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 2024.09.13 20:45:03 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 = 60 ALGO = Normal (blocked Davidson) ISPIN = 2 MAGMOM = -0.003 0 -0.001 0.001 0 0.017 0.061 0.015 -0.001 0.006 3*0.001 0 -0.003 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.172 0.017 0 0.017 -0.041 0.006 2*0 0.001 0 -0.001 -0.008 0.023 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 19*0 0.106 0.004 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 0.99 0.32 0.75 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 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 Cl 06Sep2000 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 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 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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07 0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07 1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06 1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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 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 Cl 06Sep2000 : energy of atom 3 EATOM= -409.7259 kinetic energy error for atom= 0.0089 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 5 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (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 0.310 0.477 0.122- 58 2.01 2 0.938 0.611 0.428- 66 0.48 67 1.53 56 2.49 11 2.59 3 0.689 0.472 0.258- 22 1.50 29 2.29 23 2.30 4 0.401 0.576 0.359- 58 2.13 5 0.001 0.237 0.432- 49 2.14 25 2.29 6 2.29 16 2.33 6 0.251 0.237 0.317- 5 2.29 24 2.29 8 2.33 7 0.001 0.310 0.063- 8 2.34 27 2.34 18 2.37 8 0.251 0.310 0.187- 6 2.33 7 2.34 26 2.34 10 2.37 9 0.001 0.387 0.437- 10 2.34 29 2.34 16 2.37 10 0.251 0.387 0.313- 9 2.34 28 2.34 8 2.37 11 0.077 0.518 0.453- 56 0.35 2 2.59 12 0.043 0.566 0.988- 45 2.18 57 2.38 13 0.192 0.503 0.773- 44 1.44 14 0.142 0.626 0.756- 39 1.91 31 2.17 57 2.30 15 0.251 0.237 0.817- 34 2.29 17 2.33 16 0.001 0.310 0.563- 5 2.33 17 2.34 36 2.34 9 2.37 17 0.251 0.310 0.687- 15 2.33 16 2.34 19 2.37 18 0.001 0.387 0.937- 19 2.34 38 2.34 7 2.37 19 0.251 0.387 0.813- 18 2.34 37 2.34 17 2.37 30 2.59 20 0.833 0.520 0.786- 32 1.08 40 1.15 33 1.89 46 2.21 21 0.870 0.751 0.898- 39 2.32 22 0.865 0.477 0.199- 3 1.50 23 1.64 23 0.893 0.538 0.245- 22 1.64 3 2.30 24 0.501 0.237 0.432- 6 2.29 25 2.29 25 0.751 0.237 0.317- 53 1.83 24 2.29 5 2.29 27 2.33 26 0.501 0.310 0.063- 34 2.33 27 2.34 8 2.34 37 2.37 27 0.751 0.310 0.187- 53 2.02 25 2.33 26 2.34 7 2.34 29 2.37 28 0.501 0.387 0.437- 10 2.34 29 2.34 29 0.751 0.387 0.313- 3 2.29 9 2.34 28 2.34 27 2.37 30 0.463 0.439 0.673- 44 1.94 19 2.59 31 0.405 0.613 0.824- 14 2.17 55 2.48 33 2.50 32 0.859 0.508 0.692- 20 1.08 40 1.38 33 2.65 33 0.714 0.582 0.831- 57 1.53 40 1.69 43 1.71 20 1.89 46 2.05 31 2.50 32 2.65 34 0.501 0.237 0.932- 50 2.01 35 2.29 15 2.29 26 2.33 35 0.751 0.237 0.817- 54 1.67 73 1.69 34 2.29 36 2.33 36 0.751 0.310 0.687- 35 2.33 16 2.34 38 2.37 37 0.501 0.387 0.937- 19 2.34 38 2.34 26 2.37 38 0.751 0.387 0.813- 18 2.34 37 2.34 36 2.37 39 0.033 0.693 0.779- 14 1.91 41 2.14 21 2.32 57 2.39 40 0.875 0.559 0.739- 20 1.15 32 1.38 33 1.69 57 1.91 41 0.123 0.696 0.592- 39 2.14 42 0.509 0.632 0.531- 43 0.712 0.640 0.914- 57 1.53 33 1.71 44 0.367 0.486 0.798- 13 1.44 30 1.94 45 0.021 0.622 0.140- 62 1.22 12 2.18 46 0.771 0.536 0.981- 48 0.56 33 2.05 20 2.21 47 0.588 0.608 0.122- 64 1.04 48 0.707 0.532 0.004- 46 0.56 49 0.071 0.168 0.535- 68 0.62 5 2.14 50 0.345 0.225 0.079- 34 2.01 51 0.134 0.170 0.984- 52 0.638 0.191 0.146- 71 1.01 53 1.75 53 0.815 0.234 0.154- 52 1.75 25 1.83 27 2.02 54 0.877 0.187 0.772- 73 0.10 35 1.67 55 0.310 0.669 0.999- 31 2.48 56 0.104 0.528 0.467- 11 0.35 2 2.49 57 0.874 0.618 0.849- 33 1.53 43 1.53 40 1.91 14 2.30 12 2.38 39 2.39 58 0.236 0.538 0.228- 1 2.01 4 2.13 59 0.742 0.752 0.594- 60 0.180 0.715 0.355- 61 0.258 0.564 0.078- 62 0.886 0.623 0.081- 45 1.22 63 0.743 0.649 0.170- 64 0.492 0.630 0.081- 47 1.04 65 0.691 0.452 0.938- 66 0.977 0.621 0.454- 2 0.48 67 0.121 0.631 0.459- 2 1.53 68 0.103 0.147 0.515- 49 0.62 69 0.336 0.160 0.267- 70 0.206 0.167 0.767- 71 0.591 0.195 0.059- 52 1.01 72 0.469 0.160 0.086- 73 0.888 0.188 0.776- 54 0.10 35 1.69 74 0.196 0.004 0.221- 75 0.971 0.846 0.006- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- 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 . Analysis of constrained symmetry for selective dynamics: ===================================================================== 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 constrained configuration has the point symmetry C_1 . Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== 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 overall 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) 0.310371550 0.476659870 0.121880740 0.937930670 0.611069460 0.427804520 0.688834050 0.472145520 0.257725170 0.400889620 0.575628160 0.359450720 0.000907210 0.237357110 0.432322880 0.250907210 0.237357110 0.317337480 0.000907210 0.310274470 0.062940020 0.250907210 0.310274470 0.186720340 0.000907210 0.386778600 0.436552470 0.250907210 0.386778600 0.313107890 0.076828110 0.518490180 0.453349370 0.043111820 0.566182520 0.988413660 0.191572290 0.503363120 0.772986550 0.141653370 0.625783020 0.755709610 0.250907210 0.237357110 0.817337480 0.000907210 0.310274470 0.562940020 0.250907210 0.310274470 0.686720340 0.000907210 0.386778600 0.936552470 0.250907210 0.386778600 0.813107890 0.833377740 0.519927850 0.785783880 0.869877570 0.750776560 0.898003540 0.865001270 0.477342800 0.198571950 0.892588960 0.538467060 0.245121320 0.500907210 0.237357110 0.432322880 0.750907210 0.237357110 0.317337480 0.500907210 0.310274470 0.062940020 0.750907210 0.310274470 0.186720340 0.500907210 0.386778600 0.436552470 0.750907210 0.386778600 0.313107890 0.463053730 0.439438720 0.672940000 0.404922300 0.613301150 0.823823700 0.858842850 0.508173910 0.691801150 0.714187800 0.582169160 0.830539870 0.500907210 0.237357110 0.932322880 0.750907210 0.237357110 0.817337480 0.750907210 0.310274470 0.686720340 0.500907210 0.386778600 0.936552470 0.750907210 0.386778600 0.813107890 0.032771290 0.692960050 0.779017000 0.874608420 0.558550300 0.739018740 0.122703960 0.696199340 0.592039790 0.509414670 0.631840110 0.530563410 0.711536410 0.639599730 0.914282340 0.366764660 0.485618810 0.798143020 0.021301400 0.622356850 0.140243200 0.770600010 0.536188700 0.980899600 0.588414250 0.607514060 0.122284150 0.706593420 0.531880400 0.004157500 0.071294940 0.168420410 0.534700160 0.345093210 0.225151530 0.079138840 0.133621520 0.170263330 0.984134470 0.637570260 0.190944040 0.145808210 0.815110450 0.234026690 0.154403900 0.876630410 0.186985030 0.771986000 0.309723860 0.668963660 0.999260570 0.103618500 0.528276590 0.466780490 0.873882180 0.617550560 0.849401270 0.236206280 0.537777780 0.227602870 0.742230690 0.751848990 0.594412080 0.180220860 0.714808240 0.354991680 0.258286940 0.564133480 0.078045430 0.885976870 0.623495110 0.081181100 0.743096640 0.648704290 0.169746880 0.491886520 0.630205680 0.080554560 0.690550970 0.451797220 0.937914660 0.977002080 0.621078110 0.453835740 0.121213020 0.630591030 0.459014540 0.102993250 0.147406300 0.514547640 0.335560640 0.160193810 0.266568980 0.205646970 0.167238870 0.766611090 0.591287440 0.194806070 0.059417040 0.469247160 0.160073340 0.085755940 0.888246050 0.188142010 0.776280150 0.195614050 0.004376190 0.220567720 0.970505760 0.846044540 0.006394330 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.043498497 0.000000000 0.000000000 0.333333333 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 0.043498497 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 0.333333 0.000000 0.000000 2.000000 0.000000 0.000000 0.500000 1.000000 0.333333 0.000000 0.500000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.043498 0.000000 0.000000 2.000000 0.000000 0.000000 0.046137 1.000000 0.043498 0.000000 0.046137 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 189 number of dos NEDOS = 301 number of ions NIONS = 75 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 = 40 14 5 15 1 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 = 2 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 = 60; 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 35.45 1.00 14.00 Ionic Valenz ZVAL = 4.00 6.00 7.00 1.00 5.