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 22:17:11 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.33 2 2.36 23 2.36 3 2.36 5 0.858 0.541 0.438- 51 1.65 6 2.36 18 2.37 27 2.37 6 0.104 0.538 0.307- 44 1.68 9 2.35 5 2.36 26 2.38 7 0.852 0.459 0.065- 13 2.34 30 2.36 16 2.36 9 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.345 0.662 0.517- 76 1.61 43 1.67 78 1.67 74 1.74 80 1.86 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 1 2.36 15 2.36 35 2.36 14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.812- 13 2.36 14 2.36 33 2.36 20 2.38 16 0.850 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36 17 0.105 0.543 0.827- 48 1.65 36 2.34 16 2.35 20 2.40 18 0.851 0.464 0.563- 2 2.37 5 2.37 20 2.38 40 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.100 0.467 0.694- 38 2.38 18 2.38 15 2.38 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.349 0.307 0.063- 33 2.36 3 2.38 39 2.38 24 2.38 23 0.349 0.386 0.445- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.319- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.358 0.542 0.434- 43 1.64 27 2.37 6 2.38 38 2.40 27 0.610 0.538 0.307- 52 1.68 30 2.36 26 2.37 5 2.37 28 0.352 0.458 0.068- 36 2.34 33 2.34 30 2.36 9 2.36 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.604 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.309 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37 36 0.352 0.536 0.953- 47 1.68 28 2.34 17 2.34 37 2.35 37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.465 0.563- 23 2.37 40 2.38 20 2.38 26 2.40 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.596 0.660 0.745- 77 1.59 75 1.60 56 1.64 74 1.71 43 0.368 0.596 0.514- 26 1.64 11 1.67 44 0.111 0.590 0.211- 59 1.01 6 1.68 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.365 0.589 0.048- 62 1.01 36 1.68 48 0.144 0.601 0.765- 63 0.97 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.863 0.592 0.533- 66 0.98 5 1.65 52 0.615 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.177 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.01 16 1.68 56 0.597 0.595 0.745- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.053 0.620 0.720- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.936 0.623 0.516- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.432 0.755 0.661- 79 0.97 74 0.443 0.687 0.649- 42 1.71 11 1.74 75 0.791 0.679 0.715- 42 1.60 76 0.302 0.681 0.379- 11 1.61 77 0.545 0.681 0.879- 42 1.59 78 0.139 0.667 0.564- 11 1.67 79 0.430 0.794 0.665- 73 0.97 80 0.571 0.686 0.489- 11 1.86 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) 0.849233220 0.307543150 0.063079210 0.849655370 0.385243060 0.444891610 0.099308010 0.307400350 0.193142880 0.099636840 0.383593260 0.318335370 0.857884600 0.540772730 0.438134870 0.104496220 0.538191820 0.307468760 0.852146370 0.459001360 0.064832330 0.845394680 0.229658720 0.442254640 0.100592230 0.458946770 0.194305730 0.095291790 0.228921870 0.313977460 0.345161240 0.661788540 0.517081890 0.849451080 0.307906100 0.564868500 0.850482860 0.384126160 0.938913830 0.099675750 0.309059040 0.694137410 0.100218760 0.387609890 0.811576260 0.850394520 0.537914840 0.948878250 0.104555540 0.542569970 0.827354340 0.851002040 0.463886050 0.562968940 0.845436580 0.228897300 0.942663150 0.100074320 0.466825290 0.693639990 0.095673060 0.230068680 0.814776880 0.349028990 0.307428210 0.062948280 0.349274260 0.386443860 0.445166670 0.598878980 0.307727540 0.193230330 0.599509700 0.383985210 0.318521310 0.357824470 0.541826810 0.433708330 0.609614250 0.538374130 0.307299370 0.351724900 0.458116670 0.068079790 0.345295230 0.229864160 0.442087310 0.603600830 0.459098470 0.193490780 0.595344980 0.229161170 0.313989880 0.348925750 0.308523010 0.563959610 0.349487100 0.384035890 0.939554360 0.598774060 0.308248460 0.693530660 0.599548000 0.386227730 0.812385910 0.351542850 0.536203370 0.953433470 0.598167570 0.539669510 0.824416150 0.349324750 0.465150610 0.563125880 0.345501290 0.228850460 0.942803820 0.599787710 0.464496570 0.692197430 0.595322730 0.229565180 0.814629430 0.596062080 0.659969480 0.744618250 0.368169760 0.596330060 0.514310240 0.110671280 0.589848250 0.210817410 0.334591610 0.178438210 0.540829440 0.084292450 0.177186910 0.216100540 0.365110310 0.588640420 0.047790670 0.143579360 0.600990520 0.764989300 0.334330580 0.177259540 0.041017760 0.084555080 0.179244640 0.714353620 0.863161320 0.591816210 0.533310130 0.615094790 0.590730330 0.212485130 0.834346610 0.178242170 0.541011470 0.584548920 0.177478840 0.215941570 0.860544270 0.590016070 0.044629190 0.596986650 0.595264010 0.745325440 0.834447390 0.177274260 0.040836930 0.584578780 0.178607220 0.714619060 0.010872440 0.593090120 0.150210730 0.933455450 0.175102890 0.601323490 0.183148400 0.173714840 0.155801070 0.263547520 0.594086980 0.105657260 0.053264570 0.619829850 0.720280030 0.933366040 0.173811570 0.101081790 0.183937160 0.175657110 0.654381120 0.936431330 0.622616240 0.515624580 0.513492260 0.594104860 0.153027660 0.433752140 0.174858790 0.600929080 0.683452110 0.174028530 0.155659160 0.760841980 0.594386630 0.105048050 0.433274700 0.173873770 0.101269210 0.683811010 0.175258520 0.654425030 0.431988390 0.755364760 0.660752510 0.443191050 0.687482490 0.649103000 0.790745250 0.678882180 0.714833770 0.301967130 0.680801030 0.378522000 