- 66 0.98 5 1.67 52 0.614 0.591 0.212- 67 1.01 27 1.69 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 1.69 56 0.592 0.597 0.743- 42 1.60 37 1.69 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 0.593 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 0.263 0.594 0.106- 47 1.01 63 0.046 0.623 0.724- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.945 0.621 0.523- 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 0.435 0.751 0.653- 79 0.99 74 0.478 0.687 0.619- 80 1.56 11 1.76 42 1.78 75 0.803 0.677 0.720- 42 1.58 76 0.341 0.678 0.385- 11 1.58 77 0.549 0.681 0.871- 42 1.58 78 0.130 0.669 0.564- 11 1.60 79 0.423 0.789 0.674- 73 0.99 80 0.580 0.720 0.523- 74 1.56 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) 0.848613820 0.307326500 0.063182600 0.849144640 0.385169510 0.444250560 0.098566060 0.307134900 0.192563690 0.098649000 0.383307910 0.317934610 0.856342490 0.541190870 0.436196800 0.103087450 0.537391500 0.307407860 0.848054390 0.458594760 0.066160330 0.845119400 0.229487130 0.442029610 0.099366060 0.458454130 0.191815420 0.094948810 0.228726450 0.314043360 0.325382840 0.656245360 0.521261950 0.849015730 0.307802830 0.564914580 0.849233050 0.383930760 0.938880170 0.098793530 0.308422340 0.693793740 0.099687890 0.386600190 0.813052420 0.849110920 0.537272680 0.948499660 0.099726430 0.542045390 0.824028050 0.850440320 0.464030300 0.562094360 0.845139430 0.228700100 0.942518140 0.099245130 0.465221790 0.691696490 0.095218020 0.229655940 0.815023180 0.348686790 0.307315110 0.063244490 0.349321120 0.384905610 0.443579330 0.598699470 0.307427010 0.192616860 0.599715300 0.383459020 0.318308540 0.353922730 0.539393450 0.432742720 0.606511490 0.538981230 0.309847500 0.351538700 0.458578690 0.067527320 0.345011430 0.229254100 0.441853770 0.600791890 0.459355250 0.195080740 0.595114030 0.228975510 0.314073610 0.348458050 0.307568080 0.564810110 0.349923240 0.384048780 0.939421950 0.598727740 0.308064730 0.693140030 0.599499530 0.386076310 0.812509570 0.348594190 0.536708410 0.950483370 0.596961010 0.539801460 0.824148830 0.350063260 0.463511940 0.563316270 0.345125710 0.228697830 0.942669080 0.600670240 0.464550910 0.691533810 0.595067350 0.229436000 0.814956840 0.607161170 0.659614710 0.740393920 0.354767800 0.594312990 0.519195830 0.111967450 0.589867160 0.211317440 0.334076720 0.177888040 0.540940520 0.083780280 0.177001930 0.215955680 0.363219350 0.589051820 0.046381550 0.132558790 0.600712930 0.762059340 0.333915910 0.177092120 0.041080790 0.084121690 0.178855530 0.714382950 0.854631430 0.593915640 0.529295270 0.613962550 0.590530710 0.211573520 0.833904210 0.178194190 0.541307880 0.584125900 0.177271920 0.215907510 0.862011040 0.589729680 0.044188510 0.591574280 0.596550400 0.742582250 0.834030720 0.177125700 0.040999180 0.583952890 0.178527770 0.714617120 0.012384490 0.593488520 0.150709380 0.933193940 0.174959970 0.601482080 0.182867800 0.173547220 0.155831540 0.262684450 0.593511130 0.105736040 0.045934110 0.623347130 0.723989560 0.933053580 0.173669220 0.101196010 0.183619520 0.175336580 0.654474500 0.944805790 0.621012070 0.523138320 0.513674370 0.593870610 0.151207440 0.433226510 0.174583850 0.601175370 0.683121220 0.173774640 0.155712950 0.762845900 0.593747770 0.104653190 0.433000150 0.173685660 0.101219810 0.683377530 0.175172740 0.654569560 0.434931320 0.750690530 0.653290250 0.477955750 0.686695750 0.618924430 0.803213980 0.677451970 0.720145380 0.341366410 0.677815060 0.384534190 0.549306490 0.681058370 0.871406690 0.129814740 0.668843760 0.564045420 0.422820340 0.788693020 0.674410550 0.579793390 0.720414700 0.523007080 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) 0.84861382 0.30732650 0.06318260 0.84914464 0.38516951 0.44425056 0.09856606 0.30713490 0.19256369 0.09864900 0.38330791 0.31793461 0.85634249 0.54119087 0.43619680 0.10308745 0.53739150 0.30740786 0.84805439 0.45859476 0.06616033 0.84511940 0.22948713 0.44202961 0.09936606 0.45845413 0.19181542 0.09494881 0.22872645 0.31404336 0.32538284 0.65624536 0.52126195 0.84901573 0.30780283 0.56491458 0.84923305 0.38393076 0.93888017 0.09879353 0.30842234 0.69379374 0.09968789 0.38660019 0.81305242 0.84911092 0.53727268 0.94849966 0.09972643 0.54204539 0.82402805 0.85044032 0.46403030 0.56209436 0.84513943 0.22870010 0.94251814 0.09924513 0.46522179 0.69169649 0.09521802 0.22965594 0.81502318 0.34868679 0.30731511 0.06324449 0.34932112 0.38490561 0.44357933 0.59869947 0.30742701 0.19261686 0.59971530 0.38345902 0.31830854 0.35392273 0.53939345 0.43274272 0.60651149 0.53898123 0.30984750 0.35153870 0.45857869 0.06752732 0.34501143 0.22925410 0.44185377 0.60079189 0.45935525 0.19508074 0.59511403 0.22897551 0.31407361 0.34845805 0.30756808 0.56481011 0.34992324 0.38404878 0.93942195 0.59872774 0.30806473 0.69314003 0.59949953 0.38607631 