test/conditionanalyzer/01/02-KPOINTS/8x8x8/try05/OUTCAR in vasputils-0.0.12 vs test/conditionanalyzer/01/02-KPOINTS/8x8x8/try05/OUTCAR in vasputils-0.1.1

- old
+ new

@@ -1,3298 +1,3298 @@ - vasp.5.2.12 11Nov11 complex - - executed on LinuxIFC date 2012.10.03 21:19:49 - running on 1 nodes - distr: one band on 1 nodes, 1 groups + vasp.5.2.12 11Nov11 complex + + executed on LinuxIFC date 2012.10.03 21:19:49 + running on 1 nodes + distr: one band on 1 nodes, 1 groups -------------------------------------------------------------------------------------------------------- - INCAR: - POTCAR: PAW_PBE Mg_sv 12Apr2007 - POTCAR: PAW_PBE Mg_sv 12Apr2007 - VRHFIN =Mg: p6s2 - LEXCH = PE - EATOM = 1728.4457 eV, 127.0372 Ry - - TITEL = PAW_PBE Mg_sv 12Apr2007 - LULTRA = F use ultrasoft PP ? - IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 0.000 partial core radius - POMASS = 24.305; ZVAL = 10.000 mass and valenz - RCORE = 1.700 outmost cutoff radius - RWIGS = 1.800; RWIGS = 0.953 wigner-seitz radius (au A) - ENMAX = 495.223; ENMIN = 371.417 eV - RCLOC = 1.506 cutoff for local pot - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 980.156 - RMAX = 1.743 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 1.781 radius for radial grids - RDEPT = 1.300 core radius for aug-charge - - Atomic configuration - 5 entries - n l j E occ. - 1 0 0.50 -1259.6230 2.0000 - 2 0 0.50 -79.8442 2.0000 - 3 0 0.50 -4.7055 2.0000 - 2 1 1.50 -46.6121 6.0000 - 3 2 1.50 -1.3606 0.0000 - Description - l E TYP RCUT TYP RCUT - 0 -79.8442259 23 1.200 - 0 -4.7054661 23 1.700 - 1 -46.6121068 23 1.500 - 1 6.8029130 23 1.500 - 2 -1.3605826 23 1.700 - 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 - non local Contribution for L= 1 read in - real space projection operators read in - non local Contribution for L= 2 read in - real space projection operators read in - PAW grid and wavefunctions read in - - number of l-projection operators is LMAX = 5 - number of lm-projection operators is LMMAX = 13 - + INCAR: + POTCAR: PAW_PBE Mg_sv 12Apr2007 + POTCAR: PAW_PBE Mg_sv 12Apr2007 + VRHFIN =Mg: p6s2 + LEXCH = PE + EATOM = 1728.4457 eV, 127.0372 Ry + + TITEL = PAW_PBE Mg_sv 12Apr2007 + LULTRA = F use ultrasoft PP ? + IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 0.000 partial core radius + POMASS = 24.305; ZVAL = 10.000 mass and valenz + RCORE = 1.700 outmost cutoff radius + RWIGS = 1.800; RWIGS = 0.953 wigner-seitz radius (au A) + ENMAX = 495.223; ENMIN = 371.417 eV + RCLOC = 1.506 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 980.156 + RMAX = 1.743 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.781 radius for radial grids + RDEPT = 1.300 core radius for aug-charge + + Atomic configuration + 5 entries + n l j E occ. + 1 0 0.50 -1259.6230 2.0000 + 2 0 0.50 -79.8442 2.0000 + 3 0 0.50 -4.7055 2.0000 + 2 1 1.50 -46.6121 6.0000 + 3 2 1.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -79.8442259 23 1.200 + 0 -4.7054661 23 1.700 + 1 -46.6121068 23 1.500 + 1 6.8029130 23 1.500 + 2 -1.3605826 23 1.700 + 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 + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 5 + number of lm-projection operators is LMMAX = 13 + - ----------------------------------------------------------------------------- + ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'small supercell' and for smaller cells | | it is recommended to use the reciprocal-space projection scheme! | | The real space optimization is not efficient for small cells and it | | is also less accurate ... | | Therefore set LREAL=.FALSE. in the INCAR file | | | - ----------------------------------------------------------------------------- + ----------------------------------------------------------------------------- - Optimization of the real space projectors (new method) + Optimization of the real space projectors (new method) - maximal supplied QI-value = 22.11 - optimisation between [QCUT,QGAM] = [ 11.28, 28.52] = [ 35.61,227.80] Ry - Optimized for a Real-space Cutoff 1.02 Angstroem + maximal supplied QI-value = 22.11 + optimisation between [QCUT,QGAM] = [ 11.28, 28.52] = [ 35.61,227.80] Ry + Optimized for a Real-space Cutoff 1.02 Angstroem - l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) - 0 9 11.276 8.730 0.22E-04 0.28E-04 0.18E-07 - 0 9 11.276 8.910 0.31E-04 0.40E-04 0.29E-07 - 1 8 11.276 2.513 0.12E-04 0.20E-04 0.44E-07 - 1 8 11.276 3.341 0.12E-04 0.86E-04 0.15E-06 - 2 8 11.276 3.683 0.15E-03 0.75E-04 0.42E-07 - PAW_PBE Mg_sv 12Apr2007 : - energy of atom 1 EATOM=-1728.4457 - kinetic energy error for atom= 0.1108 (will be added to EATOM!!) - - - POSCAR: Mg - positions in direct lattice - velocities in cartesian coordinates - exchange correlation table for LEXCH = 8 - RHO(1)= 0.500 N(1) = 2000 - RHO(2)= 100.500 N(2) = 4000 - + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 9 11.276 8.730 0.22E-04 0.28E-04 0.18E-07 + 0 9 11.276 8.910 0.31E-04 0.40E-04 0.29E-07 + 1 8 11.276 2.513 0.12E-04 0.20E-04 0.44E-07 + 1 8 11.276 3.341 0.12E-04 0.86E-04 0.15E-06 + 2 8 11.276 3.683 0.15E-03 0.75E-04 0.42E-07 + PAW_PBE Mg_sv 12Apr2007 : + energy of atom 1 EATOM=-1728.4457 + kinetic energy error for atom= 0.1108 (will be added to EATOM!!) + + + POSCAR: Mg + positions in direct lattice + velocities in cartesian coordinates + 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 0.333 0.667 0.250- - 2 0.667 0.333 0.750- - - LATTYP: Found a hexagonal cell. - ALAT = 3.0988538098 - C/A-ratio = 1.6242112609 + ion position nearest neighbor table + 1 0.333 0.667 0.250- + 2 0.667 0.333 0.750- - Lattice vectors: + LATTYP: Found a hexagonal cell. + ALAT = 3.0988538098 + C/A-ratio = 1.6242112609 + + Lattice vectors: + + A1 = ( 3.0988538099, 0.0000000000, 0.0000000000) + A2 = ( -1.5494269049, 2.6836861219, 0.0000000000) + A3 = ( 0.0000000000, 0.0000000000, 5.0331932539) + Subroutine PRICEL returns: + Original cell was already a primitive cell. - A1 = ( 3.0988538099, 0.0000000000, 0.0000000000) - A2 = ( -1.5494269049, 2.6836861219, 0.0000000000) - A3 = ( 0.0000000000, 0.0000000000, 5.0331932539) - Subroutine PRICEL returns: - Original cell was already a primitive cell. - Analysis of symmetry for initial positions (statically): - Routine SETGRP: Setting up the symmetry group for a - hexagonal supercell. + Routine SETGRP: Setting up the symmetry group for a + hexagonal supercell. - Subroutine GETGRP returns: Found 24 space group operations - (whereof 12 operations were pure point group operations) - out of a pool of 24 trial point group operations. + Subroutine GETGRP returns: Found 24 space group operations + (whereof 12 operations were pure point group operations) + out of a pool of 24 trial point group operations. The static configuration has the point symmetry D_3d. - The point group associated with its full space group is D_6h. + The point group associated with its full space group is D_6h. Analysis of symmetry for dynamics (positions and initial velocities): - Subroutine DYNSYM returns: Found 24 space group operations - (whereof 12 operations were pure point group operations) - out of a pool of 24 trial space group operations - (whereof 12 operations were pure point group operations) - and found also 1 'primitive' translations + Subroutine DYNSYM returns: Found 24 space group operations + (whereof 12 operations were pure point group operations) + out of a pool of 24 trial space group operations + (whereof 12 operations were pure point group operations) + and found also 1 'primitive' translations The dynamic configuration has the point symmetry D_3d. - The point group associated with its full space group is D_6h. + The point group associated with its full space group is D_6h. Analysis of magnetic symmetry: - Subroutine MAGSYM returns: Found 24 space group operations - (whereof 12 operations were pure point group operations) - out of a pool of 24 trial space group operations - (whereof 12 operations were pure point group operations) - and found also 1 'primitive' translations + Subroutine MAGSYM returns: Found 24 space group operations + (whereof 12 operations were pure point group operations) + out of a pool of 24 trial space group operations + (whereof 12 