0.545473660 0.680512150 0.879048440 0.138509760 0.667015040 0.564399060 0.429601710 0.793720260 0.664724960 0.570603910 0.685976610 0.489322070 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) 0.84923322 0.30754315 0.06307921 0.84965537 0.38524306 0.44489161 0.09930801 0.30740035 0.19314288 0.09963684 0.38359326 0.31833537 0.85788460 0.54077273 0.43813487 0.10449622 0.53819182 0.30746876 0.85214637 0.45900136 0.06483233 0.84539468 0.22965872 0.44225464 0.10059223 0.45894677 0.19430573 0.09529179 0.22892187 0.31397746 0.34516124 0.66178854 0.51708189 0.84945108 0.30790610 0.56486850 0.85048286 0.38412616 0.93891383 0.09967575 0.30905904 0.69413741 0.10021876 0.38760989 0.81157626 0.85039452 0.53791484 0.94887825 0.10455554 0.54256997 0.82735434 0.85100204 0.46388605 0.56296894 0.84543658 0.22889730 0.94266315 0.10007432 0.46682529 0.69363999 0.09567306 0.23006868 0.81477688 0.34902899 0.30742821 0.06294828 0.34927426 0.38644386 0.44516667 0.59887898 0.30772754 0.19323033 0.59950970 0.38398521 0.31852131 0.35782447 0.54182681 0.43370833 0.60961425 0.53837413 0.30729937 0.35172490 0.45811667 0.06807979 0.34529523 0.22986416 0.44208731 0.60360083 0.45909847 0.19349078 0.59534498 0.22916117 0.31398988 0.34892575 0.30852301 0.56395961 0.34948710 0.38403589 0.93955436 0.59877406 0.30824846 0.69353066 0.59954800 0.38622773 0.81238591 0.35154285 0.53620337 0.95343347 0.59816757 0.53966951 0.82441615 0.34932475 0.46515061 0.56312588 0.34550129 0.22885046 0.94280382 0.59978771 0.46449657 0.69219743 0.59532273 0.22956518 0.81462943 0.59606208 0.65996948 0.74461825 0.36816976 0.59633006 0.51431024 0.11067128 0.58984825 0.21081741 0.33459161 0.17843821 0.54082944 0.08429245 0.17718691 0.21610054 0.36511031 0.58864042 0.04779067 0.14357936 0.60099052 0.76498930 0.33433058 0.17725954 0.04101776 0.08455508 0.17924464 0.71435362 0.86316132 0.59181621 0.53331013 0.61509479 0.59073033 0.21248513 0.83434661 0.17824217 0.54101147 0.58454892 0.17747884 0.21594157 0.86054427 0.59001607 0.04462919 0.59698665 0.59526401 0.74532544 0.83444739 0.17727426 0.04083693 0.58457878 0.17860722 0.71461906 0.01087244 0.59309012 0.15021073 0.93345545 0.17510289 0.60132349 0.18314840 0.17371484 0.15580107 0.26354752 0.59408698 0.10565726 0.05326457 0.61982985 0.72028003 0.93336604 0.17381157 0.10108179 0.18393716 0.17565711 0.65438112 0.93643133 0.62261624 0.51562458 0.51349226 0.59410486 0.15302766 0.43375214 0.17485879 0.60092908 0.68345211 0.17402853 0.15565916 0.76084198 0.59438663 0.10504805 0.43327470 0.17387377 0.10126921 0.68381101 0.17525852 0.65442503 0.43198839 0.75536476 0.66075251 0.44319105 0.68748249 0.64910300 0.79074525 0.67888218 0.71483377 0.30196713 0.68080103 0.37852200 0.54547366 0.68051215 0.87904844 0.13850976 0.66701504 0.56439906 0.42960171 0.79372026 0.66472496 0.57060391 0.68597661 0.48932207 position of ions in cartesian coordinates (Angst): 6.50775909 7.78889933 0.68360580 6.51099407 9.75674279 4.82140605 0.76100721 7.78528274 2.09313961 0.76352707 9.71495962 3.44988317 6.57405548 13.69571831 4.74818150 0.80076498 13.63035367 3.33211889 6.53008285 11.62476024 0.70260482 6.47834397 5.81638267 4.79282852 0.77084832 11.62337769 2.10574172 0.73023052 5.79772106 3.40265537 2.64500510 16.76058892 5.60375088 6.50942857 7.79809147 6.12162680 6.51733520 9.72845595 10.17525329 0.76382524 7.82729106 7.52254759 0.76798638 9.81668560 8.79526294 6.51665825 13.62333882 10.28324030 0.80121956 13.74123557 8.96625409 6.52131373 11.74847088 6.10104077 6.47866506 5.79709880 10.21588565 0.76687952 11.82291066 7.51715692 0.73315223 5.82676540 8.82994889 2.67464405 7.78598833 0.68218688 2.67652358 9.78715449 4.82438695 4.58926951 7.79356922 2.09408733 4.59410278 9.72488623 3.45189825 2.74204470 13.72241416 4.70020994 4.67153496 13.63497089 3.33028317 2.69530308 11.60235441 0.73779838 2.64603188 5.82158569 4.79101512 4.62545352 11.62721967 2.09690989 4.56218812 5.80378162 3.40278997 2.67385291 7.81371546 6.11177692 2.67815460 9.72616976 10.18219488 4.58846550 7.80676215 7.51597208 4.59439628 9.78168074 8.80403733 2.69390801 13.57999379 10.33260641 4.58381791 13.66777794 8.93441217 2.67691049 11.78049738 6.10274157 2.64761094 5.79591252 10.21741013 4.59623320 11.76393303 7.50152352 4.56201761 5.81401366 8.82835094 4.56768333 16.71451904 8.06962158 2.82132169 15.10277437 5.57371379 0.84808509 14.93861475 2.28468308 2.56400897 4.51916179 5.86110926 0.64594147 4.48747112 2.34193774 2.79787682 14.90802501 0.51791992 1.10026299 15.22080611 8.29038794 2.56200867 4.48931056 0.44452013 0.64795403 4.53958560 7.74163591 6.61449151 14.98845570 5.77962054 4.71353289 14.96095448 2.30275660 6.39368151 4.51419685 5.86308196 4.47945683 4.49486460 2.34021494 6.59443680 14.94286499 0.48365814 4.57476840 15.07577537 8.07728558 6.39445379 4.48968336 0.44256043 4.47968565 4.52344218 7.74451255 0.08331659 15.02071900 1.62787274 7.15316246 4.43469081 6.51669901 1.40348450 4.39953678 1.68845670 2.01959100 15.04596567 1.14503520 0.40817173 15.69793475 7.80586196 7.15247730 4.40198658 1.09544964 1.40952885 4.44872710 7.09169834 7.17596692 15.76850342 5.58795764 3.93494254 15.04641851 1.65840054 3.32388602 4.42850869 6.51242468 5.23736186 4.40748136 1.68691879 5.83040818 15.05355467 1.13843303 3.32022735 4.40356187 1.09748076 5.24011215 4.43863233 7.09217420 3.31037023 19.13051898 7.16074675 3.39621734 17.41131904 7.03449798 6.05955993 17.19350587 7.74683942 2.31400431 17.24210305 4.10214133 4.18001920 17.23478681 9.52647650 1.06141414 16.89295631 6.11653936 3.29208086 20.10191805 7.20379722 4.37259482 17.37318082 5.30291050 -------------------------------------------------------------------------------------------------------- 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 810219. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9204. 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 2356 Maximum index for augmentation-charges 4211 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2100810E+04 (-0.1160215E+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 = 23567.57928865 -Hartree energ DENC = -37745.16550630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.98721225 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01632140 eigenvalues EBANDS = -531.69468960 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.80997929 eV energy without entropy = 2100.79365788 energy(sigma->0) = 2100.80453882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2240488E+04 (-0.2151621E+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 = 23567.57928865 -Hartree energ DENC = -37745.16550630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.98721225 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02644657 eigenvalues EBANDS = -2772.14014794 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.67824703 eV energy without entropy = -139.65180046 energy(sigma->0) = -139.66943150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3253177E+03 (-0.3209279E+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 = 23567.57928865 -Hartree energ DENC = -37745.16550630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.98721225 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02640696 eigenvalues EBANDS = -3097.45788738 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.99594686 eV energy without entropy = -464.96953990 energy(sigma->0) = -464.98714454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1281415E+02 (-0.1276818E+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 = 23567.57928865 -Hartree energ DENC = -37745.16550630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.98721225 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02562683 eigenvalues EBANDS = -3110.27281984 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.81009919 eV energy without entropy = -477.78447236 energy(sigma->0) = -477.80155691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4596211E+00 (-0.4593785E+00) number of electron 326.0000115 magnetization augmentation part 12.2202784 magnetization Broyden mixing: rms(total) = 0.42793E+01 rms(broyden)= 0.42759E+01 rms(prec ) = 0.44738E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -37745.16550630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.98721225 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02567752 eigenvalues EBANDS = -3110.73239024 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.26972028 eV energy without entropy = -478.24404276 energy(sigma->0) = -478.26116110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2980303E+02 (-0.1471786E+02) number of electron 326.0000118 magnetization augmentation part 9.3780839 magnetization Broyden mixing: rms(total) = 0.27047E+01 rms(broyden)= 0.27025E+01 rms(prec ) = 0.27581E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9020 0.9020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38154.09429634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42050841 PAW double counting = 19883.73021331 -19214.81471398 entropy T*S EENTRO = 0.04754794 eigenvalues EBANDS = -2692.21711009 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.46668789 eV energy without entropy = -448.51423583 energy(sigma->0) = -448.48253721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.2448984E+01 (-0.2460963E+01) number of electron 326.0000120 magnetization augmentation part 8.9987207 magnetization Broyden mixing: rms(total) = 0.12419E+01 rms(broyden)= 0.12410E+01 rms(prec ) = 0.12787E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0435 0.9501 1.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38198.60230324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.28864686 PAW double counting = 26803.40238596 -26134.38319040 entropy T*S EENTRO = -0.07231227 eigenvalues EBANDS = -2649.11209406 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01770430 eV energy without entropy = -445.94539203 energy(sigma->0) = -445.99360021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.6273062E+00 (-0.1332374E+01) number of electron 326.0000119 magnetization augmentation part 9.0121373 magnetization Broyden mixing: rms(total) = 0.83172E+00 rms(broyden)= 0.83000E+00 rms(prec ) = 0.89100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0684 1.3709 1.2397 0.5946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38205.14208336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.62148688 PAW double counting = 30860.99829571 -30191.50782199 entropy T*S EENTRO = 0.00351256 eigenvalues EBANDS = -2646.07956320 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.64501055 eV energy without entropy = -446.64852311 energy(sigma->0) = -446.64618140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) : 