0.81250957 0.34859419 0.53670841 0.95048337 0.59696101 0.53980146 0.82414883 0.35006326 0.46351194 0.56331627 0.34512571 0.22869783 0.94266908 0.60067024 0.46455091 0.69153381 0.59506735 0.22943600 0.81495684 0.60716117 0.65961471 0.74039392 0.35476780 0.59431299 0.51919583 0.11196745 0.58986716 0.21131744 0.33407672 0.17788804 0.54094052 0.08378028 0.17700193 0.21595568 0.36321935 0.58905182 0.04638155 0.13255879 0.60071293 0.76205934 0.33391591 0.17709212 0.04108079 0.08412169 0.17885553 0.71438295 0.85463143 0.59391564 0.52929527 0.61396255 0.59053071 0.21157352 0.83390421 0.17819419 0.54130788 0.58412590 0.17727192 0.21590751 0.86201104 0.58972968 0.04418851 0.59157428 0.59655040 0.74258225 0.83403072 0.17712570 0.04099918 0.58395289 0.17852777 0.71461712 0.01238449 0.59348852 0.15070938 0.93319394 0.17495997 0.60148208 0.18286780 0.17354722 0.15583154 0.26268445 0.59351113 0.10573604 0.04593411 0.62334713 0.72398956 0.93305358 0.17366922 0.10119601 0.18361952 0.17533658 0.65447450 0.94480579 0.62101207 0.52313832 0.51367437 0.59387061 0.15120744 0.43322651 0.17458385 0.60117537 0.68312122 0.17377464 0.15571295 0.76284590 0.59374777 0.10465319 0.43300015 0.17368566 0.10121981 0.68337753 0.17517274 0.65456956 0.43493132 0.75069053 0.65329025 0.47795575 0.68669575 0.61892443 0.80321398 0.67745197 0.72014538 0.34136641 0.67781506 0.38453419 0.54930649 0.68105837 0.87140669 0.12981474 0.66884376 0.56404542 0.42282034 0.78869302 0.67441055 0.57979339 0.72041470 0.52300708 position of ions in cartesian coordinates (Angst): 6.50301256 7.78341240 0.68472626 6.50708029 9.75488004 4.81445882 0.75532157 7.77855990 2.08686278 0.75595715 9.70773279 3.44554003 6.56223814 13.70630821 4.72717813 0.78996944 13.61008461 3.33145890 6.49872560 11.61446261 0.71699670 6.47623447 5.81203695 4.79038981 0.76145205 11.61090099 2.07875358 0.72760223 5.79277182 3.40336954 2.49344124 16.62020124 5.64905128 6.50609244 7.79547603 6.12212618 6.50775779 9.72350721 10.17488851 0.75706470 7.81116587 7.51882315 0.76391827 9.79111373 8.81126047 6.50682189 13.60707535 10.27913743 0.76421361 13.72794996 8.93020623 6.51700922 11.75212418 6.09156272 6.47638797 5.79210447 10.21431414 0.76052536 11.78230010 7.49609470 0.72966521 5.81631227 8.83261811 2.67202174 7.78312394 0.68539698 2.67688267 9.74819646 4.80718453 4.58789391 7.78595794 2.08743899 4.59567832 9.71155983 3.44959241 2.71214527 13.66078639 4.68974537 4.64775820 13.65034643 3.35789792 2.69387621 11.61405562 0.73181112 2.64385709 5.80613519 4.78848419 4.60392833 11.63372293 2.11414070 4.56041832 5.79907956 3.40369737 2.67026888 7.78953071 6.12099401 2.68149678 9.72649621 10.18075992 4.58811054 7.80210896 7.51173872 4.59402485 9.77784584 8.80537746 2.67131214 13.59278453 10.30063541 4.57457192 13.67111974 8.93151515 2.68256977 11.73899609 6.10480488 2.64473283 5.79204698 10.21594991 4.60299612 11.76530926 7.49433170 4.56006061 5.81074202 8.83189916 4.65273676 16.70553407 8.02384141 2.71862113 15.05168965 5.62666020 0.85801777 14.93909367 2.29010204 2.56006331 4.50522808 5.86231306 0.64201666 4.48278628 2.34036785 2.78338620 14.91844420 0.50264892 1.01581126 15.21377581 8.25863520 2.55883101 4.48507045 0.44520320 0.64463292 4.52973092 7.74195377 6.54912611 15.04162628 5.73611046 4.70485642 14.95589887 2.29287725 6.39029135 4.51298169 5.86629424 4.47621518 4.48962410 2.33984582 6.60567680 14.93561182 0.47888237 4.53329287 15.10835474 8.04755691 6.39126081 4.48592090 0.44431877 4.47488939 4.52143001 7.74449153 0.09490359 15.03080896 1.63327674 7.15115848 4.43107119 6.51841769 1.40133424 4.39529160 1.68878692 2.01297721 15.03138158 1.14588896 0.35199768 15.78701408 7.84606310 7.15008289 4.39838140 1.09668747 1.40709474 4.44060929 7.09271032 7.24014125 15.72787589 5.66938599 3.93633806 15.04048584 1.63867434 3.31985807 4.42154550 6.51509379 5.23482622 4.40105129 1.68750172 5.84576442 15.03737477 1.13415383 3.31812345 4.39879776 1.09694540 5.23679035 4.43645985 7.09374051 3.33292220 19.01213850 7.07987629 3.66262271 17.39139390 6.70744497 6.15510905 17.15728408 7.80440272 2.61592494 17.16647977 4.16729700 4.20939056 17.24862049 9.44366087 0.99478333 16.93927083 6.11270687 3.24011455 19.97459716 7.30876248 4.44301473 18.24536678 5.66796371 -------------------------------------------------------------------------------------------------------- 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 810252. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9237. 