operations were pure point group operations) + and found also 1 'primitive' translations The magnetic configuration has the point symmetry D_3d. - The point group associated with its full space group is D_6h. - - - KPOINTS: Automatic mesh + The point group associated with its full space group is D_6h. + + + KPOINTS: Automatic mesh Automatic generation of k-mesh. - - Subroutine IBZKPT returns following result: - =========================================== - - Found 50 irreducible k-points: - - Following reciprocal coordinates: - Coordinates Weight - 0.000000 0.000000 0.000000 1.000000 - 0.125000 0.000000 0.000000 6.000000 - 0.250000 0.000000 0.000000 6.000000 - 0.375000 0.000000 0.000000 6.000000 - 0.500000 0.000000 0.000000 3.000000 - 0.125000 0.125000 0.000000 6.000000 - 0.250000 0.125000 0.000000 12.000000 - 0.375000 0.125000 0.000000 12.000000 - 0.250000 0.250000 0.000000 6.000000 - 0.375000 0.250000 0.000000 6.000000 - 0.000000 0.000000 0.125000 2.000000 - 0.125000 0.000000 0.125000 12.000000 - 0.250000 0.000000 0.125000 12.000000 - 0.375000 0.000000 0.125000 12.000000 - 0.500000 0.000000 0.125000 6.000000 - 0.125000 0.125000 0.125000 12.000000 - 0.250000 0.125000 0.125000 24.000000 - 0.375000 0.125000 0.125000 24.000000 - 0.250000 0.250000 0.125000 12.000000 - 0.375000 0.250000 0.125000 12.000000 - 0.000000 0.000000 0.250000 2.000000 - 0.125000 0.000000 0.250000 12.000000 - 0.250000 0.000000 0.250000 12.000000 - 0.375000 0.000000 0.250000 12.000000 - 0.500000 0.000000 0.250000 6.000000 - 0.125000 0.125000 0.250000 12.000000 - 0.250000 0.125000 0.250000 24.000000 - 0.375000 0.125000 0.250000 24.000000 - 0.250000 0.250000 0.250000 12.000000 - 0.375000 0.250000 0.250000 12.000000 - 0.000000 0.000000 0.375000 2.000000 - 0.125000 0.000000 0.375000 12.000000 - 0.250000 0.000000 0.375000 12.000000 - 0.375000 0.000000 0.375000 12.000000 - 0.500000 0.000000 0.375000 6.000000 - 0.125000 0.125000 0.375000 12.000000 - 0.250000 0.125000 0.375000 24.000000 - 0.375000 0.125000 0.375000 24.000000 - 0.250000 0.250000 0.375000 12.000000 - 0.375000 0.250000 0.375000 12.000000 - 0.000000 0.000000 0.500000 1.000000 - 0.125000 0.000000 0.500000 6.000000 - 0.250000 0.000000 0.500000 6.000000 - 0.375000 0.000000 0.500000 6.000000 - 0.500000 0.000000 0.500000 3.000000 - 0.125000 0.125000 0.500000 6.000000 - 0.250000 0.125000 0.500000 12.000000 - 0.375000 0.125000 0.500000 12.000000 - 0.250000 0.250000 0.500000 6.000000 - 0.375000 0.250000 0.500000 6.000000 - - Following cartesian coordinates: - Coordinates Weight - 0.000000 0.000000 0.000000 1.000000 - 0.040337 0.023289 0.000000 6.000000 - 0.080675 0.046578 0.000000 6.000000 - 0.121012 0.069867 0.000000 6.000000 - 0.161350 0.093155 0.000000 3.000000 - 0.040337 0.069867 0.000000 6.000000 - 0.080675 0.093155 0.000000 12.000000 - 0.121012 0.116444 0.000000 12.000000 - 0.080675 0.139733 0.000000 6.000000 - 0.121012 0.163022 0.000000 6.000000 - 0.000000 0.000000 0.024835 2.000000 - 0.040337 0.023289 0.024835 12.000000 - 0.080675 0.046578 0.024835 12.000000 - 0.121012 0.069867 0.024835 12.000000 - 0.161350 0.093155 0.024835 6.000000 - 0.040337 0.069867 0.024835 12.000000 - 0.080675 0.093155 0.024835 24.000000 - 0.121012 0.116444 0.024835 24.000000 - 0.080675 0.139733 0.024835 12.000000 - 0.121012 0.163022 0.024835 12.000000 - 0.000000 0.000000 0.049670 2.000000 - 0.040337 0.023289 0.049670 12.000000 - 0.080675 0.046578 0.049670 12.000000 - 0.121012 0.069867 0.049670 12.000000 - 0.161350 0.093155 0.049670 6.000000 - 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following result: + =========================================== + + Found 50 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.125000 0.000000 0.000000 6.000000 + 0.250000 0.000000 0.000000 6.000000 + 0.375000 0.000000 0.000000 6.000000 + 0.500000 0.000000 0.000000 3.000000 + 0.125000 0.125000 0.000000 6.000000 + 0.250000 0.125000 0.000000 12.000000 + 0.375000 0.125000 0.000000 12.000000 + 0.250000 0.250000 0.000000 6.000000 + 0.375000 0.250000 0.000000 6.000000 + 0.000000 0.000000 0.125000 2.000000 + 0.125000 0.000000 0.125000 12.000000 + 0.250000 0.000000 0.125000 12.000000 + 0.375000 0.000000 0.125000 12.000000 + 0.500000 0.000000 0.125000 6.000000 + 0.125000 0.125000 0.125000 12.000000 + 0.250000 0.125000 0.125000 24.000000 + 0.375000 0.125000 0.125000 24.000000 + 0.250000 0.250000 0.125000 12.000000 + 0.375000 0.250000 0.125000 12.000000 + 0.000000 0.000000 0.250000 2.000000 + 0.125000 0.000000 0.250000 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0.500000 12.000000 + 0.250000 0.250000 0.500000 6.000000 + 0.375000 0.250000 0.500000 6.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.040337 0.023289 0.000000 6.000000 + 0.080675 0.046578 0.000000 6.000000 + 0.121012 0.069867 0.000000 6.000000 + 0.161350 0.093155 0.000000 3.000000 + 0.040337 0.069867 0.000000 6.000000 + 0.080675 0.093155 0.000000 12.000000 + 0.121012 0.116444 0.000000 12.000000 + 0.080675 0.139733 0.000000 6.000000 + 0.121012 0.163022 0.000000 6.000000 + 0.000000 0.000000 0.024835 2.000000 + 0.040337 0.023289 0.024835 12.000000 + 0.080675 0.046578 0.024835 12.000000 + 0.121012 0.069867 0.024835 12.000000 + 0.161350 0.093155 0.024835 6.000000 + 0.040337 0.069867 0.024835 12.000000 + 0.080675 0.093155 0.024835 24.000000 + 0.121012 0.116444 0.024835 24.000000 + 0.080675 0.139733 0.024835 12.000000 + 0.121012 0.163022 0.024835 12.000000 + 0.000000 0.000000 0.049670 2.000000 + 0.040337 0.023289 0.049670 12.000000 + 0.080675 0.046578 0.049670 12.000000 + 0.121012 0.069867 0.049670 12.000000 + 0.161350 0.093155 0.049670 6.000000 + 0.040337 0.069867 0.049670 12.000000 + 0.080675 0.093155 0.049670 24.000000 + 0.121012 0.116444 0.049670 24.000000 + 0.080675 0.139733 0.049670 12.000000 + 0.121012 0.163022 0.049670 12.000000 + 0.000000 0.000000 0.074505 2.000000 + 0.040337 0.023289 0.074505 12.000000 + 0.080675 0.046578 0.074505 12.000000 + 0.121012 0.069867 0.074505 12.000000 + 0.161350 0.093155 0.074505 6.000000 + 0.040337 0.069867 0.074505 12.000000 + 0.080675 0.093155 0.074505 24.000000 + 0.121012 0.116444 0.074505 24.000000 + 0.080675 0.139733 0.074505 12.000000 + 0.121012 0.163022 0.074505 12.000000 + 0.000000 0.000000 0.099341 1.000000 + 0.040337 0.023289 0.099341 6.000000 + 0.080675 0.046578 0.099341 6.000000 + 0.121012 0.069867 0.099341 6.000000 + 0.161350 0.093155 0.099341 3.000000 + 0.040337 0.069867 0.099341 6.000000 + 0.080675 0.093155 0.099341 12.000000 + 0.121012 0.116444 0.099341 12.000000 + 0.080675 0.139733 0.099341 6.000000 + 0.121012 0.163022 0.099341 6.000000 + -------------------------------------------------------------------------------------------------------- - Dimension of arrays: - k-points NKPTS = 50 k-points in BZ NKDIM = 50 number of bands NBANDS= 15 - number of dos NEDOS = 301 number of ions NIONS = 2 - non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 - total plane-waves NPLWV = 23040 - max r-space proj IRMAX = 2478 max aug-charges IRDMAX= 5149 - dimension x,y,z NGX = 24 NGY = 24 NGZ = 40 - dimension x,y,z NGXF= 42 NGYF= 42 NGZF= 70 - support grid NGXF= 42 NGYF= 42 NGZF= 70 - ions per type = 2 - NGX,Y,Z is equivalent to a cutoff of 12.88, 12.88, 13.21 a.u. - NGXF,Y,Z is equivalent to a cutoff of 22.53, 22.53, 23.12 a.u. + Dimension of arrays: + k-points NKPTS = 50 k-points in BZ NKDIM = 50 number of bands NBANDS= 15 + number of dos NEDOS = 301 number of ions NIONS = 2 + non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 + total plane-waves NPLWV = 23040 + max r-space proj IRMAX = 2478 max aug-charges IRDMAX= 5149 + dimension x,y,z NGX = 24 NGY = 24 NGZ = 40 + dimension x,y,z NGXF= 42 NGYF= 42 NGZF= 70 + support grid NGXF= 42 NGYF= 42 NGZF= 70 + ions per type = 2 + NGX,Y,Z is equivalent to a cutoff of 12.88, 12.88, 13.21 a.u. + NGXF,Y,Z is equivalent to a cutoff of 22.53, 22.53, 23.12 a.u. - I would recommend the setting: - dimension x,y,z NGX = 23 NGY = 23 NGZ = 37 - SYSTEM = Untitled (VASP) - POSCAR = Mg + I would recommend the setting: + dimension x,y,z NGX = 23 NGY = 23 NGZ = 37 + SYSTEM = Untitled (VASP) + POSCAR = Mg - Startparameter for this run: - NWRITE = 2 write-flag & timer - PREC = high 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 - METAGGA= F non-selfconsistent MetaGGA calc. + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = high 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 + METAGGA= F non-selfconsistent MetaGGA calc. - Electronic Relaxation 1 - ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 5.65 5.65 9.18*2*pi/ulx,y,z - ENINI = 500.0 initial cutoff - ENAUG = 980.2 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= 0 Vosko Wilk Nusair interpolation - ROPT = -0.00040 - Ionic relaxation - EDIFFG = -.2E-01 stopping-criterion for IOM - NSW = 100 number of steps for IOM - NBLOCK = 1; KBLOCK = 100 inner block; outer block - IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG - NFREE = 1 steps in history (QN), initial steepest desc. (CG) - ISIF = 3 stress and relaxation - IWAVPR = 11 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 + Electronic Relaxation 1 + ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 5.65 5.65 9.18*2*pi/ulx,y,z + ENINI = 500.0 initial cutoff + ENAUG = 980.2 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= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00040 + Ionic relaxation + EDIFFG = -.2E-01 stopping-criterion for IOM + NSW = 100 number of steps for IOM + NBLOCK = 1; KBLOCK = 100 inner block; outer block + IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 1 steps in history (QN), initial steepest desc. (CG) + ISIF = 3 stress and relaxation + IWAVPR = 11 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 =****** mass= -0.219E-27a.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 + 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 =****** mass= -0.219E-27a.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 = 24.30 - Ionic Valenz - ZVAL = 10.00 - Atomic Wigner-Seitz radii - RWIGS = -1.00 - virtual crystal weights - VCA = 1.00 - NELECT = 20.0000 total number of electrons - NUPDOWN= -1.0000 fix difference up-down + Mass of Ions in am + POMASS = 24.30 + Ionic Valenz + ZVAL = 10.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 + virtual crystal weights + VCA = 1.00 + NELECT = 20.0000 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 = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus - Electronic relaxation 2 (details) - IALGO = 38 algorithm - LDIAG = T sub-space diagonalisation (order eigenvalues) - LSUBROT= T 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 + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= T 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 - Intra band minimization: - WEIMIN = 0.0010 energy-eigenvalue tresh-hold - EBREAK = 0.17E-06 absolut break condition - DEPER = 0.30 relativ break condition + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.17E-06 absolut break condition + DEPER = 0.30 relativ break condition - TIME = 0.40 timestep for ELM + TIME = 0.40 timestep for ELM - volume/ion in A,a.u. = 20.93 141.24 - Fermi-wavevector in a.u.,A,eV,Ry = 1.279851 2.418567 22.286590 1.638018 - Thomas-Fermi vector in A = 2.412313 - - Write flags - LWAVE = T write WAVECAR - LCHARG = T 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) + volume/ion in A,a.u. = 20.93 141.24 + Fermi-wavevector in a.u.,A,eV,Ry = 1.279851 2.418567 22.286590 1.638018 + Thomas-Fermi vector in A = 2.412313 + + Write flags + LWAVE = T write WAVECAR + LCHARG = T 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) - 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 + 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= 0 Vosko Wilk Nusair interpolation - LHFCALC = F Hartree Fock is set to - LHFONE = F Hartree Fock one center treatment - AEXX = 0.0000 exact exchange contribution + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + VOSKOWN= 0 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 - RTIME = 0.100 relaxation time in fs + 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 + RTIME = 0.100 relaxation time in fs - 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 + 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 -------------------------------------------------------------------------------------------------------- - conjugate gradient relaxation of ions - 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 5 - real space projection scheme for non local part - calculate Harris-corrections to forces - (improved forces if not selfconsistent) - use gradient corrections - use of overlap-Matrix (Vanderbilt PP) - Gauss-broadening in eV SIGMA = 0.10 + conjugate gradient relaxation of ions + 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 5 + real space projection scheme for non local part + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.10 -------------------------------------------------------------------------------------------------------- - 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k-point 1 : 0.00000.00000.0000 plane waves: 1087 - k-point 2 : 0.12500.00000.0000 plane waves: 1068 - k-point 3 : 0.25000.00000.0000 plane waves: 1064 - k-point 4 : 0.37500.00000.0000 plane waves: 1062 - k-point 5 : 0.50000.00000.0000 plane waves: 1076 - k-point 6 : 0.12500.12500.0000 plane waves: 1057 - k-point 7 : 0.25000.12500.0000 plane waves: 1063 - k-point 8 : 0.37500.12500.0000 plane waves: 1063 - k-point 9 : 0.25000.25000.0000 plane waves: 1056 - k-point 10 : 0.37500.25000.0000 plane waves: 1052 - k-point 11 : 0.00000.00000.1250 plane waves: 1093 - k-point 12 : 0.12500.00000.1250 plane waves: 1066 - k-point 13 : 0.25000.00000.1250 plane waves: 1066 - k-point 14 : 0.37500.00000.1250 plane waves: 1058 - k-point 15 : 0.50000.00000.1250 plane waves: 1056 - k-point 16 : 0.12500.12500.1250 plane waves: 1068 - k-point 17 : 0.25000.12500.1250 plane waves: 1058 - k-point 18 : 0.37500.12500.1250 plane waves: 1060 - k-point 19 : 0.25000.25000.1250 plane waves: 1061 - k-point 20 : 0.37500.25000.1250 plane waves: 1060 - k-point 21 : 0.00000.00000.2500 plane waves: 1050 - k-point 22 : 0.12500.00000.2500 plane waves: 1070 - k-point 23 : 0.25000.00000.2500 plane waves: 1065 - k-point 24 : 0.37500.00000.2500 plane waves: 1061 - k-point 25 : 0.50000.00000.2500 plane waves: 1064 - k-point 26 : 0.12500.12500.2500 plane waves: 1068 - k-point 27 : 0.25000.12500.2500 plane waves: 1064 - k-point 28 : 0.37500.12500.2500 plane waves: 1059 - k-point 29 : 0.25000.25000.2500 plane waves: 1057 - k-point 30 : 0.37500.25000.2500 plane waves: 1064 - k-point 31 : 0.00000.00000.3750 plane waves: 1056 - k-point 32 : 0.12500.00000.3750 plane waves: 1069 - k-point 33 : 0.25000.00000.3750 plane waves: 1071 - k-point 34 : 0.37500.00000.3750 plane waves: 1064 - k-point 35 : 0.50000.00000.3750 plane waves: 1060 - k-point 36 : 0.12500.12500.3750 plane waves: 1073 - k-point 37 : 0.25000.12500.3750 plane waves: 1065 - k-point 38 : 0.37500.12500.3750 plane waves: 1060 - k-point 39 : 0.25000.25000.3750 plane waves: 1063 - k-point 40 : 0.37500.25000.3750 plane waves: 1052 - k-point 41 : 0.00000.00000.5000 plane waves: 1050 - k-point 42 : 0.12500.00000.5000 plane waves: 1074 - k-point 43 : 0.25000.00000.5000 plane waves: 1068 - k-point 44 : 0.37500.00000.5000 plane waves: 1068 - k-point 45 : 0.50000.00000.5000 plane waves: 1068 - k-point 46 : 0.12500.12500.5000 plane waves: 1078 - k-point 47 : 0.25000.12500.5000 plane waves: 1064 - k-point 48 : 0.37500.12500.5000 plane waves: 1062 - k-point 49 : 0.25000.25000.5000 plane waves: 1058 - k-point 50 : 0.37500.25000.5000 plane waves: 1056 + k-point 1 : 0.00000.00000.0000 plane waves: 1087 + k-point 2 : 0.12500.00000.0000 plane waves: 1068 + k-point 3 : 0.25000.00000.0000 plane waves: 1064 + k-point 4 : 0.37500.00000.0000 plane waves: 1062 + k-point 5 : 0.50000.00000.0000 plane waves: 1076 + k-point 6 : 0.12500.12500.0000 plane waves: 1057 + k-point 7 : 0.25000.12500.0000 plane waves: 1063 + k-point 8 : 0.37500.12500.0000 plane waves: 1063 + k-point 9 : 0.25000.25000.0000 plane waves: 1056 + k-point 10 : 0.37500.25000.0000 plane waves: 1052 + k-point 11 : 0.00000.00000.1250 plane waves: 1093 + k-point 12 : 0.12500.00000.1250 plane waves: 1066 + k-point 13 : 0.25000.00000.1250 plane waves: 1066 + k-point 14 : 0.37500.00000.1250 plane waves: 1058 + k-point 15 : 0.50000.00000.1250 plane waves: 1056 + k-point 16 : 0.12500.12500.1250 plane waves: 1068 + k-point 17 : 0.25000.12500.1250 plane waves: 1058 + k-point 18 : 0.37500.12500.1250 plane waves: 1060 + k-point 19 : 0.25000.25000.1250 plane waves: 1061 + k-point 20 : 0.37500.25000.1250 plane waves: 1060 + k-point 21 : 0.00000.00000.2500 plane waves: 1050 + k-point 22 : 0.12500.00000.2500 plane waves: 1070 + k-point 23 : 0.25000.00000.2500 plane waves: 1065 + k-point 24 : 0.37500.00000.2500 plane waves: 1061 + k-point 25 : 0.50000.00000.2500 plane waves: 1064 + k-point 26 : 0.12500.12500.2500 plane waves: 1068 + k-point 27 : 0.25000.12500.2500 plane waves: 1064 + k-point 28 : 0.37500.12500.2500 plane waves: 1059 + k-point 29 : 0.25000.25000.2500 plane waves: 1057 + k-point 30 : 0.37500.25000.2500 plane waves: 1064 + k-point 31 : 0.00000.00000.3750 plane waves: 1056 + k-point 32 : 0.12500.00000.3750 plane waves: 1069 + k-point 33 : 0.25000.00000.3750 plane waves: 1071 + k-point 34 : 0.37500.00000.3750 plane waves: 1064 + k-point 35 : 0.50000.00000.3750 plane waves: 1060 + k-point 36 : 0.12500.12500.3750 plane waves: 1073 + k-point 37 : 0.25000.12500.3750 plane waves: 1065 + k-point 38 : 0.37500.12500.3750 plane waves: 1060 + k-point 39 : 0.25000.25000.3750 plane waves: 1063 + k-point 40 : 0.37500.25000.3750 plane waves: 1052 + k-point 41 : 0.00000.00000.5000 plane waves: 1050 + k-point 42 : 0.12500.00000.5000 plane waves: 1074 + k-point 43 : 0.25000.00000.5000 plane waves: 1068 + k-point 44 : 0.37500.00000.5000 plane waves: 1068 + k-point 45 : 0.50000.00000.5000 plane waves: 1068 + k-point 46 : 0.12500.12500.5000 plane waves: 1078 + k-point 47 : 0.25000.12500.5000 plane waves: 1064 + k-point 48 : 0.37500.12500.5000 plane waves: 1062 + k-point 49 : 0.25000.25000.5000 plane waves: 1058 + k-point 50 : 0.37500.25000.5000 plane waves: 1056 - maximum and minimum number of plane-waves per node : 1093 1050 + maximum and minimum number of plane-waves per node : 1093 1050 - maximum number of plane-waves: 1093 - maximum index in each direction: - IXMAX= 5 IYMAX= 5 IZMAX= 9 - IXMIN= -6 IYMIN= -5 IZMIN= -9 + maximum number of plane-waves: 1093 + maximum index in each direction: + IXMAX= 5 IYMAX= 5 IZMAX= 9 + IXMIN= -6 IYMIN= -5 IZMIN= -9 - NGX is ok and might be reduce to 24 - NGY is ok and might be reduce to 22 - NGZ is ok and might be reduce to 38 + NGX is ok and might be reduce to 24 + NGY is ok and might be reduce to 22 + NGZ is ok and might be reduce to 38 - serial 3D FFT for wavefunctions - parallel 3D FFT for charge: - minimum data exchange during FFTs selected (reduces bandwidth) + 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 on root node 72904. kBytes + total amount of memory used by VASP on root node 72904. kBytes ======================================================================== - base : 30000. kBytes - nonlr-proj: 619. kBytes - fftplans : 4448. kBytes - grid : 10949. kBytes - one-center: 32. kBytes - wavefun : 26856. kBytes - - Broyden mixing: mesh for mixing (old mesh) - NGX = 11 NGY = 11 NGZ = 19 - (NGX = 42 NGY = 42 NGZ = 70) - gives a total of 2299 points + base : 30000. kBytes + nonlr-proj: 619. kBytes + fftplans : 4448. kBytes + grid : 10949. kBytes + one-center: 32. kBytes + wavefun : 26856. kBytes + + Broyden mixing: mesh for mixing (old mesh) + NGX = 11 NGY = 11 NGZ = 19 + (NGX = 42 NGY = 42 NGZ = 70) + gives a total of 2299 points - initial charge density was supplied: - charge density of overlapping atoms calculated - number of electron 20.0000000 magnetization 2.0000000 - keeping initial charge density in first step + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 20.0000000 magnetization 2.0000000 + keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- - Maximum index for non-local projection operator 2351 - Maximum index for augmentation-charges 4844 (set IRDMAX) + Maximum index for non-local projection operator 2351 + Maximum index for augmentation-charges 4844 (set IRDMAX) -------------------------------------------------------------------------------------------------------- - First call to EWALD: gamma= 0.510 - Maximum number of real-space cells 3x 3x 2 - Maximum number of reciprocal cells 3x 3x 4 + First call to EWALD: gamma= 0.510 + Maximum number of real-space cells 3x 3x 2 + Maximum number of reciprocal cells 3x 3x 4 - FEWALD: cpu time 0.01: real time 0.00 + FEWALD: cpu time 0.01: real time 0.00 ----------------------------------------- Iteration 1( 1) --------------------------------------- - POTLOK: cpu time 0.82: real time 0.36 - SETDIJ: cpu time 0.04: real time 0.04 - EDDAV: cpu time 72.32: real time 18.33 - DOS: cpu time 0.03: real time 0.01 - -------------------------------------------- - LOOP: cpu time 73.23: real time 18.73 + POTLOK: cpu time 0.82: real time 0.36 + SETDIJ: cpu time 0.04: real time 0.04 + EDDAV: cpu time 72.32: real time 18.33 + DOS: cpu time 0.03: real time 0.01 + -------------------------------------------- + LOOP: cpu time 73.23: real time 18.73 - eigenvalue-minimisations : 3855 - total energy-change (2. order) : 0.1849117E+03 (-0.1478111E+04) - number of electron 20.0000000 magnetization 2.0000000 - augmentation part 20.0000000 magnetization 2.0000000 + eigenvalue-minimisations : 3855 + total energy-change (2. order) : 0.1849117E+03 (-0.1478111E+04) + number of electron 20.0000000 magnetization 2.0000000 + augmentation part 20.0000000 magnetization 2.0000000 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 69.31293789 - Ewald energy TEWEN = -1509.13070037 - -1/2 Hartree DENC = -1213.20770494 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 131.58498533 - PAW double counting = 2379.29824340 -2557.18617214 - entropy T*S EENTRO = -0.00515807 - eigenvalues EBANDS = -572.42452749 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = 184.91169990 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 69.31293789 + Ewald energy TEWEN = -1509.13070037 + -1/2 Hartree DENC = -1213.20770494 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 131.58498533 + PAW double counting = 2379.29824340 -2557.18617214 + entropy T*S EENTRO = -0.00515807 + eigenvalues EBANDS = -572.42452749 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = 184.91169990 eV - energy without entropy = 184.91685798 energy(sigma->0) = 184.91427894 + energy without entropy = 184.91685798 energy(sigma->0) = 184.91427894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- - EDDAV: cpu time 68.33: real time 17.38 - DOS: cpu time 0.03: real time 0.01 - -------------------------------------------- - LOOP: cpu time 68.38: real time 17.39 + EDDAV: cpu time 68.33: real time 17.38 + DOS: cpu time 0.03: real time 0.01 + -------------------------------------------- + LOOP: cpu time 68.38: real time 17.39 - eigenvalue-minimisations : 3595 - total energy-change (2. order) :-0.1634378E+03 (-0.1612268E+03) - number of electron 20.0000000 magnetization 2.0000000 - augmentation part 20.0000000 magnetization 2.0000000 + eigenvalue-minimisations : 3595 + total energy-change (2. order) :-0.1634378E+03 (-0.1612268E+03) + number of electron 20.0000000 magnetization 2.0000000 + augmentation part 20.0000000 magnetization 2.0000000 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 69.31293789 - Ewald energy TEWEN = -1509.13070037 - -1/2 Hartree DENC = -1213.20770494 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 131.58498533 - PAW double counting = 2379.29824340 -2557.18617214 - entropy T*S EENTRO = -0.00158153 - eigenvalues EBANDS = -735.86594558 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = 21.47385836 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 69.31293789 + Ewald energy TEWEN = -1509.13070037 + -1/2 Hartree DENC = -1213.20770494 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 131.58498533 + PAW double counting = 2379.29824340 -2557.18617214 + entropy T*S EENTRO = -0.00158153 + eigenvalues EBANDS = -735.86594558 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = 21.47385836 eV - energy without entropy = 21.47543988 energy(sigma->0) = 21.47464912 + energy without entropy = 21.47543988 energy(sigma->0) = 21.47464912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- - EDDAV: cpu time 99.65: real time 25.36 - DOS: cpu time 0.03: real time 0.01 - -------------------------------------------- - LOOP: cpu time 99.71: real time 25.38 + EDDAV: cpu time 99.65: real time 25.36 + DOS: cpu time 0.03: real time 0.01 + -------------------------------------------- + LOOP: cpu time 99.71: real time 25.38 - eigenvalue-minimisations : 5698 - total energy-change (2. order) :-0.2281979E+02 (-0.2268717E+02) - number of electron 20.0000000 magnetization 2.0000000 - augmentation part 20.0000000 magnetization 2.0000000 + eigenvalue-minimisations : 5698 + total energy-change (2. order) :-0.2281979E+02 (-0.2268717E+02) + number of electron 20.0000000 magnetization 2.0000000 + augmentation part 20.0000000 magnetization 2.0000000 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 69.31293789 - Ewald energy TEWEN = -1509.13070037 - -1/2 Hartree DENC = -1213.20770494 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 131.58498533 - PAW double counting = 2379.29824340 -2557.18617214 - entropy T*S EENTRO = -0.00231857 - eigenvalues EBANDS = -758.68499572 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -1.34592883 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 69.31293789 + Ewald energy TEWEN = -1509.13070037 + -1/2 Hartree DENC = -1213.20770494 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 131.58498533 + PAW double counting = 2379.29824340 -2557.18617214 + entropy T*S EENTRO = -0.00231857 + eigenvalues EBANDS = -758.68499572 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -1.34592883 eV - energy without entropy = -1.34361026 energy(sigma->0) = -1.34476955 + energy without entropy = -1.34361026 energy(sigma->0) = -1.34476955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- - EDDAV: cpu time 61.09: real time 15.54 - DOS: cpu time 0.03: real time 0.01 - -------------------------------------------- - LOOP: cpu time 61.14: real time 15.55 + EDDAV: cpu time 61.09: real time 15.54 + DOS: cpu time 0.03: real time 0.01 + -------------------------------------------- + LOOP: cpu time 61.14: real time 15.55 - eigenvalue-minimisations : 3098 - total energy-change (2. order) :-0.9146736E+00 (-0.9138919E+00) - number of electron 20.0000000 magnetization 2.0000000 - augmentation part 20.0000000 magnetization 2.0000000 + eigenvalue-minimisations : 3098 + total energy-change (2. order) :-0.9146736E+00 (-0.9138919E+00) + number of electron 20.0000000 magnetization 2.0000000 + augmentation part 20.0000000 magnetization 2.0000000 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 69.31293789 - Ewald energy TEWEN = -1509.13070037 - -1/2 Hartree DENC = -1213.20770494 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 131.58498533 - PAW double counting = 2379.29824340 -2557.18617214 - entropy T*S EENTRO = -0.00359661 - eigenvalues EBANDS = -759.59839124 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -2.26060239 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 69.31293789 + Ewald energy TEWEN = -1509.13070037 + -1/2 Hartree DENC = -1213.20770494 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 131.58498533 + PAW double counting = 2379.29824340 -2557.18617214 + entropy T*S EENTRO = -0.00359661 + eigenvalues EBANDS = -759.59839124 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -2.26060239 eV - energy without entropy = -2.25700578 energy(sigma->0) = -2.25880409 + energy without entropy = -2.25700578 energy(sigma->0) = -2.25880409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- - EDDAV: cpu time 85.92: real time 21.82 - DOS: cpu time 0.02: real time 0.01 - CHARGE: cpu time 1.67: real time 1.35 - MIXING: cpu time 0.00: real time 0.01 - -------------------------------------------- - LOOP: cpu time 87.64: real time 23.19 + EDDAV: cpu time 85.92: real time 21.82 + DOS: cpu time 0.02: real time 0.01 + CHARGE: cpu time 1.67: real time 1.35 + MIXING: cpu time 0.00: real time 0.01 + -------------------------------------------- + LOOP: cpu time 87.64: real time 23.19 - eigenvalue-minimisations : 4771 - total energy-change (2. order) :-0.2414754E-01 (-0.2414680E-01) - number of electron 19.9999955 magnetization 0.1190938 - augmentation part 7.2264963 magnetization 0.0298736 + eigenvalue-minimisations : 4771 + total energy-change (2. order) :-0.2414754E-01 (-0.2414680E-01) + number of electron 19.9999955 magnetization 0.1190938 + augmentation part 7.2264963 magnetization 0.0298736 - Broyden mixing: - rms(total) = 0.14467E+01 rms(broyden)= 0.14448E+01 - rms(prec ) = 0.14787E+01 - weight for this iteration 100.00 + Broyden mixing: + rms(total) = 0.14467E+01 rms(broyden)= 0.14448E+01 + rms(prec ) = 0.14787E+01 + weight for this iteration 100.00 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 69.31293789 - Ewald energy TEWEN = -1509.13070037 - -1/2 Hartree DENC = -1213.20770494 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 131.58498533 - PAW double counting = 2379.29824340 -2557.18617214 - entropy T*S EENTRO = -0.00361813 - eigenvalues EBANDS = -759.62251726 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -2.28474994 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 69.31293789 + Ewald energy TEWEN = -1509.13070037 + -1/2 Hartree DENC = -1213.20770494 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 131.58498533 + PAW double counting = 2379.29824340 -2557.18617214 + entropy T*S EENTRO = -0.00361813 + eigenvalues EBANDS = -759.62251726 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -2.28474994 eV - energy without entropy = -2.28113180 energy(sigma->0) = -2.28294087 + energy without entropy = -2.28113180 energy(sigma->0) = -2.28294087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- - POTLOK: cpu time 0.31: real time 0.31 - SETDIJ: cpu time 0.02: real time 0.03 - EDDAV: cpu time 76.20: real time 19.40 - DOS: cpu time 0.03: real time 0.01 - CHARGE: cpu time 1.56: real time 1.54 - MIXING: cpu time 0.00: real time 0.01 - -------------------------------------------- - LOOP: cpu time 78.13: real time 21.29 + POTLOK: cpu time 0.31: real time 0.31 + SETDIJ: cpu time 0.02: real time 0.03 + EDDAV: cpu time 76.20: real time 19.40 + DOS: cpu time 0.03: real time 0.01 + CHARGE: cpu time 1.56: real time 1.54 + MIXING: cpu time 0.00: real time 0.01 + -------------------------------------------- + LOOP: cpu time 78.13: real time 21.29 - eigenvalue-minimisations : 4058 - total energy-change (2. order) :-0.5302503E+00 (-0.4079199E-01) - number of electron 19.9999956 magnetization 0.0859080 - augmentation part 7.2187123 magnetization 0.0013694 + eigenvalue-minimisations : 4058 + total energy-change (2. order) :-0.5302503E+00 (-0.4079199E-01) + number of electron 19.9999956 magnetization 0.0859080 + augmentation part 7.2187123 magnetization 0.0013694 - Broyden mixing: - rms(total) = 0.63580E+00 rms(broyden)= 0.63564E+00 - rms(prec ) = 0.66254E+00 - weight for this iteration 100.00 + Broyden mixing: + rms(total) = 0.63580E+00 rms(broyden)= 0.63564E+00 + rms(prec ) = 0.66254E+00 + weight for this iteration 100.00 - eigenvalues of (default mixing * dielectric matrix) - average eigenvalue GAMMA= 0.7023 - 0.7023 + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7023 + 0.7023 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 69.31293789 - Ewald energy TEWEN = -1509.13070037 - -1/2 Hartree DENC = -1202.18647327 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 130.95278318 - PAW double counting = 2319.21089180 -2504.39821024 - entropy T*S EENTRO = -0.00373291 - eigenvalues EBANDS = -763.24229265 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -2.81500027 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 69.31293789 + Ewald energy TEWEN = -1509.13070037 + -1/2 Hartree DENC = -1202.18647327 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 130.95278318 + PAW double counting = 2319.21089180 -2504.39821024 + entropy T*S EENTRO = -0.00373291 + eigenvalues EBANDS = -763.24229265 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -2.81500027 eV - energy without entropy = -2.81126736 energy(sigma->0) = -2.81313382 + energy without entropy = -2.81126736 energy(sigma->0) = -2.81313382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- - POTLOK: cpu time 0.31: real time 0.31 - SETDIJ: cpu time 0.02: real time 0.03 - EDDAV: cpu time 