0.1011461E+01 (-0.5587843E+00) number of electron 326.0000119 magnetization augmentation part 9.4356923 magnetization Broyden mixing: rms(total) = 0.62684E+00 rms(broyden)= 0.62236E+00 rms(prec ) = 0.71634E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1516 2.2859 0.9509 0.9509 0.4186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38223.35159086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.08821648 PAW double counting = 32756.63782246 -32086.97251189 entropy T*S EENTRO = -0.04753495 eigenvalues EBANDS = -2628.44911362 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.63354951 eV energy without entropy = -445.58601457 energy(sigma->0) = -445.61770453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.3948243E+00 (-0.6159155E+00) number of electron 326.0000116 magnetization augmentation part 9.0725615 magnetization Broyden mixing: rms(total) = 0.49429E+00 rms(broyden)= 0.48824E+00 rms(prec ) = 0.55423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0868 2.3500 1.0151 1.0151 0.7228 0.3310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38257.63234426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19344307 PAW double counting = 34919.18103682 -34249.78447977 entropy T*S EENTRO = 0.00378752 eigenvalues EBANDS = -2597.45098004 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.02837380 eV energy without entropy = -446.03216132 energy(sigma->0) = -446.02963631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.4395238E+00 (-0.3968870E-01) number of electron 326.0000117 magnetization augmentation part 9.0449481 magnetization Broyden mixing: rms(total) = 0.39298E+00 rms(broyden)= 0.39287E+00 rms(prec ) = 0.45141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0769 2.3684 1.1960 1.0461 0.7342 0.7342 0.3825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38262.92570132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52738813 PAW double counting = 35007.47068086 -34337.99803467 entropy T*S EENTRO = -0.00294719 eigenvalues EBANDS = -2592.12139862 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58884996 eV energy without entropy = -445.58590277 energy(sigma->0) = -445.58786757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) : 0.1284416E+00 (-0.2095708E+00) number of electron 326.0000119 magnetization augmentation part 9.2583897 magnetization Broyden mixing: rms(total) = 0.27296E+00 rms(broyden)= 0.26822E+00 rms(prec ) = 0.30373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0032 2.3875 1.3748 0.9008 0.9008 0.5216 0.5216 0.4153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38263.83800951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48056281 PAW double counting = 34828.01237570 -34158.39692590 entropy T*S EENTRO = -0.06829632 eigenvalues EBANDS = -2591.11127797 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46040836 eV energy without entropy = -445.39211203 energy(sigma->0) = -445.43764292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.1392125E-01 (-0.3158189E-01) number of electron 326.0000118 magnetization augmentation part 9.1757652 magnetization Broyden mixing: rms(total) = 0.78658E-01 rms(broyden)= 0.76774E-01 rms(prec ) = 0.82768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8997 2.3861 1.4491 0.8840 0.8840 0.4876 0.4876 0.4055 0.2137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38263.82923365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56039324 PAW double counting = 34831.37024150 -34161.77981898 entropy T*S EENTRO = -0.03805132 eigenvalues EBANDS = -2591.19118075 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44648711 eV energy without entropy = -445.40843578 energy(sigma->0) = -445.43380333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1013208E-01 (-0.1459366E-02) number of electron 326.0000119 magnetization augmentation part 9.2240991 magnetization Broyden mixing: rms(total) = 0.13706E+00 rms(broyden)= 0.13662E+00 rms(prec ) = 0.15240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1388 2.6512 2.6512 0.8436 0.8436 0.9405 0.9405 0.6686 0.3552 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38264.37489673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56599814 PAW double counting = 34795.41420911 -34125.80782759 entropy T*S EENTRO = -0.06229236 eigenvalues EBANDS = -2590.65297260 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45661919 eV energy without entropy = -445.39432683 energy(sigma->0) = -445.43585507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.6459606E-01 (-0.2151178E-01) number of electron 326.0000120 magnetization augmentation part 9.3093529 magnetization Broyden mixing: rms(total) = 0.37558E+00 rms(broyden)= 0.37464E+00 rms(prec ) = 0.42893E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0828 2.4595 2.4595 1.0207 1.0207 0.9433 0.9433 0.6185 0.6185 0.3718 0.3718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38266.48031646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66029886 PAW double counting = 34609.02401616 -33939.38396160 entropy T*S EENTRO = -0.06414325 eigenvalues EBANDS = -2588.73827180 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52121524 eV energy without entropy = -445.45707199 energy(sigma->0) = -445.49983416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2600 total energy-change (2. order) : 0.7935767E-01 (-0.8250400E-01) number of electron 326.0000118 magnetization augmentation part 9.1554992 magnetization Broyden mixing: rms(total) = 0.10201E+00 rms(broyden)= 0.95056E-01 rms(prec ) = 0.10789E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0569 2.8338 2.4787 0.7371 0.7371 0.9592 0.9592 0.9309 0.7757 0.4601 0.3771 0.3771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38266.94227349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80407186 PAW double counting = 34688.07686030 -34018.48409133 entropy T*S EENTRO = -0.02844075 eigenvalues EBANDS = -2588.32914702 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44185758 eV energy without entropy = -445.41341682 energy(sigma->0) = -445.43237732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1760738E-01 (-0.1556928E-02) number of electron 326.0000117 magnetization augmentation part 9.1587424 magnetization Broyden mixing: rms(total) = 0.91144E-01 rms(broyden)= 0.90922E-01 rms(prec ) = 0.10201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9822 2.8167 2.5002 0.7372 0.7372 0.9634 0.9634 0.9061 0.7720 0.4248 0.3749 0.3749 0.2156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38266.91269195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80063549 PAW double counting = 34664.97227548 -33995.37034720 entropy T*S EENTRO = -0.03068371 eigenvalues EBANDS = -2588.37981591 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45946495 eV energy without entropy = -445.42878125 energy(sigma->0) = -445.44923705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.2627005E-02 (-0.1777511E-03) number of electron 326.0000118 magnetization augmentation part 9.1654725 magnetization Broyden mixing: rms(total) = 0.75160E-01 rms(broyden)= 0.75160E-01 rms(prec ) = 0.84268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9444 2.7265 2.5081 0.9723 0.9433 0.9433 0.7299 0.7299 0.7815 0.4286 0.3705 0.3705 0.3865 0.3865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38266.76555231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78902165 PAW double counting = 34654.74649197 -33985.13854187 entropy T*S EENTRO = -0.03344364 eigenvalues EBANDS = -2588.51597661 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45683795 eV energy without entropy = -445.42339431 energy(sigma->0) = -445.44569007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.5181641E-03 (-0.3332607E-04) number of electron 326.0000118 magnetization augmentation part 9.1676178 magnetization Broyden mixing: rms(total) = 0.68458E-01 rms(broyden)= 0.68457E-01 rms(prec ) = 0.77072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0403 2.7710 2.3787 1.1767 1.1767 0.9496 0.9496 0.9501 0.9501 0.7078 0.7078 0.5720 0.5170 0.3783 0.3783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38266.73243343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78620973 PAW double counting = 34652.63270252 -33983.02407603 entropy T*S EENTRO = -0.03427638 eigenvalues EBANDS = -2588.54560904 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45631978 eV energy without entropy = -445.42204340 energy(sigma->0) = -445.44489432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) : 0.8023790E-03 (-0.6631429E-03) number of electron 326.0000118 magnetization augmentation part 9.1939289 magnetization Broyden mixing: rms(total) = 0.14512E-01 rms(broyden)= 0.12977E-01 rms(prec ) = 0.15504E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0311 2.7873 2.4260 1.3594 1.0888 1.0888 0.9423 0.9423 0.8071 0.8071 0.6685 0.6685 0.6388 0.4855 0.3779 0.3779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38266.76541728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77346026 PAW double counting = 34618.74707061 -33949.12704711 entropy T*S EENTRO = -0.04813071 eigenvalues EBANDS = -2588.49661602 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45551740 eV energy without entropy = -445.40738669 energy(sigma->0) = -445.43947383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1569095E-02 (-0.1103651E-03) number of electron 326.0000118 magnetization augmentation part 9.1914065 magnetization Broyden mixing: rms(total) = 0.58439E-02 rms(broyden)= 0.58290E-02 rms(prec ) = 0.72158E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0528 2.8423 2.4578 1.4811 1.1304 1.1304 0.8233 0.8233 0.9681 0.9681 0.9691 0.6990 0.6990 0.5996 0.4971 0.3781 0.3781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38266.75676516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77446750 PAW double counting = 34617.67823266 -33948.05922558 entropy T*S EENTRO = -0.04650217 eigenvalues EBANDS = -2588.50845659 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45708650 eV energy without entropy = -445.41058433 energy(sigma->0) = -445.44158577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.2474128E-02 (-0.6769748E-04) number of electron 326.0000118 magnetization augmentation part 9.2039045 magnetization Broyden mixing: rms(total) = 0.38371E-01 rms(broyden)= 0.38239E-01 rms(prec ) = 0.43795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0842 2.6709 2.4331 2.4331 1.1948 1.1948 1.0442 1.0442 0.8329 0.8329 0.6795 0.6795 0.8460 0.3781 0.3781 0.6465 0.6465 0.4958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38266.62552511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76402578 PAW double counting = 34610.48292047 -33940.85775379 entropy T*S EENTRO = -0.05224514 eigenvalues EBANDS = -2588.63214568 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45956063 eV energy without entropy = -445.40731548 energy(sigma->0) = -445.44214558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3322729E-03 (-0.3253779E-04) number of electron 326.0000118 magnetization augmentation part 9.2001210 magnetization Broyden mixing: rms(total) = 0.25024E-01 rms(broyden)= 0.25015E-01 rms(prec ) = 0.28479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1318 2.7930 2.7930 1.9670 1.7271 1.2364 1.2364 1.0281 1.0281 0.8314 0.8314 0.8228 0.8228 0.6948 0.6948 0.6118 0.4969 0.3781 0.3781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38266.60229353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76964324 PAW double counting = 34618.61282084 -33948.98921405 entropy T*S EENTRO = -0.05000131 eigenvalues EBANDS = -2588.66201094 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45989290 eV energy without entropy = -445.40989159 energy(sigma->0) = -445.44322580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.9617968E-03 (-0.2391890E-04) number of electron 326.0000118 magnetization augmentation part 9.1992460 magnetization Broyden mixing: rms(total) = 0.23738E-01 rms(broyden)= 0.23738E-01 rms(prec ) = 0.27266E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1926 3.7054 2.8718 2.6546 1.3590 1.3590 1.3453 0.8717 0.8717 0.9722 0.9722 0.6904 0.6904 0.8370 0.8370 0.7684 0.3781 0.3781 0.4971 0.6007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38266.56465223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77386507 PAW double counting = 34624.55739667 -33954.93604003 entropy T*S EENTRO = -0.04990316 eigenvalues EBANDS = -2588.70268386 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46085470 eV energy without entropy = -445.41095154 energy(sigma->0) = -445.44422031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2288 total energy-change (2. order) :-0.1796242E-03 (-0.2610685E-04) number of electron 326.0000118 magnetization augmentation part 9.1922065 magnetization Broyden mixing: rms(total) = 0.41826E-02 rms(broyden)= 0.37424E-02 rms(prec ) = 0.42217E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2280 5.0057 2.4804 2.4804 1.4581 1.4581 0.9733 0.9733 1.0796 1.0796 1.0833 0.8523 0.8523 0.6957 0.6957 0.8584 0.3781 0.3781 0.4969 0.6511 0.6290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38266.55941763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78364080 PAW double counting = 34634.50642263 -33964.88845074 entropy T*S EENTRO = -0.04639537 eigenvalues EBANDS = -2588.71799686 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46103432 eV energy without entropy = -445.41463895 energy(sigma->0) = -445.44556920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2244614E-03 (-0.9884176E-05) number of electron 326.0000118 magnetization augmentation part 9.1917333 magnetization Broyden mixing: rms(total) = 0.28048E-02 rms(broyden)= 0.27777E-02 rms(prec ) = 0.32277E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2411 5.1254 2.4967 2.4967 1.6877 1.6877 1.0660 1.0660 1.1732 1.1732 0.8544 0.8544 0.6928 0.6928 0.3781 0.3781 0.8674 0.8340 0.7172 0.7172 0.6075 0.4972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38266.54087971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78520291 PAW double counting = 34630.90306841 -33961.28522400 entropy T*S EENTRO = -0.04633722 eigenvalues EBANDS = -2588.73825203 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46125878 eV energy without entropy = -445.41492156 energy(sigma->0) = -445.44581304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.7846661E-04 (-0.1493043E-05) number of electron 326.0000118 magnetization augmentation part 9.1907026 magnetization Broyden mixing: rms(total) = 0.72650E-03 rms(broyden)= 0.63869E-03 rms(prec ) = 0.73207E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2997 6.0758 2.7033 2.4964 1.8026 1.8026 1.1268 1.1268 1.0493 1.0493 0.8585 0.8585 1.0505 1.0505 0.6915 0.6915 0.8299 0.8299 0.3781 0.3781 0.4973 0.6066 0.6405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38266.47500525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78506475 PAW double counting = 34629.38659034 -33959.76856709 entropy T*S EENTRO = -0.04578964 eigenvalues EBANDS = -2588.80479322 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46133725 eV energy without entropy = -445.41554761 energy(sigma->0) = -445.44607404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1200 total energy-change (2. order) :-0.9614034E-04 (-0.9260596E-06) number of electron 326.0000118 magnetization augmentation part 9.1903322 magnetization Broyden mixing: rms(total) = 0.11902E-02 rms(broyden)= 0.11803E-02 rms(prec ) = 0.13517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3363 6.7481 2.8310 2.1622 2.1622 1.4989 1.4989 1.2704 1.2704 1.0832 1.0832 0.8598 0.8598 0.6916 0.6916 0.8446 0.8446 0.9044 0.9044 0.3781 0.3781 0.4972 0.6616 0.6115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38266.37335998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78327897 PAW double counting = 34629.35209830 -33959.73382529 entropy T*S EENTRO = -0.04561465 eigenvalues EBANDS = -2588.90517358 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46143339 eV