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 2377 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) : 0.2094543E+04 (-0.1161170E+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 = 23140.16291988 -Hartree energ DENC = -37316.66053697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25887242 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00670301 eigenvalues EBANDS = -539.29859768 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2094.54330753 eV energy without entropy = 2094.55001054 energy(sigma->0) = 2094.54554186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2235162E+04 (-0.2143328E+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 = 23140.16291988 -Hartree energ DENC = -37316.66053697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25887242 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00340470 eigenvalues EBANDS = -2774.47027561 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.61826269 eV energy without entropy = -140.62166739 energy(sigma->0) = -140.61939759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3215074E+03 (-0.3183681E+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 = 23140.16291988 -Hartree energ DENC = -37316.66053697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25887242 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00320859 eigenvalues EBANDS = -3095.97743798 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.12562117 eV energy without entropy = -462.12882977 energy(sigma->0) = -462.12669070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1255408E+02 (-0.1249450E+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 = 23140.16291988 -Hartree energ DENC = -37316.66053697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25887242 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00344967 eigenvalues EBANDS = -3108.53176072 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.67970283 eV energy without entropy = -474.68315250 energy(sigma->0) = -474.68085272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.4268170E+00 (-0.4265476E+00) number of electron 325.9999853 magnetization augmentation part 11.8189839 magnetization Broyden mixing: rms(total) = 0.42280E+01 rms(broyden)= 0.42240E+01 rms(prec ) = 0.43818E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37316.66053697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25887242 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00349503 eigenvalues EBANDS = -3108.95862305 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.10651981 eV energy without entropy = -475.11001483 energy(sigma->0) = -475.10768482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2941509E+02 (-0.1252340E+02) number of electron 325.9999865 magnetization augmentation part 9.5086580 magnetization Broyden mixing: rms(total) = 0.24869E+01 rms(broyden)= 0.24860E+01 rms(prec ) = 0.25136E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0760 1.0760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37709.74138037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.05707631 PAW double counting = 19921.54220426 -19252.06014315 entropy T*S EENTRO = 0.00373772 eigenvalues EBANDS = -2705.53771715 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69142830 eV energy without entropy = -445.69516603 energy(sigma->0) = -445.69267421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1575527E+00 (-0.1615487E+01) number of electron 325.9999865 magnetization augmentation part 8.9286631 magnetization Broyden mixing: rms(total) = 0.10502E+01 rms(broyden)= 0.10499E+01 rms(prec ) = 0.10752E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1982 1.1982 1.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37779.44847039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.01111261 PAW double counting = 28354.04721277 -27684.67885700 entropy T*S EENTRO = 0.00332456 eigenvalues EBANDS = -2641.82809765 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.84898101 eV energy without entropy = -445.85230557 energy(sigma->0) = -445.85008920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) : 0.5167533E+00 (-0.1872280E+00) number of electron 325.9999865 magnetization augmentation part 9.1570265 magnetization Broyden mixing: rms(total) = 0.44906E+00 rms(broyden)= 0.44902E+00 rms(prec ) = 0.46268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4765 1.0417 1.0417 2.3460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37793.18430849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.83170456 PAW double counting = 31665.66287525 -30996.00672851 entropy T*S EENTRO = 0.01445558 eigenvalues EBANDS = -2629.69502023 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.33222775 eV energy without entropy = -445.34668333 energy(sigma->0) = -445.33704628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.5518207E-01 (-0.5409406E-01) number of electron 325.9999865 magnetization augmentation part 9.2190731 magnetization Broyden mixing: rms(total) = 0.85657E-01 rms(broyden)= 0.85600E-01 rms(prec ) = 0.90978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4217 2.4866 1.0879 1.0879 1.0243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37841.26942921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00991188 