62.69: real time 15.92 - DOS: cpu time 0.02: real time 0.01 - CHARGE: cpu time 1.48: real time 1.48 - MIXING: cpu time 0.00: real time 0.01 - -------------------------------------------- - LOOP: cpu time 64.53: real time 17.76 + POTLOK: cpu time 0.31: real time 0.31 + SETDIJ: cpu time 0.02: real time 0.03 + EDDAV: cpu time 62.69: real time 15.92 + DOS: cpu time 0.02: real time 0.01 + CHARGE: cpu time 1.48: real time 1.48 + MIXING: cpu time 0.00: real time 0.01 + -------------------------------------------- + LOOP: cpu time 64.53: real time 17.76 - eigenvalue-minimisations : 3154 - total energy-change (2. order) :-0.1966426E+00 (-0.8598517E-02) - number of electron 19.9999956 magnetization -0.0346512 - augmentation part 7.2151247 magnetization -0.0415791 + eigenvalue-minimisations : 3154 + total energy-change (2. order) :-0.1966426E+00 (-0.8598517E-02) + number of electron 19.9999956 magnetization -0.0346512 + augmentation part 7.2151247 magnetization -0.0415791 - Broyden mixing: - rms(total) = 0.15702E+00 rms(broyden)= 0.15698E+00 - rms(prec ) = 0.20587E+00 - weight for this iteration 100.00 + Broyden mixing: + rms(total) = 0.15702E+00 rms(broyden)= 0.15698E+00 + rms(prec ) = 0.20587E+00 + weight for this iteration 100.00 - eigenvalues of (default mixing * dielectric matrix) - average eigenvalue GAMMA= 1.0191 - 1.3486 0.6895 + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0191 + 1.3486 0.6895 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 69.31293789 - Ewald energy TEWEN = -1509.13070037 - -1/2 Hartree DENC = -1197.50304349 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 130.68213120 - PAW double counting = 2294.41987622 -2482.77349691 - entropy T*S EENTRO = -0.00264297 - eigenvalues EBANDS = -764.68650077 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -3.01164291 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 69.31293789 + Ewald energy TEWEN = -1509.13070037 + -1/2 Hartree DENC = -1197.50304349 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 130.68213120 + PAW double counting = 2294.41987622 -2482.77349691 + entropy T*S EENTRO = -0.00264297 + eigenvalues EBANDS = -764.68650077 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -3.01164291 eV - energy without entropy = -3.00899993 energy(sigma->0) = -3.01032142 + energy without entropy = -3.00899993 energy(sigma->0) = -3.01032142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- - POTLOK: cpu time 0.31: real time 0.31 - SETDIJ: cpu time 0.02: real time 0.03 - EDDAV: cpu time 64.85: real time 16.51 - DOS: cpu time 0.03: real time 0.01 - CHARGE: cpu time 1.68: real time 1.50 - MIXING: cpu time 0.00: real time 0.01 - -------------------------------------------- - LOOP: cpu time 66.90: real time 18.36 + POTLOK: cpu time 0.31: real time 0.31 + SETDIJ: cpu time 0.02: real time 0.03 + EDDAV: cpu time 64.85: real time 16.51 + DOS: cpu time 0.03: real time 0.01 + CHARGE: cpu time 1.68: real time 1.50 + MIXING: cpu time 0.00: real time 0.01 + -------------------------------------------- + LOOP: cpu time 66.90: real time 18.36 - eigenvalue-minimisations : 3301 - total energy-change (2. order) : 0.1855366E-02 (-0.1852424E-02) - number of electron 19.9999956 magnetization -0.0342307 - augmentation part 7.2094654 magnetization -0.0134992 + eigenvalue-minimisations : 3301 + total energy-change (2. order) : 0.1855366E-02 (-0.1852424E-02) + number of electron 19.9999956 magnetization -0.0342307 + augmentation part 7.2094654 magnetization -0.0134992 - Broyden mixing: - rms(total) = 0.50079E-01 rms(broyden)= 0.50065E-01 - rms(prec ) = 0.60791E-01 - weight for this iteration 100.00 + Broyden mixing: + rms(total) = 0.50079E-01 rms(broyden)= 0.50065E-01 + rms(prec ) = 0.60791E-01 + weight for this iteration 100.00 - eigenvalues of (default mixing * dielectric matrix) - average eigenvalue GAMMA= 1.1654 - 2.0332 0.7916 0.6715 + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1654 + 2.0332 0.7916 0.6715 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 69.31293789 - Ewald energy TEWEN = -1509.13070037 - -1/2 Hartree DENC = -1188.73756106 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 130.36487908 - PAW double counting = 2249.63228800 -2443.84408744 - entropy T*S EENTRO = -0.00252793 - eigenvalues EBANDS = -767.27481203 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -3.00978754 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 69.31293789 + Ewald energy TEWEN = -1509.13070037 + -1/2 Hartree DENC = -1188.73756106 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 130.36487908 + PAW double counting = 2249.63228800 -2443.84408744 + entropy T*S EENTRO = -0.00252793 + eigenvalues EBANDS = -767.27481203 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -3.00978754 eV - energy without entropy = -3.00725961 energy(sigma->0) = -3.00852358 + energy without entropy = -3.00725961 energy(sigma->0) = -3.00852358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- - POTLOK: cpu time 0.31: real time 0.31 - SETDIJ: cpu time 0.02: real time 0.03 - EDDAV: cpu time 71.70: real time 18.22 - DOS: cpu time 0.02: real time 0.01 - CHARGE: cpu time 1.79: real time 1.44 - MIXING: cpu time 0.01: real time 0.01 - -------------------------------------------- - LOOP: cpu time 73.86: real time 20.09 + POTLOK: cpu time 0.31: real time 0.31 + SETDIJ: cpu time 0.02: real time 0.03 + EDDAV: cpu time 71.70: real time 18.22 + DOS: cpu time 0.02: real time 0.01 + CHARGE: cpu time 1.79: real time 1.44 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 73.86: real time 20.09 - eigenvalue-minimisations : 3763 - total energy-change (2. order) :-0.4654601E-02 (-0.3144485E-03) - number of electron 19.9999956 magnetization -0.0029324 - augmentation part 7.2060414 magnetization -0.0018037 + eigenvalue-minimisations : 3763 + total energy-change (2. order) :-0.4654601E-02 (-0.3144485E-03) + number of electron 19.9999956 magnetization -0.0029324 + augmentation part 7.2060414 magnetization -0.0018037 - Broyden mixing: - rms(total) = 0.10751E-01 rms(broyden)= 0.10688E-01 - rms(prec ) = 0.14552E-01 - weight for this iteration 100.00 + Broyden mixing: + rms(total) = 0.10751E-01 rms(broyden)= 0.10688E-01 + rms(prec ) = 0.14552E-01 + weight for this iteration 100.00 - eigenvalues of (default mixing * dielectric matrix) - average eigenvalue GAMMA= 1.2022 - 2.3530 1.0716 0.6717 0.7126 + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2022 + 2.3530 1.0716 0.6717 0.7126 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 69.31293789 - Ewald energy TEWEN = -1509.13070037 - -1/2 Hartree DENC = -1186.40100443 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 130.28498359 - PAW double counting = 2239.18644048 -2434.88425069 - entropy T*S EENTRO = -0.00222950 - eigenvalues EBANDS = -768.05041541 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -3.01444214 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 69.31293789 + Ewald energy TEWEN = -1509.13070037 + -1/2 Hartree DENC = -1186.40100443 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 130.28498359 + PAW double counting = 2239.18644048 -2434.88425069 + entropy T*S EENTRO = -0.00222950 + eigenvalues EBANDS = -768.05041541 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -3.01444214 eV - energy without entropy = -3.01221264 energy(sigma->0) = -3.01332739 + energy without entropy = -3.01221264 energy(sigma->0) = -3.01332739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- - POTLOK: cpu time 0.36: real time 0.36 - SETDIJ: cpu time 0.04: real time 0.04 - EDDAV: cpu time 72.88: real time 18.59 - DOS: cpu time 0.03: real time 0.01 - CHARGE: cpu time 1.60: real time 1.38 - MIXING: cpu time 0.00: real time 0.01 - -------------------------------------------- - LOOP: cpu time 74.91: real time 20.38 + POTLOK: cpu time 0.36: real time 0.36 + SETDIJ: cpu time 0.04: real time 0.04 + EDDAV: cpu time 72.88: real time 18.59 + DOS: cpu time 0.03: real time 0.01 + CHARGE: cpu time 1.60: real time 1.38 + MIXING: cpu time 0.00: real time 0.01 + -------------------------------------------- + LOOP: cpu time 74.91: real time 20.38 - eigenvalue-minimisations : 3840 - total energy-change (2. order) :-0.3286451E-03 (-0.6836854E-04) - number