energy without entropy = -445.41581874 energy(sigma->0) = -445.44622850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.4312061E-04 (-0.5896720E-06) number of electron 326.0000118 magnetization augmentation part 9.1905372 magnetization Broyden mixing: rms(total) = 0.41027E-03 rms(broyden)= 0.40798E-03 rms(prec ) = 0.46126E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3647 7.1171 2.7893 2.4190 2.4190 1.7186 1.7186 1.1010 1.1010 1.0635 1.0635 0.8600 0.8600 1.0583 1.0583 0.6919 0.6919 0.8339 0.8339 0.8347 0.3781 0.3781 0.4972 0.6548 0.6112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38266.29126815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78138920 PAW double counting = 34628.98653930 -33959.36787456 entropy T*S EENTRO = -0.04575869 eigenvalues EBANDS = -2588.98566645 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46147651 eV energy without entropy = -445.41571782 energy(sigma->0) = -445.44622361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1864702E-04 (-0.1635051E-06) number of electron 326.0000118 magnetization augmentation part 9.1907261 magnetization Broyden mixing: rms(total) = 0.24639E-03 rms(broyden)= 0.24235E-03 rms(prec ) = 0.27711E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 7.4611 3.0387 2.3304 2.3304 1.8759 1.8759 1.1857 1.1857 1.0756 1.0756 1.1693 1.1693 0.8597 0.8597 0.6918 0.6918 0.3781 0.3781 0.8465 0.8465 0.8272 0.8272 0.4972 0.6103 0.6660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38266.24867776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78064557 PAW double counting = 34628.67167173 -33959.05263530 entropy T*S EENTRO = -0.04583403 eigenvalues EBANDS = -2589.02782822 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46149516 eV energy without entropy = -445.41566113 energy(sigma->0) = -445.44621715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.1506834E-04 (-0.2018224E-06) number of electron 326.0000118 magnetization augmentation part 9.1908199 magnetization Broyden mixing: rms(total) = 0.40077E-03 rms(broyden)= 0.40007E-03 rms(prec ) = 0.44247E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 7.6347 2.8911 2.7238 2.4835 1.7921 1.7921 1.1664 1.1664 1.2093 1.2093 1.0710 1.0710 0.8605 0.8605 0.6919 0.6919 0.9763 0.9763 0.3781 0.3781 0.8837 0.8287 0.8287 0.4972 0.6109 0.6565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38266.21481145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78027488 PAW double counting = 34628.76799143 -33959.14891224 entropy T*S EENTRO = -0.04586578 eigenvalues EBANDS = -2589.06134992 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46151023 eV energy without entropy = -445.41564445 energy(sigma->0) = -445.44622163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8302457E-05 (-0.8640714E-07) number of electron 326.0000118 magnetization augmentation part 9.1908199 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23567.57928865 -Hartree energ DENC = -38266.19485765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78056719 PAW double counting = 34628.74322305 -33959.12437144 entropy T*S EENTRO = -0.04576477 eigenvalues EBANDS = -2589.08147777 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46151853 eV energy without entropy = -445.41575376 energy(sigma->0) = -445.44626360 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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0.843E+01 -.376E-02 0.154E-02 0.827E-02 ----------------------------------------------------------------------------------------------- -.626E+02 0.583E+02 0.288E+02 -.568E-13 0.171E-11 -.284E-13 0.626E+02 -.584E+02 -.288E+02 -.153E-02 0.501E-01 0.310E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50776 7.78890 0.68361 -0.002846 0.023291 0.014049 6.51099 9.75674 4.82141 0.004791 0.001059 -0.004274 0.76101 7.78528 2.09314 -0.004386 0.014626 0.001900 0.76353 9.71496 3.44988 -0.016653 -0.000430 0.012181 6.57406 13.69572 4.74818 -0.008343 0.040811 0.022575 0.80076 13.63035 3.33212 0.115860 0.004984 0.039055 6.53008 11.62476 0.70260 0.004813 -0.005104 -0.031771 6.47834 5.81638 4.79283 -0.000063 -0.008292 -0.011245 0.77085 11.62338 2.10574 0.008241 -0.041500 -0.040865 0.73023 5.79772 3.40266 0.000676 0.005215 0.004652 2.64501 16.76059 5.60375 0.250668 0.064491 -0.066268 6.50943 7.79809 6.12163 0.003060 0.003875 0.015140 6.51734 9.72846 10.17525 -0.004591 -0.006988 -0.025700 0.76383 7.82729 7.52255 -0.001202 -0.012753 -0.028501 0.76799 9.81669 8.79526 -0.006499 -0.049750 0.048646 6.51666 13.62334 10.28324 0.046266 0.001228 -0.019908 0.80122 13.74124 8.96625 0.051489 -0.019087 -0.109118 6.52131 11.74847 6.10104 -0.008213 -0.017928 0.024220 6.47867 5.79710 10.21589 0.000825 0.009340 -0.001437 0.76688 11.82291 7.51716 -0.009719 -0.025358 0.036793 0.73315 5.82677 8.82995 -0.000716 -0.004662 0.011054 2.67464 7.78599 0.68219 0.004353 0.006367 0.018924 2.67652 9.78715 4.82439 0.007936 -0.036243 -0.044225 4.58927 7.79357 2.09409 0.009039 0.010053 -0.001934 4.59410 9.72489 3.45190 0.029309 -0.018136 0.002481 2.74204 13.72241 4.70021 0.018254 0.062773 0.066410 4.67153 13.63497 3.33028 -0.087997 0.054387 0.076748 2.69530 11.60235 0.73780 0.020776 -0.034375 0.009861 2.64603 5.82159 4.79102 0.001428 -0.007880 -0.013520 4.62545 11.62722 2.09691 0.019106 -0.001730 0.019799 4.56219 5.80378 3.40279 0.002698 0.010691 