PAW double counting = 34732.29566735 -34062.87293310 entropy T*S EENTRO = 0.01400330 eigenvalues EBANDS = -2585.49905998 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27704568 eV energy without entropy = -445.29104898 energy(sigma->0) = -445.28171345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.7682723E-02 (-0.1230137E-01) number of electron 325.9999865 magnetization augmentation part 9.1799198 magnetization Broyden mixing: rms(total) = 0.51953E-01 rms(broyden)= 0.51914E-01 rms(prec ) = 0.55491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 2.4351 1.5119 0.9787 1.0562 1.0562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37851.79710149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73293286 PAW double counting = 35082.67388231 -34413.22352308 entropy T*S EENTRO = 0.00996736 eigenvalues EBANDS = -2575.72568044 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28472840 eV energy without entropy = -445.29469576 energy(sigma->0) = -445.28805086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.4475817E-02 (-0.1863753E-02) number of electron 325.9999865 magnetization augmentation part 9.1825694 magnetization Broyden mixing: rms(total) = 0.25781E-01 rms(broyden)= 0.25743E-01 rms(prec ) = 0.29856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3922 2.5621 1.8485 0.9904 0.9904 0.9808 0.9808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37851.67309623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67721800 PAW double counting = 34986.64767085 -34317.10028988 entropy T*S EENTRO = 0.01808288 eigenvalues EBANDS = -2575.90358393 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28920422 eV energy without entropy = -445.30728710 energy(sigma->0) = -445.29523185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.2283290E-02 (-0.4905710E-03) number of electron 325.9999865 magnetization augmentation part 9.1889643 magnetization Broyden mixing: rms(total) = 0.15817E-01 rms(broyden)= 0.15764E-01 rms(prec ) = 0.19021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 2.5324 2.1947 1.0187 1.0187 1.0146 1.0146 0.6176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37854.02052028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80332527 PAW double counting = 34989.79488093 -34320.22792165 entropy T*S EENTRO = 0.00982324 eigenvalues EBANDS = -2573.69586911 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29148751 eV energy without entropy = -445.30131075 energy(sigma->0) = -445.29476193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1655713E-02 (-0.1823981E-03) number of electron 325.9999865 magnetization augmentation part 9.1869130 magnetization Broyden mixing: rms(total) = 0.68929E-02 rms(broyden)= 0.68761E-02 rms(prec ) = 0.10398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3501 2.7236 2.4062 1.0195 1.0195 1.0553 1.0553 0.9052 0.6163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37855.17966113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86128699 PAW double counting = 34949.29172477 -34279.72036970 entropy T*S EENTRO = 0.01379930 eigenvalues EBANDS = -2572.60471755 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29314322 eV energy without entropy = -445.30694253 energy(sigma->0) = -445.29774299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1927549E-02 (-0.9005328E-04) number of electron 325.9999865 magnetization augmentation part 9.1857481 magnetization Broyden mixing: rms(total) = 0.51698E-02 rms(broyden)= 0.51669E-02 rms(prec ) = 0.77584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3258 2.7194 2.3688 1.1743 1.1743 1.0038 1.0038 0.9465 0.9465 0.5952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37856.00245309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89709855 PAW double counting = 34930.75980817 -34261.18107252 entropy T*S EENTRO = 0.01336939 eigenvalues EBANDS = -2571.82661535 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29507077 eV energy without entropy = -445.30844016 energy(sigma->0) = -445.29952724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.1578821E-02 (-0.4636471E-04) number of electron 325.9999865 magnetization augmentation part 9.1879731 magnetization Broyden mixing: rms(total) = 0.36850E-02 rms(broyden)= 0.36826E-02 rms(prec ) = 0.58883E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3878 2.9576 2.2792 2.1706 1.0985 1.0985 0.9969 0.9969 0.9169 0.7242 0.6387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37856.24132389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90692411 PAW double counting = 34923.61002786 -34254.03085725 entropy T*S EENTRO = 0.01290521 eigenvalues EBANDS = -2571.59911973 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29664959 eV energy without entropy = -445.30955480 