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.99 0.32 0.75 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 299.0000 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 = 0.13E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 28.04 189.25 Fermi-wavevector in a.u.,A,eV,Ry = 0.854412 1.614604 9.932518 0.730019 Thomas-Fermi vector in A = 1.971004 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 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 39 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 0.167 0.04349850 0.00000000 0.00000000 0.333 0.00000000 0.00000000 0.04613712 0.167 0.04349850 0.00000000 0.04613712 0.333 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.167 0.33333333 0.00000000 0.00000000 0.333 0.00000000 0.00000000 0.50000000 0.167 0.33333333 0.00000000 0.50000000 0.333 position of ions in fractional coordinates (direct lattice) 0.31037155 0.47665987 0.12188074 0.93793067 0.61106946 0.42780452 0.68883405 0.47214552 0.25772517 0.40088962 0.57562816 0.35945072 0.00090721 0.23735711 0.43232288 0.25090721 0.23735711 0.31733748 0.00090721 0.31027447 0.06294002 0.25090721 0.31027447 0.18672034 0.00090721 0.38677860 0.43655247 0.25090721 0.38677860 0.31310789 0.07682811 0.51849018 0.45334937 0.04311182 0.56618252 0.98841366 0.19157229 0.50336312 0.77298655 0.14165337 0.62578302 0.75570961 0.25090721 0.23735711 0.81733748 0.00090721 0.31027447 0.56294002 0.25090721 0.31027447 0.68672034 0.00090721 0.38677860 0.93655247 0.25090721 0.38677860 0.81310789 0.83337774 0.51992785 0.78578388 0.86987757 0.75077656 0.89800354 0.86500127 0.47734280 0.19857195 0.89258896 0.53846706 0.24512132 0.50090721 0.23735711 0.43232288 0.75090721 0.23735711 0.31733748 0.50090721 0.31027447 0.06294002 0.75090721 0.31027447 0.18672034 0.50090721 0.38677860 0.43655247 0.75090721 0.38677860 0.31310789 0.46305373 0.43943872 0.67294000 0.40492230 0.61330115 0.82382370 0.85884285 0.50817391 0.69180115 0.71418780 0.58216916 0.83053987 0.50090721 0.23735711 0.93232288 0.75090721 0.23735711 0.81733748 0.75090721 0.31027447 0.68672034 0.50090721 0.38677860 0.93655247 0.75090721 0.38677860 0.81310789 0.03277129 0.69296005 0.77901700 0.87460842 0.55855030 0.73901874 0.12270396 0.69619934 0.59203979 0.50941467 0.63184011 0.53056341 0.71153641 0.63959973 0.91428234 0.36676466 0.48561881 0.79814302 0.02130140 0.62235685 0.14024320 0.77060001 0.53618870 0.98089960 0.58841425 0.60751406 0.12228415 0.70659342 0.53188040 0.00415750 0.07129494 0.16842041 0.53470016 0.34509321 0.22515153 0.07913884 0.13362152 0.17026333 0.98413447 0.63757026 0.19094404 0.14580821 0.81511045 0.23402669 0.15440390 0.87663041 0.18698503 0.77198600 0.30972386 0.66896366 0.99926057 0.10361850 0.52827659 0.46678049 0.87388218 0.61755056 0.84940127 0.23620628 0.53777778 0.22760287 0.74223069 0.75184899 0.59441208 0.18022086 0.71480824 0.35499168 0.25828694 0.56413348 0.07804543 0.88597687 0.62349511 0.08118110 0.74309664 0.64870429 0.16974688 0.49188652 0.63020568 0.08055456 0.69055097 0.45179722 0.93791466 0.97700208 0.62107811 0.45383574 0.12121302 0.63059103 0.45901454 0.10299325 0.14740630 0.51454764 0.33556064 0.16019381 0.26656898 0.20564697 0.16723887 0.76661109 0.59128744 0.19480607 0.05941704 0.46924716 0.16007334 0.08575594 0.88824605 0.18814201 0.77628015 0.19561405 0.00437619 0.22056772 0.97050576 0.84604454 0.00639433 position of ions in cartesian coordinates (Angst): 2.37840822 12.07198320 1.32085327 7.18745652 15.47606736 4.63622881 5.27860421 11.95765187 2.79303468 3.07205725 14.57847391 3.89546091 0.00695204 6.01135364 4.68519545 1.92272704 6.01135364 3.43906878 0.00695204 7.85807328 0.68209736 1.92272704 7.85807328 2.02353687 0.00695204 9.79563218 4.73103262 1.92272704 9.79563218 3.39323161 0.58874149 13.13138600 4.91306499 0.33037019 14.33925174 10.71169582 1.46803762 12.74827505 8.37705622 1.08550394 15.84870592 8.18982153 1.92272704 6.01135364 8.85769878 0.00695204 7.85807328 6.10072736 1.92272704 