of electron 19.9999956 magnetization 0.0026349 - augmentation part 7.2037480 magnetization 0.0040183 + eigenvalue-minimisations : 3840 + total energy-change (2. order) :-0.3286451E-03 (-0.6836854E-04) + number of electron 19.9999956 magnetization 0.0026349 + augmentation part 7.2037480 magnetization 0.0040183 - Broyden mixing: - rms(total) = 0.43979E-02 rms(broyden)= 0.43663E-02 - rms(prec ) = 0.66205E-02 - weight for this iteration 100.00 + Broyden mixing: + rms(total) = 0.43979E-02 rms(broyden)= 0.43663E-02 + rms(prec ) = 0.66205E-02 + weight for this iteration 100.00 - eigenvalues of (default mixing * dielectric matrix) - average eigenvalue GAMMA= 1.1525 - 2.3338 1.1845 0.8600 0.7065 0.6776 + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1525 + 2.3338 1.1845 0.8600 0.7065 0.6776 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 69.31293789 - Ewald energy TEWEN = -1509.13070037 - -1/2 Hartree DENC = -1185.96497063 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 130.27354108 - PAW double counting = 2238.28152512 -2434.19255529 - entropy T*S EENTRO = -0.00221911 - eigenvalues EBANDS = -768.26212577 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -3.01477079 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 69.31293789 + Ewald energy TEWEN = -1509.13070037 + -1/2 Hartree DENC = -1185.96497063 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 130.27354108 + PAW double counting = 2238.28152512 -2434.19255529 + entropy T*S EENTRO = -0.00221911 + eigenvalues EBANDS = -768.26212577 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -3.01477079 eV - energy without entropy = -3.01255168 energy(sigma->0) = -3.01366123 + energy without entropy = -3.01255168 energy(sigma->0) = -3.01366123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- - POTLOK: cpu time 0.31: real time 0.31 - SETDIJ: cpu time 0.03: real time 0.03 - EDDAV: cpu time 68.57: real time 17.44 - DOS: cpu time 0.03: real time 0.01 - CHARGE: cpu time 1.81: real time 1.48 - MIXING: cpu time 0.01: real time 0.01 - -------------------------------------------- - LOOP: cpu time 70.76: real time 19.28 + POTLOK: cpu time 0.31: real time 0.31 + SETDIJ: cpu time 0.03: real time 0.03 + EDDAV: cpu time 68.57: real time 17.44 + DOS: cpu time 0.03: real time 0.01 + CHARGE: cpu time 1.81: real time 1.48 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 70.76: real time 19.28 - eigenvalue-minimisations : 3546 - total energy-change (2. order) :-0.1637645E-04 (-0.1486553E-04) - number of electron 19.9999956 magnetization 0.0013853 - augmentation part 7.2030863 magnetization 0.0003533 + eigenvalue-minimisations : 3546 + total energy-change (2. order) :-0.1637645E-04 (-0.1486553E-04) + number of electron 19.9999956 magnetization 0.0013853 + augmentation part 7.2030863 magnetization 0.0003533 - Broyden mixing: - rms(total) = 0.21241E-02 rms(broyden)= 0.21071E-02 - rms(prec ) = 0.33290E-02 - weight for this iteration 100.00 + Broyden mixing: + rms(total) = 0.21241E-02 rms(broyden)= 0.21071E-02 + rms(prec ) = 0.33290E-02 + weight for this iteration 100.00 - eigenvalues of (default mixing * dielectric matrix) - average eigenvalue GAMMA= 1.1260 - 2.3051 1.3465 0.9258 0.6771 0.7195 0.7822 + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1260 + 2.3051 1.3465 0.9258 0.6771 0.7195 0.7822 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 69.31293789 - Ewald energy TEWEN = -1509.13070037 - -1/2 Hartree DENC = -1185.94941634 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 130.27629409 - PAW double counting = 2239.39111349 -2435.24169053 - entropy T*S EENTRO = -0.00221765 - eigenvalues EBANDS = -768.34090405 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -3.01478716 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 69.31293789 + Ewald energy TEWEN = -1509.13070037 + -1/2 Hartree DENC = -1185.94941634 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 130.27629409 + PAW double counting = 2239.39111349 -2435.24169053 + entropy T*S EENTRO = -0.00221765 + eigenvalues EBANDS = -768.34090405 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -3.01478716 eV - energy without entropy = -3.01256952 energy(sigma->0) = -3.01367834 + energy without entropy = -3.01256952 energy(sigma->0) = -3.01367834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- - POTLOK: cpu time 0.31: real time 0.31 - SETDIJ: cpu time 0.03: real time 0.03 - EDDAV: cpu time 53.90: real time 13.71 - DOS: cpu time 0.03: real time 0.01 - CHARGE: cpu time 1.96: real time 1.45 - MIXING: cpu time 0.01: real time 0.01 - -------------------------------------------- - LOOP: cpu time 56.24: real time 15.51 + POTLOK: cpu time 0.31: real time 0.31 + SETDIJ: cpu time 0.03: real time 0.03 + EDDAV: cpu time 53.90: real time 13.71 + DOS: cpu time 0.03: real time 0.01 + CHARGE: cpu time 1.96: real time 1.45 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 56.24: real time 15.51 - eigenvalue-minimisations : 2557 - total energy-change (2. order) :-0.1145535E-04 (-0.4690842E-05) - number of electron 19.9999956 magnetization 0.0001259 - augmentation part 7.2026653 magnetization 0.0002981 + eigenvalue-minimisations : 2557 + total energy-change (2. order) :-0.1145535E-04 (-0.4690842E-05) + number of electron 19.9999956 magnetization 0.0001259 + augmentation part 7.2026653 magnetization 0.0002981 - Broyden mixing: - rms(total) = 0.13588E-02 rms(broyden)= 0.13534E-02 - rms(prec ) = 0.14785E-02 - weight for this iteration 100.00 + Broyden mixing: + rms(total) = 0.13588E-02 rms(broyden)= 0.13534E-02 + rms(prec ) = 0.14785E-02 + weight for this iteration 100.00 - eigenvalues of (default mixing * dielectric matrix) - average eigenvalue GAMMA= 1.3017 - 2.5647 2.5647 1.1803 0.8098 0.6878 0.6878 0.6167 + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3017 + 2.5647 2.5647 1.1803 0.8098 0.6878 0.6878 0.6167 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 69.31293789 - Ewald energy TEWEN = -1509.13070037 - -1/2 Hartree DENC = -1185.87707974 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 130.27613170 - PAW double counting = 2239.95223216 -2435.79246234 - entropy T*S EENTRO = -0.00221645 - eigenvalues EBANDS = -768.42343778 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -3.01479862 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 69.31293789 + Ewald energy TEWEN = -1509.13070037 + -1/2 Hartree DENC = -1185.87707974 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 130.27613170 + PAW double counting = 2239.95223216 -2435.79246234 + entropy T*S EENTRO = -0.00221645 + eigenvalues EBANDS = -768.42343778 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -3.01479862 eV - energy without entropy = -3.01258217 energy(sigma->0) = -3.01369040 + energy without entropy = -3.01258217 energy(sigma->0) = -3.01369040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- - POTLOK: cpu time 0.31: real time 0.31 - SETDIJ: cpu time 0.02: real time 0.03 - EDDAV: cpu time 47.79: real time 12.14 - DOS: cpu time 0.02: real time 0.01 - CHARGE: cpu time 1.56: real time 1.49 - MIXING: cpu time 0.01: real time 0.01 - -------------------------------------------- - LOOP: cpu time 49.72: real time 13.99 + POTLOK: cpu time 0.31: real time 0.31 + SETDIJ: cpu time 0.02: real time 0.03 + EDDAV: cpu time 47.79: real time 12.14 + DOS: cpu time 0.02: real time 0.01 + CHARGE: cpu time 1.56: real time 1.49 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 49.72: real time 13.99 - eigenvalue-minimisations : 2137 - total energy-change (2. order) :-0.1416402E-04 (-0.6007901E-06) - number of electron 19.9999956 magnetization 0.0000410 - augmentation part 7.2025586 magnetization 0.0000374 + eigenvalue-minimisations : 2137 + total energy-change (2. order) :-0.1416402E-04 (-0.6007901E-06) + number of electron 19.9999956 magnetization 0.0000410 + augmentation part 7.2025586 magnetization 0.0000374 - Broyden mixing: - rms(total) = 0.14719E-03 rms(broyden)= 0.14315E-03 - rms(prec ) = 0.17036E-03 - weight for this iteration 100.00 + Broyden mixing: + rms(total) = 0.14719E-03 rms(broyden)= 0.14315E-03 + rms(prec ) = 0.17036E-03 + weight for this iteration 100.00 - eigenvalues of (default mixing * dielectric matrix) - average