energy(sigma->0) = -445.30095133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2462420E-02 (-0.3646547E-04) number of electron 325.9999865 magnetization augmentation part 9.1874364 magnetization Broyden mixing: rms(total) = 0.23201E-02 rms(broyden)= 0.23181E-02 rms(prec ) = 0.35619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4498 3.5864 2.5277 2.4761 1.0082 1.0082 0.9837 0.9837 0.9215 0.9215 0.9063 0.6244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37856.77886198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93532433 PAW double counting = 34913.20034311 -34243.62793985 entropy T*S EENTRO = 0.01332055 eigenvalues EBANDS = -2571.08609226 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29911201 eV energy without entropy = -445.31243257 energy(sigma->0) = -445.30355220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1461748E-02 (-0.2913172E-04) number of electron 325.9999865 magnetization augmentation part 9.1879570 magnetization Broyden mixing: rms(total) = 0.19565E-02 rms(broyden)= 0.19536E-02 rms(prec ) = 0.25096E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4531 4.0215 2.5150 2.5150 1.0061 1.0061 1.0001 1.0001 1.1221 0.9899 0.9899 0.6356 0.6356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37856.73666391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93257525 PAW double counting = 34909.78715506 -34240.21508398 entropy T*S EENTRO = 0.01359773 eigenvalues EBANDS = -2571.12694800 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30057376 eV energy without entropy = -445.31417149 energy(sigma->0) = -445.30510634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.6948454E-03 (-0.9268792E-05) number of electron 325.9999865 magnetization augmentation part 9.1886306 magnetization Broyden mixing: rms(total) = 0.15916E-02 rms(broyden)= 0.15906E-02 rms(prec ) = 0.19153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5445 4.6014 2.6258 2.2440 2.2440 0.9977 0.9977 0.9446 0.9446 1.0790 1.0790 0.9441 0.7477 0.6289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37856.63440525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93125723 PAW double counting = 34915.52119988 -34245.94686946 entropy T*S EENTRO = 0.01355811 eigenvalues EBANDS = -2571.23080319 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30126861 eV energy without entropy = -445.31482671 energy(sigma->0) = -445.30578798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.5229147E-03 (-0.6296434E-05) number of electron 325.9999865 magnetization augmentation part 9.1880728 magnetization Broyden mixing: rms(total) = 0.82112E-03 rms(broyden)= 0.81997E-03 rms(prec ) = 0.99492E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6559 6.2475 2.9207 2.4130 2.2464 0.9917 0.9917 1.0852 1.0852 0.9391 0.9391 1.0403 0.8962 0.6247 0.7615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37856.48758435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93121870 PAW double counting = 34923.94549731 -34254.37106585 entropy T*S EENTRO = 0.01370469 eigenvalues EBANDS = -2571.37835612 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30179152 eV energy without entropy = -445.31549621 energy(sigma->0) = -445.30635975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1544 total energy-change (2. order) :-0.1645591E-03 (-0.2764688E-05) number of electron 325.9999865 magnetization augmentation part 9.1878451 magnetization Broyden mixing: rms(total) = 0.63025E-03 rms(broyden)= 0.62974E-03 rms(prec ) = 0.71836E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6319 6.4244 3.0294 2.4275 2.2117 1.1555 1.1555 1.0907 1.0907 0.9170 0.9170 1.0060 0.8509 0.8509 0.6286 0.7228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37856.34169641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92819298 PAW double counting = 34924.98304268 -34255.40941129 entropy T*S EENTRO = 0.01373749 eigenvalues EBANDS = -2571.52061562 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30195608 eV energy without entropy = -445.31569357 energy(sigma->0) = -445.30653525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.6127024E-04 (-0.1429455E-05) number of electron 325.9999865 magnetization augmentation part 9.1879861 magnetization Broyden mixing: rms(total) = 0.59956E-03 rms(broyden)= 0.59916E-03 rms(prec ) = 0.66209E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6459 6.8669 2.9519 2.3926 2.3926 0.9670 0.9670 1.2205 1.2205 1.0575 1.0575 0.9481 0.9481 1.1177 0.8427 0.6257 0.7584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37856.24728497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92630381 PAW double counting = 34923.59482619 -34254.02096230 entropy T*S EENTRO = 0.01376533 eigenvalues EBANDS = -2571.61345950 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30201735 eV energy without entropy = -445.31578268 