7.85807328 7.44216687 0.00695204 9.79563218 10.14966262 1.92272704 9.79563218 8.81186161 6.38625696 13.16779671 8.51574421 6.66595881 19.01431731 9.73189784 6.62859123 12.08927922 2.15197585 6.83999846 13.63732445 2.65644348 3.83850204 6.01135364 4.68519545 5.75427704 6.01135364 3.43906878 3.83850204 7.85807328 0.68209736 5.75427704 7.85807328 2.02353687 3.83850204 9.79563218 4.73103262 5.75427704 9.79563218 3.39323161 3.54842704 11.12931291 7.29282574 3.10296008 15.53258759 8.92799163 6.58139864 12.87011408 7.49722893 5.47289253 14.74413258 9.00077651 3.83850204 6.01135364 10.10382545 5.75427704 6.01135364 8.85769878 5.75427704 7.85807328 7.44216687 3.83850204 9.79563218 10.14966262 5.75427704 9.79563218 8.81186161 0.25112967 17.55004482 8.44240977 6.70221178 14.14595661 8.00893823 0.94029272 17.63208372 6.41608913 3.90369556 16.00210899 5.74985362 5.45257466 16.19863068 9.90831543 2.81055427 12.29887911 8.64968342 0.16323476 15.76193405 1.51985202 5.90518494 13.57962225 10.63026400 4.50907724 15.38602259 1.32522513 5.41469604 13.47050939 0.04505591 0.54634025 4.26544899 5.79468466 2.64448378 5.70223268 0.85764819 1.02395507 4.31212315 10.66532113 4.88576466 4.83588695 1.58016148 6.24627289 5.92700676 1.67331521 6.71770649 4.73562027 8.36621300 2.37344491 16.94230745 10.82924660 0.79403893 13.37923857 5.05862153 6.69664653 15.64020899 9.20518241 1.81007234 13.61986761 2.46659148 5.68778800 19.04147789 6.44179826 1.38105047 18.10337645 3.84713713 1.97927865 14.28735734 0.84579862 6.78932935 15.79076185 0.87978069 5.69442386 16.42921459 1.83959107 3.76937559 15.96071509 0.87299071 5.29176114 11.44230675 10.16442503 7.48686464 15.72954843 4.91833591 0.92886749 15.97047454 4.97445991 0.78924757 3.73324144 5.57628656 2.57143474 4.05710047 2.88887734 1.57589330 4.23552507 8.30796370 4.53109478 4.93369749 0.64391791 3.59588791 4.05404942 0.92935942 6.80671831 4.76492217 8.41274982 1.49901003 0.11083226 2.39034973 7.43708269 21.42709323 0.06929702 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178 maximum and minimum number of plane-waves per node : 38281 38169 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 477791. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8423. kBytes fftplans : 26165. kBytes grid : 99554. kBytes one-center: 460. kBytes wavefun : 313189. 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 299.0000000 magnetization 0.4450000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2364 Maximum index for augmentation-charges 1508 (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 : 3168 total energy-change (2. order) : 0.3657127E+04 (-0.1029518E+05) number of electron 299.0000000 magnetization 0.4450000 augmentation part 299.0000000 magnetization 0.4450000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -34937.99692473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.39107200 PAW double counting = 10239.95902789 -9563.30171726 entropy T*S EENTRO = 0.00733511 eigenvalues EBANDS = -475.02228230 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3657.12730171 eV energy without entropy = 3657.11996660 energy(sigma->0) = 3657.12485667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 4122 total energy-change (2. order) :-0.1962547E+04 (-0.1886552E+04) number of electron 299.0000000 magnetization 0.4450000 augmentation part 299.0000000 magnetization 0.4450000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -34937.99692473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.39107200 PAW double counting = 10239.95902789 -9563.30171726 entropy T*S EENTRO = -0.02597779 eigenvalues EBANDS = -2437.53559575 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1694.58067536 eV energy without entropy = 1694.60665315 energy(sigma->0) = 1694.58933462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 4626 total energy-change (2. order) :-0.3795197E+03 (-0.3592903E+03) number of electron 299.0000000 magnetization 0.4450000 augmentation part 299.0000000 magnetization 0.4450000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -34937.99692473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.39107200 PAW