eigenvalue GAMMA= 1.2586 - 2.5928 2.5928 1.1858 0.9186 0.7931 0.6846 0.6846 0.6167 + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2586 + 2.5928 2.5928 1.1858 0.9186 0.7931 0.6846 0.6846 0.6167 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 69.31293789 - Ewald energy TEWEN = -1509.13070037 - -1/2 Hartree DENC = -1185.85026630 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 130.27581988 - PAW double counting = 2240.06858047 -2435.90933751 - entropy T*S EENTRO = -0.00221611 - eigenvalues EBANDS = -768.44942704 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -3.01481278 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 69.31293789 + Ewald energy TEWEN = -1509.13070037 + -1/2 Hartree DENC = -1185.85026630 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 130.27581988 + PAW double counting = 2240.06858047 -2435.90933751 + entropy T*S EENTRO = -0.00221611 + eigenvalues EBANDS = -768.44942704 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -3.01481278 eV - energy without entropy = -3.01259668 energy(sigma->0) = -3.01370473 + energy without entropy = -3.01259668 energy(sigma->0) = -3.01370473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- - POTLOK: cpu time 0.31: real time 0.31 - SETDIJ: cpu time 0.02: real time 0.03 - EDDAV: cpu time 39.90: real time 10.16 - DOS: cpu time 0.03: real time 0.01 - -------------------------------------------- - LOOP: cpu time 40.27: real time 10.51 + POTLOK: cpu time 0.31: real time 0.31 + SETDIJ: cpu time 0.02: real time 0.03 + EDDAV: cpu time 39.90: real time 10.16 + DOS: cpu time 0.03: real time 0.01 + -------------------------------------------- + LOOP: cpu time 40.27: real time 10.51 - eigenvalue-minimisations : 1612 - total energy-change (2. order) : 0.1393331E-05 (-0.7584117E-07) - number of electron 19.9999956 magnetization 0.0000410 - augmentation part 7.2025586 magnetization 0.0000374 + eigenvalue-minimisations : 1612 + total energy-change (2. order) : 0.1393331E-05 (-0.7584117E-07) + number of electron 19.9999956 magnetization 0.0000410 + augmentation part 7.2025586 magnetization 0.0000374 - Free energy of the ion-electron system (eV) - --------------------------------------------------- - alpha Z PSCENC = 69.31293789 - Ewald energy TEWEN = -1509.13070037 - -1/2 Hartree DENC = -1185.84361987 - -exchange EXHF = 0.00000000 - -V(xc)+E(xc) XCENC = 130.27558271 - PAW double counting = 2240.03693250 -2435.88061035 - entropy T*S EENTRO = -0.00221610 - eigenvalues EBANDS = -768.45291410 - atomic energy EATOM = 3456.66979631 - --------------------------------------------------- - free energy TOTEN = -3.01481139 eV + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 69.31293789 + Ewald energy TEWEN = -1509.13070037 + -1/2 Hartree DENC = -1185.84361987 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 130.27558271 + PAW double counting = 2240.03693250 -2435.88061035 + entropy T*S EENTRO = -0.00221610 + eigenvalues EBANDS = -768.45291410 + atomic energy EATOM = 3456.66979631 + --------------------------------------------------- + free energy TOTEN = -3.01481139 eV - energy without entropy = -3.01259529 energy(sigma->0) = -3.01370334 + energy without entropy = -3.01259529 energy(sigma->0) = -3.01370334 -------------------------------------------------------------------------------------------------------- - 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CHARGE: cpu time 1.54: real time 1.54 - FORLOC: cpu time 0.01: real time 0.01 - FORNL : cpu time 18.29: real time 4.64 - STRESS: cpu time 54.94: real time 13.87 - FORHAR: cpu time 0.13: real time 0.03 - MIXING: cpu time 0.02: real time 0.01 + CHARGE: cpu time 1.54: real time 1.54 + FORLOC: cpu time 0.01: real time 0.01 + FORNL : cpu time 18.29: real time 4.64 + STRESS: cpu time 54.94: real time 13.87 + FORHAR: cpu time 0.13: real time 0.03 + MIXING: cpu time 0.02: real time 0.01 - FORCE on cell =-STRESS in cart. coord. units (eV): - Direction XX YY ZZ XY YZ ZX - -------------------------------------------------------------------------------------- - Alpha Z 69.31294 69.31294 69.31294 - Ewald -504.51834 -504.51833 -500.09509 0.00000 0.00000 0.00000 - Hartree 394.48492 394.48492 396.87766 0.00000 0.00000 0.00000 - E(xc) -138.47899 -138.47906 -138.48304 -0.00006 0.00000 0.00000 - Local 42.52213 42.52215 36.12131 0.00003 0.00000 0.00000 - n-local -341.57290 -342.84032 -342.21375 3.14884 -0.41572 -0.66281 - 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FORCES acting on ions - electron-ion (+dipol) ewald-force non-local-force convergence-correction - ----------------------------------------------------------------------------------------------- - 0.482E-05 -.146E-03 0.115E-10 -.182E-05 -.221E-05 -.173E-13 -.130E-16 -.520E-17 -.954E-17 0.138E-07 0.507E-07 -.309E-12 - 0.245E-03 0.146E-03 -.215E-10 0.182E-05 0.221E-05 0.173E-13 -.520E-17 0.121E-16 -.434E-17 -.941E-07 -.507E-07 0.897E-13 - ----------------------------------------------------------------------------------------------- - 0.250E-03 -.215E-10 -.100E-10 0.552E-14 0.105E-13 0.000E+00 -.182E-16 0.694E-17 -.139E-16 -.803E-07 -.181E-11 -.220E-12 - - - POSITION TOTAL-FORCE (eV/Angst) - ----------------------------------------------------------------------------------- - 0.00000 1.78912 1.25830 0.000000 0.000000 0.000000 - 1.54943 0.89456 3.77489 0.000000 0.000000 0.000000 - ----------------------------------------------------------------------------------- - total drift: 0.000250 0.000000 0.000000 + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + 0.482E-05 -.146E-03 0.115E-10 -.182E-05 -.221E-05 -.173E-13 -.130E-16 -.520E-17 -.954E-17 0.138E-07 0.507E-07 -.309E-12 + 0.245E-03 0.146E-03 -.215E-10 0.182E-05 0.221E-05 0.173E-13 -.520E-17 0.121E-16 -.434E-17 -.941E-07 -.507E-07 0.897E-13 + ----------------------------------------------------------------------------------------------- + 0.250E-03 -.215E-10 -.100E-10 0.552E-14 0.105E-13 0.000E+00 -.182E-16 0.694E-17 -.139E-16 -.803E-07 -.181E-11 -.220E-12 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 0.00000 1.78912 1.25830 0.000000 0.000000 0.000000 + 1.54943 0.89456 3.77489 0.000000 0.000000 0.000000 + ----------------------------------------------------------------------------------- + total drift: 0.000250 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- - FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) - --------------------------------------------------- - free energy TOTEN = -3.014811 eV + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -3.014811 eV - energy without entropy= -3.012595 energy(sigma->0) = -3.013703 - + energy without entropy= -3.012595 energy(sigma->0) = -3.013703 + -------------------------------------------------------------------------------------------------------- - POTLOK: cpu time 0.53: real time 0.40 + POTLOK: cpu time 0.53: real time 0.40 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- - - reached required accuracy - stopping structural energy minimisation - writing wavefunctions - LOOP+: cpu time 1041.41: real time 278.57 - 4ORBIT: cpu time 0.00: real time 0.00 + + reached required accuracy - stopping structural energy minimisation + writing wavefunctions + LOOP+: cpu time 1041.41: real time 278.57 + 4ORBIT: cpu time 0.00: real time 0.00 - total amount of memory used by VASP on root node 72904. kBytes + total amount of memory used by VASP on root node 72904. kBytes ======================================================================== - base : 30000. kBytes - nonlr-proj: 619. kBytes - fftplans : 4448. kBytes - grid : 10949. kBytes - one-center: 32. kBytes - wavefun : 26856. kBytes - + base : 30000. kBytes + nonlr-proj: 619. kBytes + fftplans : 4448. kBytes + grid : 10949. kBytes + one-center: 32. kBytes + wavefun : 26856. kBytes - - General timing and accounting informations for this job: - ======================================================== - - Total CPU time used (sec): 1048.874 - User time (sec): 997.826 - System time (sec): 51.047 - Elapsed time (sec): 281.259 - - Maximum memory used (kb): 116408. - Average memory used (kb): 0. - - Minor page faults: 7071975 - Major page faults: 0 - 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