energy(sigma->0) = -445.30660579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.4024597E-04 (-0.5629550E-06) number of electron 325.9999865 magnetization augmentation part 9.1879022 magnetization Broyden mixing: rms(total) = 0.36657E-03 rms(broyden)= 0.36645E-03 rms(prec ) = 0.41639E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6542 7.1380 3.0307 2.5204 2.2066 1.8987 1.1065 1.1065 1.0095 1.0095 0.9227 0.9227 1.0790 1.0790 0.8579 0.8579 0.6260 0.7500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37856.21244165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92735069 PAW double counting = 34923.62767924 -34254.05351155 entropy T*S EENTRO = 0.01373696 eigenvalues EBANDS = -2571.64966537 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30205760 eV energy without entropy = -445.31579456 energy(sigma->0) = -445.30663658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.3156054E-04 (-0.4489928E-06) number of electron 325.9999865 magnetization augmentation part 9.1878414 magnetization Broyden mixing: rms(total) = 0.31411E-03 rms(broyden)= 0.31393E-03 rms(prec ) = 0.34748E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7068 7.4092 3.5098 2.6142 2.2631 2.2631 1.0536 1.0536 1.0788 1.0788 1.1702 1.1702 0.9350 0.9350 0.9688 0.9688 0.8796 0.6261 0.7442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37856.15497080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92713789 PAW double counting = 34923.47366953 -34253.89933445 entropy T*S EENTRO = 0.01371890 eigenvalues EBANDS = -2571.70710431 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30208916 eV energy without entropy = -445.31580805 energy(sigma->0) = -445.30666212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.2650415E-04 (-0.2826108E-06) number of electron 325.9999865 magnetization augmentation part 9.1878986 magnetization Broyden mixing: rms(total) = 0.19720E-03 rms(broyden)= 0.19706E-03 rms(prec ) = 0.21663E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7005 7.5817 3.6934 2.7087 2.3390 2.3390 1.1073 1.1073 1.2128 1.2128 1.0461 1.0461 0.9271 0.9271 0.9406 0.9406 0.6260 0.9411 0.8614 0.7523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37856.07251491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92570730 PAW double counting = 34922.17763911 -34252.60335511 entropy T*S EENTRO = 0.01373045 eigenvalues EBANDS = -2571.78811659 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30211566 eV energy without entropy = -445.31584611 energy(sigma->0) = -445.30669248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.8086001E-05 (-0.1169430E-06) number of electron 325.9999865 magnetization augmentation part 9.1878986 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23140.16291988 -Hartree energ DENC = -37856.04951922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92571446 PAW double counting = 34921.91511015 -34252.34094166 entropy T*S EENTRO = 0.01374134 eigenvalues EBANDS = -2571.81102290 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30212375 eV energy without entropy = -445.31586509 energy(sigma->0) = -445.30670420 -------------------------------------------------------------------------------------------------------- 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 -89.2584 2 -89.2973 3 -89.2580 4 -89.2776 5 -89.6065 6 -89.5761 7 -89.1958 8 -89.6238 9 -89.1917 10 -89.6171 11 -91.5679 12 -89.2301 13 -89.2777 14 -89.2436 15 -89.3368 16 -89.5472 17 -89.5709 18 -89.2831 19 -89.6121 20 -89.3030 21 -89.6230 22 -89.2553 23 -89.3244 24 -89.2573 25 -89.2662 26 -89.8152 27 -89.5598 28 -89.1469 29 -89.6287 30 -89.1827 31 -89.6173 32 -89.2393 33 -89.2766 34 -89.2416 35 -89.3332 36 -89.4695 37 -89.8036 38 -89.3377 39 -89.6115 40 -89.3511 41 -89.6247 42 -91.4963 43 -77.0090 44 -76.4619 45 -76.4449 46 -76.4456 47 -76.3664 48 -76.4795 49 -76.4444 50 -76.4472 51 -76.4449 52 -76.4216 53 -76.4384 54 -76.4426 55 -76.4458 56 -76.9067 57 -76.4448 58 -76.4424 59 -39.6694 60 -39.7520 61 -39.7824 62 -39.5993 63 -40.5925 64 -39.7790 65 -39.7570 66 -40.5503 67 -39.5813 68 -39.7612 69 -39.7784 70 -39.6654 71 -39.7816 72 -39.7505 73 -39.0640 74 -71.2929 75 -81.7236 76 -81.4446 77 -81.4089 78 -82.1734 79 -78.9638 80 -81.7992 E-fermi : -0.0110 XC(G=0): -5.5301 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.4561 2.00000 2 -26.0990 2.00000 3 -25.7022 2.00000 4 -25.4870 2.00000 5 -25.4361 2.00000 6 -23.1567 2.00000 7 -21.2400 2.00000 8 -21.1815 2.00000 9 -21.1720 2.00000 10 -21.1378 2.00000 11 -20.9379 2.00000 12 -20.7989 2.00000 13 -20.7079 2.00000 14 -20.6534 2.00000 15 -20.6489 2.00000 16 -20.6478 2.00000 17 -20.6463 2.00000 18 -20.6442 2.00000 19 -20.6302 2.00000 20 -20.2078 2.00000 21 -20.1479 2.00000 22 -20.0780 2.00000 23 -16.8654 2.00000 24 -11.8330 2.00000 25 -11.2458 2.00000 26 -11.1132 2.00000 27 -10.7744 2.00000 28 -10.7536 2.00000 29 -10.6141 2.00000 30 -10.3801 