double counting = 10239.95902789 -9563.30171726 entropy T*S EENTRO = 0.02519897 eigenvalues EBANDS = -2817.10646333 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1315.06098454 eV energy without entropy = 1315.03578557 energy(sigma->0) = 1315.05258488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 4212 total energy-change (2. order) :-0.2930414E+02 (-0.2860188E+02) number of electron 299.0000000 magnetization 0.4450000 augmentation part 299.0000000 magnetization 0.4450000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -34937.99692473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.39107200 PAW double counting = 10239.95902789 -9563.30171726 entropy T*S EENTRO = 0.01114540 eigenvalues EBANDS = -2846.39654707 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1285.75684723 eV energy without entropy = 1285.74570183 energy(sigma->0) = 1285.75313210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 4401 total energy-change (2. order) :-0.1101612E+01 (-0.1091297E+01) number of electron 299.0000055 magnetization 0.4107332 augmentation part -2.9140783 magnetization 0.3338346 Broyden mixing: rms(total) = 0.17140E+03 rms(broyden)= 0.17140E+03 rms(prec ) = 0.17143E+03 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -34937.99692473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.39107200 PAW double counting = 10239.95902789 -9563.30171726 entropy T*S EENTRO = 0.01078376 eigenvalues EBANDS = -2847.49779760 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1284.65523506 eV energy without entropy = 1284.64445130 energy(sigma->0) = 1284.65164047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 4716 total energy-change (2. order) : 0.3062329E+02 (-0.9395124E+02) number of electron 299.0000059 magnetization 0.3835585 augmentation part -7.4551451 magnetization 0.2979840 Broyden mixing: rms(total) = 0.35488E+02 rms(broyden)= 0.35488E+02 rms(prec ) = 0.35849E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8954 0.8954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -35522.59563865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 205.09426570 PAW double counting = 1221230.75248662 -1220567.68557419 entropy T*S EENTRO = -0.01787807 eigenvalues EBANDS = -2250.35993232 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1315.27852008 eV energy without entropy = 1315.29639815 energy(sigma->0) = 1315.28447944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 4824 total energy-change (2. order) :-0.2406035E+03 (-0.1442677E+03) number of electron 299.0000077 magnetization 0.3463862 augmentation part -5.2854016 magnetization 0.4108956 Broyden mixing: rms(total) = 0.87974E+02 rms(broyden)= 0.87973E+02 rms(prec ) = 0.88727E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9849 1.5419 0.4279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -35222.42261092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 191.17500095 PAW double counting = 1241323.84752743 -1240660.19072960 entropy T*S EENTRO = -0.00892005 eigenvalues EBANDS = -2777.81606156 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1074.67499726 eV energy without entropy = 1074.68391731 energy(sigma->0) = 1074.67797061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 5238 total energy-change (2. order) :-0.1279359E+03 (-0.6752666E+03) number of electron 298.9999972 magnetization 0.3540707 augmentation part -4.7944478 magnetization -0.4635881 Broyden mixing: rms(total) = 0.26581E+02 rms(broyden)= 0.26580E+02 rms(prec ) = 0.30229E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8876 1.8464 0.4992 0.3172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -35347.18485758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 192.91446988 PAW double counting = 2121639.45096918 -2120978.26595956 entropy T*S EENTRO = -0.02175037 eigenvalues EBANDS = -2780.24456846 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 946.73909409 eV energy without entropy = 946.76084446 energy(sigma->0) = 946.74634421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 4752 total energy-change (2. order) : 0.4564620E+03 (-0.3659873E+03) number of electron 299.0000058 