0.002283 2.67385 7.81372 6.11178 0.004727 -0.025104 0.034489 2.67815 9.72617 10.18219 0.013125 0.002743 -0.026006 4.58847 7.80676 7.51597 0.006737 0.004455 -0.012340 4.59440 9.78168 8.80404 0.019090 -0.015411 0.043665 2.69391 13.57999 10.33261 0.045397 0.030116 -0.015007 4.58382 13.66778 8.93441 0.049299 0.072051 -0.031030 2.67691 11.78050 6.10274 0.016573 0.116580 -0.027353 2.64761 5.79591 10.21741 0.003034 -0.011833 -0.008195 4.59623 11.76393 7.50152 0.010949 0.021334 0.020481 4.56202 5.81401 8.82835 0.002243 -0.005282 0.008851 4.56768 16.71452 8.06962 -0.163514 -0.008516 0.019772 2.82132 15.10277 5.57371 0.035218 0.038006 -0.127100 0.84809 14.93861 2.28468 -0.049343 -0.015600 -0.042324 2.56401 4.51916 5.86111 -0.003032 0.019961 0.014816 0.64594 4.48747 2.34194 0.004148 0.012797 -0.001758 2.79788 14.90803 0.51792 0.002033 0.016324 0.078035 1.10026 15.22081 8.29039 -0.023159 -0.401651 0.218926 2.56201 4.48931 0.44452 0.000895 0.000866 0.004408 0.64795 4.53959 7.74164 0.002178 0.015777 -0.004236 6.61449 14.98846 5.77962 0.022953 -0.110727 0.007634 4.71353 14.96095 2.30276 0.002321 -0.034458 -0.042477 6.39368 4.51420 5.86308 0.002822 0.006354 0.006040 4.47946 4.49486 2.34021 0.003233 0.014048 -0.000374 6.59444 14.94286 0.48366 -0.015624 0.032025 0.041343 4.57477 15.07578 8.07729 0.032446 0.136008 0.051102 6.39445 4.48968 0.44256 0.007449 0.011135 -0.001706 4.47969 4.52344 7.74451 0.003552 0.006398 -0.002911 0.08332 15.02072 1.62787 -0.006380 0.044262 -0.008353 7.15316 4.43469 6.51670 0.001378 -0.007535 0.000224 1.40348 4.39954 1.68846 0.000408 -0.002963 0.005075 2.01959 15.04597 1.14504 0.008019 0.016281 0.011876 0.40817 15.69793 7.80586 -0.136191 0.295008 -0.242822 7.15248 4.40199 1.09545 -0.002616 -0.006773 -0.001936 1.40953 4.44873 7.09170 0.000225 0.002312 0.002658 7.17597 15.76850 5.58796 0.037906 0.148737 0.009032 3.93494 15.04642 1.65840 0.032884 0.017079 0.013581 3.32389 4.42851 6.51242 0.001416 0.006986 -0.001284 5.23736 4.40748 1.68692 -0.003557 -0.006179 0.005271 5.83041 15.05355 1.13843 0.016887 0.018230 -0.002917 3.32023 4.40356 1.09748 -0.001786 -0.006973 -0.002064 5.24011 4.43863 7.09217 0.000346 -0.007267 0.003553 3.31037 19.13052 7.16075 -0.015719 0.250237 0.022296 3.39622 17.41132 7.03450 -0.149407 0.223166 0.112934 6.05956 17.19351 7.74684 -0.148026 -0.064613 0.088235 2.31400 17.24210 4.10214 -0.102839 0.055031 -0.073459 4.18002 17.23479 9.52648 0.157721 -0.092376 0.157569 1.06141 16.89296 6.11654 0.106723 -0.044094 -0.100640 3.29208 20.10192 7.20380 -0.010664 -0.225852 0.006488 4.37259 17.37318 5.30291 -0.270843 -0.564077 -0.240067 ----------------------------------------------------------------------------------- total drift: 0.047210 0.011802 0.047054 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.4615185279 eV energy without entropy= -445.4157537582 energy(sigma->0) = -445.44626360 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.923 0.056 1.704 2 0.723 0.927 0.061 1.712 3 0.724 0.924 0.057 1.705 4 0.723 0.932 0.062 1.718 5 0.706 0.921 0.164 1.791 6 0.712 0.922 0.153 1.787 7 0.726 0.938 0.059 1.723 8 0.706 0.915 0.148 1.769 9 0.726 0.941 0.059 1.726 10 0.706 0.916 0.148 1.771 11 0.597 0.894 0.463 1.953 12 0.725 0.926 0.057 1.709 13 0.723 0.929 0.062 1.714 14 0.725 0.922 0.057 1.705 15 0.724 0.920 0.060 1.703 16 0.711 0.927 0.152 1.790 17 0.707 0.925 0.165 1.797 18 0.725 0.922 0.056 1.703 19 0.706 0.916 0.148 1.771 20 0.727 0.912 0.055 1.694 21 0.706 0.914 0.148 1.768 22 0.724 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.724 0.923 0.056 1.704 25 0.723 0.931 0.062 1.716 26 0.704 0.912 0.173 1.790 27 0.713 0.918 0.152 1.783 28 0.726 0.945 0.060 1.731 29 0.706 0.914 0.148 1.768 30 0.726 0.941 0.059 1.726 31 0.706 0.916 0.148 1.770 32 0.725 0.924 0.057 1.706 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.922 0.060 1.706 36 0.710 0.936 0.154 1.801 37 0.704 0.918 0.168 1.790 38 0.726 0.918 0.055 1.699 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.056 1.699 41 0.706 0.915 0.148 1.769 42 0.627 0.951 0.483 2.061 43 1.237 2.965 0.005 4.207 44 1.248 2.935 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.937 0.009 4.194 48 1.249 2.937 0.011 4.197 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.941 0.010 4.196 52 1.248 2.934 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.935 0.009 4.192 56 1.236 2.970 0.005 4.211 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 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 0.150 0.006 0.000 0.156 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.152 67 0.135 0.006 0.000 0.141 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 0.134 0.007 0.000 0.141 74 1.030 2.018 0.007 3.055 75 1.474 3.748 0.006 5.227 76 1.474 3.752 0.006 5.231 77 1.475 3.748 0.006 5.228 78 1.471 3.751 0.004 5.226 79 1.471 3.744 0.007 5.222 80 1.489 3.655 0.003 5.148 -------------------------------------------------- tot 61.83 110.30 5.00 177.14 total amount of memory used by VASP MPI-rank0 810219. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9204. 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): 798.961 User time (sec): 797.097 System time (sec): 1.864 Elapsed time (sec): 798.993 Maximum memory used (kb): 1604068. Average memory used (kb): N/A Minor page faults: 184756 Major page faults: 0 Voluntary context switches: 8658