2.00000 31 -10.3703 2.00000 32 -10.1949 2.00000 33 -10.0818 2.00000 34 -9.8598 2.00000 35 -9.8422 2.00000 36 -9.7316 2.00000 37 -9.7176 2.00000 38 -9.6833 2.00000 39 -9.6018 2.00000 40 -9.5909 2.00000 41 -9.5001 2.00000 42 -9.3395 2.00000 43 -9.2093 2.00000 44 -9.1507 2.00000 45 -9.1267 2.00000 46 -9.0751 2.00000 47 -8.9401 2.00000 48 -8.9204 2.00000 49 -8.8668 2.00000 50 -8.6414 2.00000 51 -8.6211 2.00000 52 -8.5587 2.00000 53 -8.3293 2.00000 54 -8.2903 2.00000 55 -8.2152 2.00000 56 -8.1081 2.00000 57 -8.0772 2.00000 58 -8.0274 2.00000 59 -7.9078 2.00000 60 -7.8672 2.00000 61 -7.7574 2.00000 62 -7.5072 2.00000 63 -7.4437 2.00000 64 -7.3764 2.00000 65 -7.3066 2.00000 66 -7.2704 2.00000 67 -7.1330 2.00000 68 -7.1255 2.00000 69 -7.0798 2.00000 70 -6.8869 2.00000 71 -6.8126 2.00000 72 -6.7309 2.00000 73 -6.6170 2.00000 74 -6.5779 2.00000 75 -6.4944 2.00000 76 -6.4715 2.00000 77 -6.3979 2.00000 78 -6.3357 2.00000 79 -6.3226 2.00000 80 -6.2966 2.00000 81 -6.2782 2.00000 82 -6.1885 2.00000 83 -6.0747 2.00000 84 -6.0637 2.00000 85 -5.9373 2.00000 86 -5.8553 2.00000 87 -5.8312 2.00000 88 -5.7782 2.00000 89 -5.6846 2.00000 90 -5.5294 2.00000 91 -5.4363 2.00000 92 -5.3427 2.00000 93 -5.3090 2.00000 94 -5.1959 2.00000 95 -5.1858 2.00000 96 -5.1303 2.00000 97 -5.0684 2.00000 98 -5.0349 2.00000 99 -4.9284 2.00000 100 -4.8298 2.00000 101 -4.7911 2.00000 102 -4.7103 2.00000 103 -4.6314 2.00000 104 -4.5697 2.00000 105 -4.4834 2.00000 106 -4.4655 2.00000 107 -4.4554 2.00000 108 -4.3938 2.00000 109 -4.3064 2.00000 110 -4.2355 2.00000 111 -4.1998 2.00000 112 -4.1717 2.00000 113 -4.1662 2.00000 114 -4.1431 2.00000 115 -4.1144 2.00000 116 -4.0519 2.00000 117 -4.0227 2.00000 118 -3.9870 2.00000 119 -3.9469 2.00000 120 -3.8628 2.00000 121 -3.8447 2.00000 122 -3.6945 2.00000 123 -3.6540 2.00000 124 -3.5563 2.00000 125 -3.5462 2.00000 126 -3.3622 2.00000 127 -3.3191 2.00000 128 -3.2393 2.00000 129 -3.2197 2.00000 130 -3.1841 2.00000 131 -3.1705 2.00000 132 -3.1280 2.00000 133 -3.0925 2.00000 134 -3.0418 2.00000 135 -3.0082 2.00000 136 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-.133E+02 0.400E-03 -.845E-03 0.116E-04 0.606E+02 -.842E+03 -.907E+02 -.649E+02 0.888E+03 0.101E+03 0.431E+01 -.470E+02 -.108E+02 0.162E-03 -.488E-03 -.398E-03 -.210E+03 -.883E+03 0.274E+03 0.228E+03 0.903E+03 -.296E+03 -.178E+02 -.215E+02 0.236E+02 -.318E-04 -.434E-03 -.419E-03 ----------------------------------------------------------------------------------------------- -.688E+02 0.254E+02 0.254E+02 -.142E-12 -.205E-11 -.568E-13 0.688E+02 -.254E+02 -.254E+02 -.357E-03 -.424E-02 -.297E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50301 7.78341 0.68473 0.001856 0.006195 0.048861 6.50708 9.75488 4.81446 0.008006 -0.004737 -0.058983 0.75532 7.77856 2.08686 0.002462 0.010963 -0.044393 0.75596 9.70773 3.44554 0.005027 0.009625 0.059572 6.56224 13.70631 4.72718 -0.021799 -0.080103 -0.027313 0.78997 13.61008 3.33146 0.006263 0.016615 0.040795 6.49873 11.61446 0.71700 0.043638 0.040449 0.002139 6.47623 5.81204 4.79039 -0.001301 0.015405 -0.029459 0.76145 11.61090 2.07875 0.018358 0.011707 -0.044641 0.72760 5.79277 3.40337 0.001106 0.015071 0.028548 2.49344 16.62020 5.64905 0.335931 0.153802 -0.465472 6.50609 7.79548 6.12213 0.001198 0.008012 0.051690 6.50776 9.72351 10.17489 -0.002541 -0.015579 -0.068415 0.75706 7.81117 7.51882 0.004498 0.010303 -0.058262 0.76392 9.79111 8.81126 0.002214 0.043405 0.061169 6.50682 13.60708 10.27914 0.056724 0.058653 -0.097306 0.76421 13.72795 8.93021 0.044698 -0.487857 0.235397 6.51701 11.75212 6.09156 0.007607 -0.012552 0.119105 6.47639 5.79210 10.21431 -0.002263 0.015536 -0.026254 0.76053 11.78230 7.49609 -0.001739 0.100238 -0.018589 0.72967 5.81631 8.83262 -0.000238 0.007409 0.036271 2.67202 7.78312 0.68540 0.004549 0.011747 0.049153 2.67688 9.74820 4.80718 -0.015706 0.040695 -0.058150 4.58789 7.78596 2.08744 -0.001078 -0.005297 -0.047330 4.59568 9.71156 3.44959 -0.005514 0.005446 0.054544 2.71215 13.66079 4.68975 0.000385 -0.295185 -0.144471 4.64776 13.65035 3.35790 0.007564 -0.030194 0.002427 2.69388 11.61406 0.73181 -0.021933 -0.016396 0.044771 2.64386 5.80614 4.78848 0.001071 0.019459 -0.034655 4.60393 11.63372 2.11414 -0.009997 -0.000294 -0.082429 4.56042 5.79908 3.40370 0.000352 0.013995 0.031582 2.67027 7.78953 6.12099 0.004450 0.027652 0.046725 2.68150 9.72650 10.18076 -0.001116 -0.004682 -0.067027 4.58811 7.80211 7.51174 0.002662 0.012699 -0.053359 4.59402 9.77785 8.80538 -0.008496 0.003628 0.087098 2.67131 13.59278 10.30064 -0.010151 -0.018816 0.000104 4.57457 13.67112 8.93152 -0.040955 0.002582 0.007417 2.68257 11.73900 6.10480 -0.026360 0.050049 0.102240 2.64473 5.79205 10.21595 0.002552 0.013275 -0.029137 4.60300 11.76531 7.49433 -0.017563 0.000136 -0.110229 4.56006 5.81074 8.83190 -0.001254 0.013560 0.032797 4.65274 16.70553 