magnetization 0.3191163 augmentation part -1.6661555 magnetization 0.5166316 Broyden mixing: rms(total) = 0.13945E+02 rms(broyden)= 0.13944E+02 rms(prec ) = 0.14181E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7958 1.8423 0.4092 0.4659 0.4659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -35065.93654465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 189.50241479 PAW double counting = 2500968.21016831 -2500306.27061425 entropy T*S EENTRO = 0.00215815 eigenvalues EBANDS = -2602.39723005 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1403.20114330 eV energy without entropy = 1403.19898515 energy(sigma->0) = 1403.20042391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 4347 total energy-change (2. order) :-0.5321201E+02 (-0.8274031E+02) number of electron 299.0000096 magnetization 0.3038465 augmentation part -4.4402875 magnetization 0.2794163 Broyden mixing: rms(total) = 0.16215E+02 rms(broyden)= 0.16214E+02 rms(prec ) = 0.17226E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7352 2.0043 0.5050 0.5050 0.4814 0.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -35257.40232174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 200.83595178 PAW double counting = 2589447.33838050 -2588787.74110919 entropy T*S EENTRO = -0.00656783 eigenvalues EBANDS = -2473.12599154 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1349.98913296 eV energy without entropy = 1349.99570080 energy(sigma->0) = 1349.99132224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 4248 total energy-change (2. order) :-0.5474313E+01 (-0.2589063E+02) number of electron 299.0000048 magnetization 0.2859078 augmentation part -4.5284619 magnetization 0.2654365 Broyden mixing: rms(total) = 0.22828E+02 rms(broyden)= 0.22828E+02 rms(prec ) = 0.23480E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6742 1.6365 0.5486 0.5486 0.6026 0.3546 0.3546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -35346.16236815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 202.60943521 PAW double counting = 2706595.61046111 -2705936.97074603 entropy T*S EENTRO = 0.02771671 eigenvalues EBANDS = -2390.69046941 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1344.51482044 eV energy without entropy = 1344.48710373 energy(sigma->0) = 1344.50558154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4536 total energy-change (2. order) :-0.1092459E+02 (-0.1748213E+02) number of electron 299.0000068 magnetization 0.2792537 augmentation part -6.7382392 magnetization 0.1302279 Broyden mixing: rms(total) = 0.11923E+02 rms(broyden)= 0.11922E+02 rms(prec ) = 0.13722E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6154 1.3239 0.7211 0.7211 0.4936 0.4936 0.3727 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -35344.06982237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 207.02461128 PAW double counting = 2396056.37696533 -2395398.57809745 entropy T*S EENTRO = -0.03370695 eigenvalues EBANDS = -2407.22050840 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1333.59023243 eV energy without entropy = 1333.62393938 energy(sigma->0) = 1333.60146808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 4230 total energy-change (2. order) : 0.4756319E+02 (-0.6985354E+01) number of electron 299.0000071 magnetization 0.2781933 augmentation part -5.7499662 magnetization 0.2603586 Broyden mixing: rms(total) = 0.11196E+02 rms(broyden)= 0.11195E+02 rms(prec ) = 0.11697E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5633 1.2683 0.7926 0.7926 0.4700 0.4700 0.3738 0.1696 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -35394.04412055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 205.46037446 PAW double counting = 2171979.96604943 -2171321.72407005 entropy T*S EENTRO = 0.01638849 eigenvalues EBANDS = -2308.61198713 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1381.15342564 eV energy without entropy = 1381.13703715 energy(sigma->0) = 1381.14796281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3906 total energy-change (2. order) :-0.3058208E+00 (-0.1929909E+01) number of electron 299.0000075 magnetization 0.2732436 augmentation part -5.7401591 magnetization 0.2157766 Broyden mixing: rms(total) = 0.13520E+02 rms(broyden)= 0.13520E+02 rms(prec ) = 0.13945E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5890 1.9674 0.6178 0.6178 0.4501 0.4567 0.4567 0.2109 0.2618 0.2618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -35392.39943780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 205.52564916 PAW double counting = 2154241.38927603 -2153583.13059627 entropy T*S EENTRO = 0.00442731 eigenvalues EBANDS = -2310.63250458 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1380.84760484 eV energy without entropy = 1380.84317753 energy(sigma->0) = 1380.84612907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 4446 total energy-change (2. order) :-0.2812625E+01 (-0.1134765E+01) number of electron 299.0000074 magnetization 0.2769739 augmentation part -6.0309459 magnetization 0.2177098 Broyden mixing: rms(total) = 0.99826E+01 rms(broyden)= 0.99824E+01 rms(prec ) = 0.10543E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6848 2.4392 0.8168 0.8168 0.6873 0.3684 0.3684 0.3876 0.3876 0.2919 0.2844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -35435.37342266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 206.46049314 PAW double counting = 2391485.09301207 -2390827.56608851 entropy T*S EENTRO = 0.01376107 eigenvalues EBANDS = -2270.68356626 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1378.03497985 eV energy without entropy = 1378.02121878 energy(sigma->0) = 1378.03039282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 4392 total energy-change (2. order) :-0.1255744E+02 (-0.2038211E+02) number of electron 299.0000086 magnetization 0.3574357 augmentation part -4.9314247 magnetization -0.5019063 Broyden mixing: rms(total) = 0.16649E+02 rms(broyden)= 0.16649E+02 rms(prec ) = 0.16926E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7086 2.3961 1.0504 1.0504 0.7312 0.3818 0.3818 0.4274 0.4274 0.3533 0.3533 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -35371.57213072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 203.20762447 PAW double counting = 2817149.03542931 -2816491.32409743 entropy T*S EENTRO = -0.03487814 eigenvalues EBANDS = -2343.92519604 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1365.47754246 eV energy without entropy = 1365.51242060 energy(sigma->0) = 1365.48916850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 4104 total energy-change (2. order) :-0.1700979E+02 (-0.1441065E+02) number of electron 299.0000076 magnetization 0.3741006 augmentation part -3.7139369 magnetization 0.3173250 Broyden mixing: rms(total) = 0.19686E+02 rms(broyden)= 0.19686E+02 rms(prec ) = 0.19841E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7023 2.2394 1.2467 0.9602 0.9602 0.3759 0.3759 0.4356 0.4356 0.4752 0.3358 0.3358 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -35286.63574805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 203.14203887 PAW double counting = 2900865.17798556 -2900207.34758154 entropy T*S EENTRO = 0.01004152 eigenvalues EBANDS = -2445.96977241 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1348.46775495 eV energy without entropy = 1348.45771343 energy(sigma->0) = 1348.46440778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 4455 total energy-change (2. order) : 0.3799543E+01 (-0.2874998E+01) number of electron 299.0000091 magnetization 0.4896679 augmentation part -4.0353215 magnetization -1.4721012 Broyden mixing: rms(total) = 0.20280E+02 rms(broyden)= 0.20279E+02 rms(prec ) = 0.20455E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7641 2.3844 2.3844 0.6840 0.6840 0.7047 0.7047 0.3780 0.3780 0.3588 0.3588 0.3350 0.3350 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -35484.04651524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 205.29759450 PAW double counting = 2861123.24382690 -2860466.49364437 entropy T*S EENTRO = -0.03718241 eigenvalues EBANDS = -2245.78757214 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1352.26729823 eV energy without entropy = 1352.30448064 energy(sigma->0) = 1352.27969237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 4284 total energy-change (2. order) : 0.1396871E+02 (-0.4503703E+01) number of electron 299.0000062 magnetization 0.5445525 augmentation part -4.6354107 magnetization -1.9700796 Broyden mixing: rms(total) = 0.20052E+02 rms(broyden)= 0.20052E+02 rms(prec ) = 0.20166E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7464 2.6485 2.2490 0.6595 0.6595 0.7757 0.7757 0.3811 0.3811 0.3826 0.3826 0.3381 0.2512 0.2824 0.2824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -35511.76537721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 211.27493946 PAW double counting = 2761618.48948048 -2760962.79302613 entropy T*S EENTRO = -0.02088294 eigenvalues EBANDS = -2209.03991429 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1366.23601036 eV energy without entropy = 1366.25689330 energy(sigma->0) = 1366.24297134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3807 total energy-change (2. order) : 0.9303163E+01 (-0.2277777E+01) number of electron 299.0000073 magnetization 0.5587338 augmentation part -4.7166792 magnetization -1.4608550 Broyden mixing: rms(total) = 0.19402E+02 rms(broyden)= 0.19402E+02 rms(prec ) = 0.19512E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7381 2.5400 2.5400 0.6844 0.6844 0.7516 0.7516 0.3789 0.3789 0.4057 0.4057 0.3346 0.3346 0.3195 0.3195 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -35539.16104739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 213.12118598 PAW double counting = 2735359.12007688 -2734703.78023845 entropy T*S EENTRO = -0.01506700 eigenvalues EBANDS = -2173.83652745 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1375.53917357 eV energy without entropy = 1375.55424057 energy(sigma->0) = 1375.54419590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3861 total energy-change (2. order) : 0.9461099E+01 (-0.5155232E+00) number of electron 299.0000063 magnetization 0.5996047 augmentation part -4.8205325 magnetization -1.6976259 Broyden mixing: rms(total) = 0.18687E+02 rms(broyden)= 0.18687E+02 rms(prec ) = 0.18785E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7351 2.5943 2.5943 0.7199 0.7199 0.7346 0.7346 0.5313 0.5313 0.3719 0.3719 0.3672 0.3672 0.3233 0.3233 0.2382 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -35536.24272431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 213.70961230 PAW double counting = 2674191.07004709 -2673535.81249391 entropy T*S EENTRO = -0.01497518 eigenvalues EBANDS = -2167.79998406 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1385.00027293 eV energy without entropy = 1385.01524811 energy(sigma->0) = 1385.00526465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3987 total energy-change (2. order) : 0.1078563E+02 (-0.2877536E+01) number of electron 299.0000059 magnetization 0.6134675 augmentation part -4.8463427 magnetization -1.4092120 Broyden mixing: rms(total) = 0.16900E+02 rms(broyden)= 0.16900E+02 rms(prec ) = 0.16992E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7277 2.6190 2.6190 0.7861 0.7861 0.7198 0.7198 0.6199 0.6199 0.3748 0.3748 0.3732 0.3732 0.3188 0.3188 0.2425 0.2528 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 25421.88516710 -Hartree energ DENC = -35573.22180323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 214.75794892 PAW double counting = 2568860.91038802 -2568205.67071532 entropy T*S EENTRO = 0.00221367 eigenvalues EBANDS = -2121.08292484 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1395.78589821 eV energy without entropy = 1395.78368455 energy(sigma->0) = 1395.78516033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- ----------------------------------------------------------------------------- | | | EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### | | E R R R R O O R R ### ### ### | | E R R R R O O R R ### ### ### | | EEEEE RRRRRR RRRRRR O O RRRRRR # # # | | E R R R R O O R R | | E R R R R O O R R ### ### ### | | EEEEEEE R R R R OOOOOOO R R ### ### ### | | | | Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 | | | | ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- | | | -----------------------------------------------------------------------------