8.02384 0.111818 -0.232509 -0.199010 2.71862 15.05169 5.62666 -0.057502 -0.685701 0.179100 0.85802 14.93909 2.29010 -0.010939 0.047308 0.033745 2.56006 4.50523 5.86231 0.007223 -0.015603 0.009275 0.64202 4.48279 2.34037 0.008243 -0.022545 -0.006118 2.78339 14.91844 0.50265 0.002072 0.035450 -0.010412 1.01581 15.21378 8.25864 0.313647 0.278405 -0.184126 2.55883 4.48507 0.44520 0.007525 -0.021011 0.006848 0.64463 4.52973 7.74195 0.007750 -0.024834 -0.005804 6.54913 15.04163 5.73611 -0.049838 0.016267 0.038758 4.70486 14.95590 2.29288 0.007169 0.054887 0.032478 6.39029 4.51298 5.86629 0.006840 -0.022700 0.008258 4.47622 4.48962 2.33985 0.006803 -0.020814 -0.005564 6.60568 14.93561 0.47888 0.011125 0.071529 -0.027223 4.53329 15.10835 8.04756 -0.103159 -0.204691 -0.073413 6.39126 4.48592 0.44432 0.007693 -0.021197 0.005889 4.47489 4.52143 7.74449 0.008287 -0.021596 -0.007284 0.09490 15.03081 1.63328 -0.002748 -0.040092 0.010360 7.15116 4.43107 6.51842 -0.000382 0.013524 0.000537 1.40133 4.39529 1.68879 -0.002242 0.013432 -0.000150 2.01298 15.03138 1.14589 0.016951 -0.013215 0.003081 0.35200 15.78701 7.84606 -0.320656 -0.070025 0.066439 7.15008 4.39838 1.09669 -0.002595 0.013069 -0.001313 1.40709 4.44061 7.09271 -0.000702 0.011311 -0.001520 7.24014 15.72788 5.66939 -0.087454 -0.043385 -0.137181 3.93634 15.04049 1.63867 -0.018655 -0.048517 0.023781 3.31986 4.42155 6.51509 0.001018 0.016770 -0.000544 5.23483 4.40105 1.68750 -0.002071 0.016090 0.001795 5.84576 15.03737 1.13415 -0.063447 0.001588 0.060928 3.31812 4.39880 1.09695 -0.002084 0.013827 0.001027 5.23679 4.43646 7.09374 -0.000882 0.011635 -0.000259 3.33292 19.01214 7.07988 -0.355237 1.631239 0.585245 3.66262 17.39139 6.70744 0.545116 0.819572 -0.951171 6.15511 17.15728 7.80440 0.264134 0.224874 -0.141407 2.61592 17.16648 4.16730 -0.073958 0.280095 -0.002797 4.20939 17.24862 9.44366 -0.238505 0.343974 -0.087595 0.99478 16.93927 6.11271 -0.133183 0.258900 0.095079 3.24011 19.97460 7.30876 0.017191 -1.203769 -0.199161 4.44301 18.24537 5.66796 -0.197530 -1.228163 1.302902 ----------------------------------------------------------------------------------- total drift: 0.011369 -0.002440 0.004317 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.3021237480 eV energy without entropy= -445.3158650903 energy(sigma->0) = -445.30670420 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.723 0.926 0.057 1.707 2 0.722 0.930 0.061 1.713 3 0.723 0.927 0.057 1.707 4 0.722 0.933 0.062 1.718 5 0.704 0.923 0.156 1.784 6 0.707 0.930 0.150 1.787 7 0.724 0.941 0.060 1.725 8 0.706 0.916 0.148 1.769 9 0.723 0.942 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.631 0.968 0.502 2.101 12 0.724 0.928 0.057 1.710 13 0.722 0.933 0.062 1.717 14 0.724 0.926 0.057 1.707 15 0.722 0.922 0.060 1.704 16 0.709 0.927 0.150 1.786 17 0.704 0.924 0.165 1.794 18 0.723 0.925 0.057 1.705 19 0.706 0.918 0.148 1.772 20 0.724 0.916 0.055 1.695 21 0.706 0.916 0.148 1.770 22 0.723 0.927 0.057 1.707 23 0.722 0.927 0.061 1.710 24 0.723 0.927 0.057 1.707 25 0.722 0.935 0.063 1.720 26 0.707 0.913 0.153 1.772 27 0.708 0.927 0.151 1.786 28 0.723 0.945 0.060 1.729 29 0.706 0.915 0.148 1.769 30 0.723 0.942 0.060 1.725 31 0.706 0.917 0.148 1.771 32 0.724 0.928 0.057 1.709 33 0.722 0.932 0.062 1.716 34 0.724 0.927 0.057 1.708 35 0.722 0.924 0.061 1.707 36 0.709 0.932 0.150 1.791 37 0.706 0.907 0.148 1.762 38 0.722 0.923 0.056 1.701 39 0.706 0.918 0.148 1.772 40 0.722 0.921 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.624 0.956 0.495 2.075 43 1.237 2.984 0.006 4.227 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.242 2.954 0.010 4.206 49 1.247 2.931 0.009 4.187 50 1.246 2.933 0.009 4.188 51 1.245 2.939 0.010 4.194 52 1.247 2.935 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.187 55 1.247 2.935 0.009 4.192 56 1.236 2.971 0.005 4.212 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 0.137 0.006 0.000 0.143 63 0.151 0.006 0.000 0.157 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.150 0.006 0.000 0.156 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.138 0.006 0.000 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.131 0.006 0.000 0.137 74 0.993 2.034 0.013 3.041 75 1.474 3.756 0.006 5.236 76 1.475 3.750 0.006 5.232 77 1.476 3.748 0.006 5.230 78 1.473 3.758 0.005 5.236 79 1.472 3.732 0.007 5.210 80 1.499 3.600 0.006 5.105 -------------------------------------------------- tot 61.78 110.45 5.01 177.25 total amount of memory used by VASP MPI-rank0 810252. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9237. 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): 714.473 User time (sec): 712.821 System time (sec): 1.652 Elapsed time (sec): 714.574 Maximum memory used (kb): 1573948. Average memory used (kb): N/A Minor page faults: 153951 Major page faults: 0 Voluntary context switches: 7806